-ISIS- 12091012012D 30 32 0 0 0 0 0 0 0 0999 V2000 2.0792 -3.9042 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.5667 -3.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2792 -3.9875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.7417 -2.7667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 -2.7542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 -3.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9000 -3.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9375 -2.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5542 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8500 -3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1292 -3.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -3.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 -3.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4167 -3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 -3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 -4.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3667 -4.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 -3.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7167 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0375 -2.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -5.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6917 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2000 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 -2.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8625 -2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6292 -5.1792 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 2 11 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 7 2 0 0 0 0 10 5 1 0 0 0 0 11 13 1 0 0 0 0 12 3 1 0 0 0 0 13 16 2 0 0 0 0 14 12 2 0 0 0 0 15 17 2 0 0 0 0 16 15 1 0 0 0 0 17 14 1 0 0 0 0 18 1 1 0 0 0 0 19 4 1 0 0 0 0 20 7 1 0 0 0 0 21 8 1 0 0 0 0 22 9 1 0 0 0 0 23 10 1 0 0 0 0 24 18 1 0 0 0 0 25 19 1 0 0 0 0 26 21 2 0 0 0 0 27 20 2 0 0 0 0 28 27 1 0 0 0 0 29 23 2 0 0 0 0 9 6 1 0 0 0 0 28 22 2 0 0 0 0 8 10 2 0 0 0 0 26 29 1 0 0 0 0 M CHG 2 1 1 30 -1 M END > (D0318) D0318 > (D0318) 3-Ethyl-2-{(1E,3E,5E)-7-[3-ethyl-1,3-benzothiazol-2(3H)-ylidene]-1,3,5-heptatrienyl}-1,3-benzothiazol-3-ium iodide > (D0318) 3071-70-3 > (D0318) 183-184 œC (ref. 1) > (D0318) 764.0 > (D0318) DY > (D0318) 3,3'-Diethyl-2,2'-thiatricarbocyanine iodide; Thiatricarbocyanine iodide, 3,3'-diethyl- (8CI); Benzothiazolium, 3-ethyl-2-[7-(3-ethyl-2-benzothiazolinylidene)-1,3,5-heptatrienyl]-, iodide (8CI); 3-Ethyl-2-[7-(3-ethyl-2-benzothiazolinylidene)-1,3,5-heptatrienyl]benzothiazolium iodide (6CI, 7CI); 3,3'-Diethylthiatricarbocyanine iodide; DTTC; DTTCI ; 3,3'-Diethyl-2,2'-thiatricarbocyanine iodide; Thiatricarbocyanine iodide, 3,3'-diethyl- (8CI); Benzothiazolium, 3-ethyl-2-[7-(3-ethyl-2-benzothiazolinylidene)-1,3,5-heptatrienyl]-, iodide (8CI); 3-Ethyl-2-[7-(3-ethyl-2-benzothiazolinylidene)-1,3,5-heptatrienyl]benzothiazolium iodide (6CI, 7CI); 3,3'-Diethylthiatricarbocyanine iodide; DTTC; DTTCI ; 3,3'-Diethyl-2,2'-thiatricarbocyanine iodide; Thiatricarbocyanine iodide, 3,3'-diethyl- (8CI); Benzothiazolium, 3-ethyl-2-[7-(3-ethyl-2-benzothiazolinylidene)-1,3,5-heptatrienyl]-, iodide (8CI); 3-Ethyl-2-[7-(3-ethyl-2-benzothiazolinylidene)-1,3,5-heptatrienyl]benzothiazolium iodide (6CI, 7CI); 3,3'-Diethylthiatricarbocyanine iodide; DTTC; DTTCI ; 3,3'-Diethyl-2,2'-thiatricarbocyanine iodide; Thiatricarbocyanine iodide, 3,3'-diethyl- (8CI); Benzothiazolium, 3-ethyl-2-[7-(3-ethyl-2-benzothiazolinylidene)-1,3,5-heptatrienyl]-, iodide (8CI); 3-Ethyl-2-[7-(3-ethyl-2-benzothiazolinylidene)-1,3,5-heptatrienyl]benzothiazolium iodide (6CI, 7CI); 3,3'-Diethylthiatricarbocyanine iodide; DTTC; DTTCI > (D0318) true $$$$ -ISIS- 11270914432D 36 39 0 0 0 0 0 0 0 0999 V2000 1.4250 -3.1667 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7292 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0292 -3.1917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.5917 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3250 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6042 -3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 -4.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4417 -4.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0292 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8792 -4.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1625 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3125 -4.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -4.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -3.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -5.1542 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 2.1292 -4.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7250 -3.1875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7542 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4417 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3417 -1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8917 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7250 -5.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7625 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9042 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6250 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 8 2 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 5 6 2 0 0 0 0 6 4 1 0 0 0 0 7 1 1 0 0 0 0 8 14 1 0 0 0 0 9 2 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 12 9 2 0 0 0 0 13 4 1 0 0 0 0 14 16 2 0 0 0 0 15 7 2 0 0 0 0 16 17 1 0 0 0 0 17 20 2 0 0 0 0 18 1 2 0 0 0 0 20 18 1 0 0 0 0 21 2 1 0 0 0 0 22 1 1 0 0 0 0 23 3 1 0 0 0 0 24 8 1 0 0 0 0 25 30 1 0 0 0 0 26 5 1 0 0 0 0 27 6 1 0 0 0 0 28 7 1 0 0 0 0 29 15 1 0 0 0 0 30 24 1 0 0 0 0 31 22 1 0 0 0 0 32 23 1 0 0 0 0 33 27 2 0 0 0 0 34 33 1 0 0 0 0 35 28 2 0 0 0 0 36 35 1 0 0 0 0 15 17 1 0 0 0 0 36 29 2 0 0 0 0 25 9 1 0 0 0 0 3 5 1 0 0 0 0 26 34 2 0 0 0 0 M CHG 2 1 1 19 -1 M END > (D0322) D0322 > (D0322) 4-(2-{2-Chloro-3-[2-(1-ethyl-1,4-dihydro-4-quinolinyliden)ethylidene]-1-cyclohexenyl}-1-ethenyl)-1-ethylquinolinium bromide > (D0322) 151648-23-6 > (D0322) 965.0 > (D0322) DY > (D0322) Quinolinium, 4-[(E)-2-[2-chloro-3-[(E)-2-[1-ethyl-4(1H)-quinolinylidene]ethylidene]-1-cyclohexen-1-yl]ethenyl]-1-ethyl-, bromide > (D0322) true $$$$ -ISIS- 11270914432D 34 36 0 0 0 0 0 0 0 0999 V2000 3.4792 -3.5667 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.0167 -3.3792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.9042 -2.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6417 -2.2167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8792 -2.3667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6625 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8292 -3.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2167 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0042 -4.7167 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 7.1667 -2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4750 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0417 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0625 -4.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9917 -3.8917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 -4.7250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0125 -5.5417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8292 -4.7042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4167 -3.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3292 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2375 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 -4.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2625 -4.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4625 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0417 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3875 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0917 -4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4792 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -3.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 12 2 0 0 0 0 4 1 2 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 7 2 0 0 0 0 10 5 1 0 0 0 0 12 14 1 0 0 0 0 13 4 1 0 0 0 0 14 16 2 0 0 0 0 15 13 2 0 0 0 0 16 15 1 0 0 0 0 17 1 1 0 0 0 0 18 11 1 0 0 0 0 19 11 1 0 0 0 0 20 11 1 0 0 0 0 21 11 1 0 0 0 0 22 2 1 0 0 0 0 23 5 1 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 26 6 1 0 0 0 0 27 7 1 0 0 0 0 28 8 1 0 0 0 0 29 9 1 0 0 0 0 30 10 1 0 0 0 0 31 27 2 0 0 0 0 32 28 2 0 0 0 0 33 30 2 0 0 0 0 34 31 1 0 0 0 0 9 6 1 0 0 0 0 34 29 2 0 0 0 0 8 10 2 0 0 0 0 32 33 1 0 0 0 0 M CHG 2 1 1 11 -1 M END > (D0530) D0530 > (D0530) 1,3,3-Trimethyl-2-[5-(1,3,3-trimethyl-2,3-dihydro-1H-2-indolyliden)-1,3-pentadienyl]-3H-indolium tetrafluoroborat > (D0530) 38575-74-5 > (D0530) 637.0 > (D0530) DY > (D0530) 1,1',3,3,3',3'-Hexamethylindodicarbocyanine tetrafluoroborate, Borate(1-), tetrafluoro-, 2-[5-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1,4-pentadienyl]-1,3,3-trimethyl-3H-indolium > (D0530) true $$$$ -ISIS- 11270914432D 36 38 0 0 0 0 0 0 0 0999 V2000 2.7417 -3.7875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.7375 -3.7167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.5917 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3125 -2.5167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0667 -2.6417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9292 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5417 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9042 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 -4.4167 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 7.8000 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1000 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6667 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3625 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 -2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 -4.4042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 -5.2375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5917 -4.4167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 -3.5875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1750 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9792 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8875 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -4.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -4.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7292 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1917 -3.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8250 -4.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 -3.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -4.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 12 2 0 0 0 0 4 1 2 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 7 2 0 0 0 0 10 5 1 0 0 0 0 12 14 1 0 0 0 0 13 4 1 0 0 0 0 14 17 2 0 0 0 0 15 13 2 0 0 0 0 16 18 2 0 0 0 0 17 16 1 0 0 0 0 18 15 1 0 0 0 0 19 1 1 0 0 0 0 20 11 1 0 0 0 0 21 11 1 0 0 0 0 22 11 1 0 0 0 0 23 11 1 0 0 0 0 24 2 1 0 0 0 0 25 5 1 0 0 0 0 26 5 1 0 0 0 0 27 6 1 0 0 0 0 28 6 1 0 0 0 0 29 7 1 0 0 0 0 30 8 1 0 0 0 0 31 9 1 0 0 0 0 32 10 1 0 0 0 0 33 32 2 0 0 0 0 34 30 2 0 0 0 0 35 36 1 0 0 0 0 36 29 2 0 0 0 0 9 6 1 0 0 0 0 35 31 2 0 0 0 0 8 10 2 0 0 0 0 34 33 1 0 0 0 0 M CHG 2 1 1 11 -1 M END > (D0531) D0531 > (D0531) 1,3,3-Trimethyl-2-[(1E,3E,5E)-7-(1,3,3-trimethyl-2,3-dihydro-1H-2-indolyliden)-1,3,5-heptatrienyl]-3H-indolium tetrafluoroborat > (D0531) 61575-73-3 > (D0531) 741.0 > (D0531) DY > (D0531) 1,1',3,3,3',3'-Hexamethylindotricarbocyanine tetrafluoroborate > (D0531) true $$$$ -ISIS- 11270914432D 45 49 0 0 0 0 0 0 0 0999 V2000 2.1167 -2.8125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.6042 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3792 -3.0375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.5667 -6.0792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6417 -1.9250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8375 -1.7000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5917 -2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8917 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4417 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8667 -3.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 -2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1750 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3917 -6.0792 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5667 -5.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7417 -6.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 -6.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 -1.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9125 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6167 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5667 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8167 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9125 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7167 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8292 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -3.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -3.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 -4.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 -1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6542 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1000 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5542 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1250 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 12 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 1 1 0 0 0 0 9 4 1 0 0 0 0 10 8 2 0 0 0 0 11 6 1 0 0 0 0 12 15 1 0 0 0 0 13 3 1 0 0 0 0 14 17 2 0 0 0 0 15 16 2 0 0 0 0 16 14 1 0 0 0 0 17 18 1 0 0 0 0 18 13 2 0 0 0 0 19 5 1 0 0 0 0 20 5 2 0 0 0 0 21 5 2 0 0 0 0 22 5 2 0 0 0 0 23 14 1 0 0 0 0 24 1 1 0 0 0 0 25 4 1 0 0 0 0 26 6 1 0 0 0 0 27 6 1 0 0 0 0 28 7 1 0 0 0 0 29 7 1 0 0 0 0 30 8 1 0 0 0 0 31 9 1 0 0 0 0 32 10 1 0 0 0 0 33 11 1 0 0 0 0 34 17 1 0 0 0 0 35 36 1 0 0 0 0 36 34 1 0 0 0 0 37 23 1 0 0 0 0 38 23 2 0 0 0 0 39 30 2 0 0 0 0 40 33 2 0 0 0 0 41 31 2 0 0 0 0 42 39 1 0 0 0 0 43 38 1 0 0 0 0 44 37 2 0 0 0 0 45 43 2 0 0 0 0 10 7 1 0 0 0 0 42 32 2 0 0 0 0 35 16 1 0 0 0 0 45 44 1 0 0 0 0 9 11 2 0 0 0 0 41 40 1 0 0 0 0 M CHG 2 1 1 19 -1 M END > (D0533) D0533 > (D0533) 1,3,3-Trimethyl-2-(2-{2-phenyl-3-[2-(1,3,3-trimethyl-2,3-dihydro-1H-2-indolyliden)ethylidene]-1-cyclohexenyl}-1-ethenyl)-3H-indolium perchloride > (D0533) 70446-36-5 > (D0533) 265-266 œC (ref. 1) > (D0533) 754.0 > (D0533) DY > (D0533) 3H-Indolium, 2-[2-[3-[(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)ethylidene]-2-phenyl-1-cyclohexen-1-yl]ethenyl]-1,3,3-trimethyl-, perchlorate (9CI) > (D0533) true $$$$ -ISIS- 11270914432D 44 48 0 0 0 0 0 0 0 0999 V2000 2.1167 -2.8125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.6042 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3792 -3.0375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.5667 -6.0792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6417 -1.9250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8375 -1.7000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5917 -2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8917 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4417 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8667 -3.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 -2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1750 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3917 -6.0792 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5667 -6.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 -5.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7417 -6.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 -1.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -3.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -3.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9125 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6167 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8167 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5667 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9125 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7167 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8292 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 -1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1000 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6542 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1250 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5542 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 12 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 1 1 0 0 0 0 9 4 1 0 0 0 0 10 8 2 0 0 0 0 11 6 1 0 0 0 0 12 17 1 0 0 0 0 13 3 1 0 0 0 0 14 15 2 0 0 0 0 15 18 1 0 0 0 0 16 14 1 0 0 0 0 17 16 2 0 0 0 0 18 13 2 0 0 0 0 19 5 1 0 0 0 0 20 5 2 0 0 0 0 21 5 2 0 0 0 0 22 5 2 0 0 0 0 23 14 1 0 0 0 0 24 25 1 0 0 0 0 25 15 1 0 0 0 0 26 1 1 0 0 0 0 27 4 1 0 0 0 0 28 6 1 0 0 0 0 29 6 1 0 0 0 0 30 7 1 0 0 0 0 31 7 1 0 0 0 0 32 8 1 0 0 0 0 33 9 1 0 0 0 0 34 11 1 0 0 0 0 35 10 1 0 0 0 0 36 23 2 0 0 0 0 37 23 1 0 0 0 0 38 33 2 0 0 0 0 39 40 1 0 0 0 0 40 32 2 0 0 0 0 41 34 2 0 0 0 0 42 37 2 0 0 0 0 43 36 1 0 0 0 0 44 42 1 0 0 0 0 10 7 1 0 0 0 0 39 35 2 0 0 0 0 24 16 1 0 0 0 0 44 43 2 0 0 0 0 9 11 2 0 0 0 0 38 41 1 0 0 0 0 M CHG 2 1 1 19 -1 M END > (D0534) D0534 > (D0534) 1,3,3-Trimethyl-2-(2-{2-phenyl-3-[2-(1,3,3-trimethyl-2,3-dihydro-1H-2-indolyliden)ethylidene]-1-cyclopentenyl}-1-ethenyl)-3H-indolium perchloride > (D0534) 70446-30-9 > (D0534) 255-256 œC (ref. 2) > (D0534) 785.0 > (D0534) DY > (D0534) 3H-Indolium, 2-[2-[3-[(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)ethylidene]-2-phenyl-1-cyclopenten-1-yl]ethenyl]-1,3,3-trimethyl-, perchlorate (9CI) > (D0534) true $$$$ -ISIS- 11270914432D 40 43 0 0 0 0 0 0 0 0999 V2000 -1.0333 -0.3542 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4542 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2292 -0.5792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.4917 0.5333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3125 0.7583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5583 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7417 0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1125 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2917 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7167 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1333 -2.3750 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 4.0250 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 0.6708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 -2.3625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 -3.1917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 -2.3750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1208 -1.5417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4667 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3833 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5667 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4958 1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9500 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3208 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7708 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5042 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 11 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 7 2 0 0 0 0 10 5 1 0 0 0 0 11 15 1 0 0 0 0 12 3 1 0 0 0 0 13 17 2 0 0 0 0 15 18 2 0 0 0 0 16 12 2 0 0 0 0 17 16 1 0 0 0 0 18 13 1 0 0 0 0 19 1 1 0 0 0 0 20 13 1 0 0 0 0 21 14 1 0 0 0 0 22 14 1 0 0 0 0 23 14 1 0 0 0 0 24 14 1 0 0 0 0 25 4 1 0 0 0 0 26 5 1 0 0 0 0 27 5 1 0 0 0 0 28 6 1 0 0 0 0 29 6 1 0 0 0 0 30 7 1 0 0 0 0 31 8 1 0 0 0 0 32 9 1 0 0 0 0 33 10 1 0 0 0 0 34 17 1 0 0 0 0 35 36 1 0 0 0 0 36 34 1 0 0 0 0 37 31 2 0 0 0 0 38 39 1 0 0 0 0 39 30 2 0 0 0 0 40 33 2 0 0 0 0 6 9 1 0 0 0 0 32 38 2 0 0 0 0 18 35 1 0 0 0 0 10 8 2 0 0 0 0 40 37 1 0 0 0 0 M CHG 2 1 1 14 -1 M END > (D0642) D0642 > (D0642) 2-(2-{2-Chloro-3-[2-(1,3,3-trimethyl-2,3-dihydro-1H-2-indolyliden)ethylidene]-1-cyclohexenyl}-1-ethenyl)-1,3,3-trimethyl-3H-indolium > (D0642) 439859-04-8 > (D0642) 775.0 > (D0642) DY > (D0642) 3H-Indolium, 2-[2-[2-chloro-3-[(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-1,3,3-trimethyl-, tetrafluoroborate(1-) (9CI) > (D0642) true $$$$ -ISIS- 11270914432D 54 60 0 0 0 0 0 0 0 0999 V2000 2.1125 -3.3875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.5875 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5625 -2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3417 -3.3917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.6917 -2.2167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7875 -2.2167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7792 -6.3292 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.9792 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4917 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9042 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8792 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7292 -3.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1667 -3.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -3.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4500 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9125 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9542 -6.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7292 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7667 -7.1542 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.6042 -6.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8042 -5.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7417 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1417 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 -4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5292 -7.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5542 -5.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7292 -2.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.5167 -4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8917 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9042 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -7.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7292 -5.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -6.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4417 -4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 -4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5042 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7292 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1542 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -6.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9167 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7500 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 12 2 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 9 4 2 0 0 0 0 10 6 1 0 0 0 0 11 5 1 0 0 0 0 12 15 1 0 0 0 0 13 3 1 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 16 13 2 0 0 0 0 17 16 1 0 0 0 0 18 14 1 0 0 0 0 19 10 1 0 0 0 0 20 9 1 0 0 0 0 21 4 1 0 0 0 0 22 8 1 0 0 0 0 23 11 1 0 0 0 0 24 8 1 0 0 0 0 25 8 2 0 0 0 0 26 8 2 0 0 0 0 27 19 1 0 0 0 0 28 30 1 0 0 0 0 29 23 2 0 0 0 0 30 21 2 0 0 0 0 31 1 1 0 0 0 0 32 22 2 0 0 0 0 33 22 1 0 0 0 0 34 14 1 0 0 0 0 35 5 1 0 0 0 0 36 6 1 0 0 0 0 37 6 1 0 0 0 0 38 7 1 0 0 0 0 39 7 1 0 0 0 0 40 32 1 0 0 0 0 41 33 2 0 0 0 0 42 41 1 0 0 0 0 43 47 1 0 0 0 0 44 17 1 0 0 0 0 45 20 2 0 0 0 0 46 19 2 0 0 0 0 47 44 1 0 0 0 0 48 27 2 0 0 0 0 49 28 2 0 0 0 0 50 42 1 0 0 0 0 51 45 1 0 0 0 0 52 46 1 0 0 0 0 53 52 2 0 0 0 0 54 49 1 0 0 0 0 9 7 1 0 0 0 0 28 20 1 0 0 0 0 51 54 2 0 0 0 0 43 18 1 0 0 0 0 11 10 2 0 0 0 0 29 27 1 0 0 0 0 53 48 1 0 0 0 0 40 42 2 0 0 0 0 M CHG 2 1 1 24 -1 M END > (D0646) D0646 > (D0646) 2-(2-{2-Chloro-3-[2-(1,1,3-trimethyl-2,3-dihydro-1H-benzo[e]indol-2-yliden)ethylidene]-1-cyclohexenyl}-1-ethenyl)-1,1,3-trimethyl-1H-benzo[e]indolium 4-methyl-1-benzenesulfonate > (D0646) 134127-48-3 > (D0646) 815.0 > (D0646) DY > (D0646) SDB 7047; EC 2117; ADS 830A; 1H-Benz[e]indolium, 2-[2-[2-chloro-3-[(1,3-dihydro-1,1,3-trimethyl-2H-benz[e]indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-1,1,3-trimethyl-, salt with 4-methylbenzenesulfonic acid (1:1) (9CI) > (D0646) true $$$$ -ISIS- 11270914432D 42 49 0 0 0 0 0 0 0 0999 V2000 4.9125 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 -2.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 -3.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6292 -1.2542 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.4917 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 -2.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 1.2208 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.2000 -3.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6167 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -2.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0500 -3.7167 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0667 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 -3.7292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.4875 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -1.0375 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.8417 -0.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2167 -1.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 1.2208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3750 1.2208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 2.0458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 -4.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7542 -3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0500 -4.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -4.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0417 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 -2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 -4.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3375 -4.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7542 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -4.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 -2.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 7 6 2 0 0 0 0 8 4 1 0 0 0 0 9 21 1 0 0 0 0 10 1 1 0 0 0 0 11 3 1 0 0 0 0 12 6 1 0 0 0 0 13 11 2 0 0 0 0 14 2 1 0 0 0 0 15 8 1 0 0 0 0 16 8 2 0 0 0 0 17 12 2 0 0 0 0 18 13 1 0 0 0 0 19 17 1 0 0 0 0 20 7 1 0 0 0 0 21 30 1 0 0 0 0 22 17 1 0 0 0 0 23 11 1 0 0 0 0 24 5 1 0 0 0 0 25 5 2 0 0 0 0 26 5 2 0 0 0 0 27 9 2 0 0 0 0 28 9 2 0 0 0 0 29 9 1 0 0 0 0 30 23 2 0 0 0 0 31 4 1 0 0 0 0 32 16 1 0 0 0 0 33 39 1 0 0 0 0 34 12 1 0 0 0 0 35 15 1 0 0 0 0 36 19 1 0 0 0 0 37 22 1 0 0 0 0 38 41 1 0 0 0 0 39 31 1 0 0 0 0 40 32 1 0 0 0 0 41 34 1 0 0 0 0 42 37 1 0 0 0 0 3 7 1 0 0 0 0 14 15 2 0 0 0 0 19 20 2 0 0 0 0 16 33 1 0 0 0 0 40 35 1 0 0 0 0 38 22 1 0 0 0 0 21 18 2 0 0 0 0 42 36 1 0 0 0 0 M CHG 2 16 1 24 -1 M END > (S0028) S0028 > (S0028) 5-(Chlorosulfonyl)-2-(1H,2H,3H,5H,6H,7H,11H,12H,13H,15H,16H,17H-pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium-9-yl)benzenesulfonate > (S0028) 82354-19-6 > (S0028) DY > (S0028) Texas Red; Sulforhodamine 101 acid chloride; 1H,5H,11H,15H-Xantheno[2,3,4-ij:5,6,7-i'j']diquinolizin-18-ium, 9-[2(or 4)-(chlorosulfonyl)-4(or 2)-sulfophenyl]-2,3,6,7,12,13,16,17-octahydro-, inner salt (9CI) > (S0028) true $$$$ -ISIS- 11270914432D 16 18 0 0 0 0 0 0 0 0999 V2000 1.5917 -0.4667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 0.8708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0542 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6208 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6208 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3458 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6208 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3458 1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 1 2 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 9 1 0 0 0 0 9 7 2 0 0 0 0 10 4 1 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 13 6 2 0 0 0 0 14 8 2 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 4 2 1 0 0 0 0 6 8 1 0 0 0 0 15 16 2 0 0 0 0 M END > (S0106) S0106 > (S0106) 2,3,3-Trimethyl-4,5-benzo-3H-indole > (S0106) 41532-84-7 > (S0106) DY > (S0106) 1,1,2-Trimethylbenz[e]indole; 1,1,2-Trimethyl-1H-benz[e]indole; 1H-Benzo[e]indole, 1,1,2-trimethyl- > (S0106) true $$$$ -ISIS- 11270914432D 14 16 0 0 0 0 0 0 0 0999 V2000 1.0500 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 0.1833 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.3375 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 2.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 1 2 0 0 0 0 6 7 2 0 0 0 0 7 5 1 0 0 0 0 8 2 1 0 0 0 0 9 4 1 0 0 0 0 10 3 1 0 0 0 0 11 3 1 0 0 0 0 12 10 1 0 0 0 0 13 14 1 0 0 0 0 14 5 1 0 0 0 0 11 13 1 0 0 0 0 4 6 1 0 0 0 0 12 8 1 0 0 0 0 M END > (S0108) S0108 > (S0108) 2,3,6,7-Tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-8-ol > (S0108) 41175-50-2 > (S0108) HC; DY > (S0108) 8-Hydroxyjulolidine > (S0108) true $$$$ -ISIS- 11270914432D 11 12 0 0 0 0 0 0 0 0999 V2000 1.7750 0.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 1.5583 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1458 0.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 3 2 0 0 0 0 6 3 1 0 0 0 0 7 5 1 0 0 0 0 8 6 2 0 0 0 0 9 8 1 0 0 0 0 10 8 1 0 0 0 0 11 4 1 0 0 0 0 2 5 1 0 0 0 0 7 9 2 0 0 0 0 M END > (S0112) S0112 > (S0112) 2-Methyl-1,3-benzothiazol-5-ol > (S0112) 68867-14-1 > (S0112) HC; DY > (S0112) 2-Methylbenzothiazol-5-ol; 2-Methyl-5-hydroxybenzothiazole; 5-Hydroxy-2-methylbenzothiazole: 2-Methyl-1,3-benzothiazol-5-ol > (S0112) true $$$$ -ISIS- 11270914432D 12 13 0 0 0 0 0 0 0 0999 V2000 2.2167 0.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 1.4583 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 1.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 2 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 9 1 0 0 0 0 9 7 2 0 0 0 0 10 3 1 0 0 0 0 11 8 1 0 0 0 0 12 11 1 0 0 0 0 2 4 1 0 0 0 0 6 8 2 0 0 0 0 M END > (S0113) S0113 > (S0113) 6-Methoxy-2-methyl-1,3-benzothiazole > (S0113) 2941-72-2 > (S0113) HC; DY > (S0113) 2-Methyl-6-methoxybenzothiazole; 6-Methoxy-2-methylbenzothiazole > (S0113) true $$$$ -ISIS- 11270914432D 12 13 0 0 0 0 0 0 0 0999 V2000 1.6042 0.6833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 2.0250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6083 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6083 1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3250 0.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3250 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 3 2 0 0 0 0 6 3 1 0 0 0 0 7 5 1 0 0 0 0 8 6 2 0 0 0 0 9 8 1 0 0 0 0 10 4 1 0 0 0 0 11 8 1 0 0 0 0 12 11 1 0 0 0 0 2 5 1 0 0 0 0 7 9 2 0 0 0 0 M END > (S0114) S0114 > (S0114) 5-Methoxy-2-methyl-1,3-benzothiazole > (S0114) 2941-69-7 > (S0114) HC; DY > (S0114) 5-Methoxy-2-methylbenzothiazole > (S0114) true $$$$ -ISIS- 11270914432D 23 26 0 0 0 0 0 0 0 0999 V2000 0.6792 0.6083 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.1625 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 3.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5250 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5250 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 3 1 0 0 0 0 9 8 2 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 13 6 2 0 0 0 0 14 7 2 0 0 0 0 15 7 1 0 0 0 0 16 10 2 0 0 0 0 17 16 1 0 0 0 0 18 15 2 0 0 0 0 19 12 2 0 0 0 0 20 13 1 0 0 0 0 21 14 1 0 0 0 0 22 20 2 0 0 0 0 23 18 1 0 0 0 0 3 5 1 0 0 0 0 22 19 1 0 0 0 0 11 17 2 0 0 0 0 21 23 2 0 0 0 0 M END > (S0119) S0119 > (S0119) 1,2-Diphenyl-1H-indole-3-carbaldehyde > (S0119) 29329-99-5 > (S0119) AK; HC; IN > (S0119) 3-Formyl-1,2-diphenylindole > (S0119) true $$$$ -ISIS- 11270914432D 54 59 0 0 0 0 0 0 0 0999 V2000 2.7917 -2.3667 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.9917 -2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7167 -2.5875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 9.3042 -1.3917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.5750 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -1.2125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5917 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8875 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5375 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2250 -5.6875 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.4167 -5.9667 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.7750 -1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7042 -1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0042 -3.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8250 -5.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 -6.2875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.8875 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 -5.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 -6.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8292 -6.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0125 -6.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0500 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7375 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4667 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -2.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1792 -2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8250 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1292 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8167 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8792 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0250 -5.5917 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9917 -5.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 -1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0542 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3542 -3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8125 -4.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7750 -4.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8750 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4375 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3500 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 5 19 2 0 0 0 0 6 1 2 0 0 0 0 7 6 1 0 0 0 0 8 2 1 0 0 0 0 9 4 1 0 0 0 0 10 3 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 13 8 2 0 0 0 0 14 9 1 0 0 0 0 15 2 2 0 0 0 0 16 10 1 0 0 0 0 17 12 1 0 0 0 0 18 11 1 0 0 0 0 19 25 1 0 0 0 0 20 6 1 0 0 0 0 21 11 2 0 0 0 0 22 11 2 0 0 0 0 23 12 2 0 0 0 0 24 12 2 0 0 0 0 25 29 2 0 0 0 0 26 20 2 0 0 0 0 27 26 1 0 0 0 0 28 27 2 0 0 0 0 29 28 1 0 0 0 0 30 1 1 0 0 0 0 31 34 2 0 0 0 0 32 14 1 0 0 0 0 33 16 2 0 0 0 0 34 15 1 0 0 0 0 35 3 1 0 0 0 0 36 4 1 0 0 0 0 37 4 1 0 0 0 0 38 7 1 0 0 0 0 39 7 1 0 0 0 0 40 17 1 0 0 0 0 41 49 1 0 0 0 0 42 50 1 0 0 0 0 43 13 1 0 0 0 0 44 14 2 0 0 0 0 45 32 2 0 0 0 0 46 31 1 0 0 0 0 47 30 1 0 0 0 0 48 35 1 0 0 0 0 49 47 1 0 0 0 0 50 48 1 0 0 0 0 51 44 1 0 0 0 0 52 43 2 0 0 0 0 53 46 2 0 0 0 0 54 51 2 0 0 0 0 7 8 1 0 0 0 0 13 31 1 0 0 0 0 52 53 1 0 0 0 0 9 10 2 0 0 0 0 33 32 1 0 0 0 0 45 54 1 0 0 0 0 M CHG 2 1 1 18 -1 M END > (S0201) S0201 > (S0201) 1H-Benz[e]indolium, 2-[7-[1,3-dihydro-1,1-dimethyl-3-(4-sulfobutyl)-2H-benz[e]indol-2-ylidene]-1,3,5-heptatrienyl]-1,1-dimethyl-3-(4-sulfobutyl)-, inner salt, sodium salt (9CI) > (S0201) 3599-32-4 > (S0201) 785.0 > (S0201) DY > (S0201) Cardio Green; 4,5-Benzoindotricarbocyanine; 1H-Benz[e]indolium, 2-[7-[1,3-dihydro-1,1-dimethyl-3-(4-sulfobutyl)-2H-benz[e]indol-2-ylidene]-1,3,5-heptatrienyl]-1,1-dimethyl-3-(4-sulfobutyl)-, hydroxide, inner salt, sodium salt; 1H-Benz[e]indolium, 2-[7-[1,1-dimethyl-3-(4-sulfobutyl)benz[e]indolin-2-ylidene]-1,3,5-heptatrienyl]-1,1-dimethyl-3-(4-sulfobutyl)-, hydroxide, inner salt, sodium salt (8CI); HWD Indocyanine Green; ICG; Indocyanin green; Indocyanine green; IR 125; NK 2611; NK 2612; Ujoviridin > (S0201) true $$$$ -ISIS- 11270914432D 25 28 0 0 0 0 0 0 0 0999 V2000 6.2417 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9667 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0750 -2.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2167 -4.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 -2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7125 -3.3792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -4.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 -4.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 -4.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8792 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2792 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -4.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9167 -4.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 -4.5667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.1167 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -3.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3125 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1000 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 -4.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 -5.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -5.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5375 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1417 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 1 2 0 0 0 0 6 2 1 0 0 0 0 7 4 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 10 8 1 0 0 0 0 11 3 1 0 0 0 0 12 6 1 0 0 0 0 13 17 1 0 0 0 0 14 4 2 0 0 0 0 15 13 1 0 0 0 0 16 9 1 0 0 0 0 17 16 2 0 0 0 0 18 11 1 0 0 0 0 19 12 1 0 0 0 0 20 15 1 0 0 0 0 21 15 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 24 19 2 0 0 0 0 25 18 2 0 0 0 0 7 8 1 0 0 0 0 12 11 2 0 0 0 0 13 10 2 0 0 0 0 24 25 1 0 0 0 0 M END > (S0204) S0204 > (S0204) 3-(1,3-Benzothiazol-2-yl)-7-(diethylamino)-2H-chromen-2-one > (S0204) 38215-36-0 > (S0204) 444.0 > (S0204) DY > (S0204) Coumarin 540; 3-(2-Benzothiazolyl-7-(diethylamino)coumarin; 3-(2'-Benzothiazolyl)-7-N,N-diethylaminocoumarin; Coumarin, 3-(2-benzothiazolyl)-7-(diethylamino)- (6CI, 7CI); Coumarin 6 > (S0204) true $$$$ -ISIS- 11270914432D 21 24 0 0 0 0 0 0 0 0999 V2000 5.6250 -4.0667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1167 -4.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -3.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 -5.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -3.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -4.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -5.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7042 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1250 -3.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8375 -6.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5125 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4417 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 -4.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 -5.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9875 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0625 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 4 1 0 0 0 0 11 3 2 0 0 0 0 12 5 2 0 0 0 0 13 7 2 0 0 0 0 14 9 2 0 0 0 0 15 10 2 0 0 0 0 16 10 1 0 0 0 0 17 13 1 0 0 0 0 18 17 2 0 0 0 0 19 16 2 0 0 0 0 20 15 1 0 0 0 0 21 19 1 0 0 0 0 9 5 1 0 0 0 0 4 8 2 0 0 0 0 14 18 1 0 0 0 0 20 21 2 0 0 0 0 M END > (S0205) S0205 > (S0205) 4'-Phenyl-spiro[2-benzofuran-1(3H),2'(3'H)- furan]-2',3-dione > (S0205) 38183-12-9 > (S0205) 154-155 ?C (ref. 1) > (S0205) DY > (S0205) Fluram; Fluorescamine; 4-Phenylspiro[furan-2(3H),1'-phthalan]-3,3'-dione; Spiro[furan-2(3H),1'(3'H)-isobenzofuran]-3,3'-dione, 4-phenyl- (9CI); Ro 20-7234 > (S0205) true $$$$ -ISIS- 11270914432D 35 39 0 0 0 0 0 0 0 0999 V2000 4.2250 -3.0417 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1667 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2500 -3.0292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.4167 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9167 -1.8750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -1.8917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0542 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4667 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4500 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -3.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4667 -3.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7375 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2917 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 -2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 -4.6042 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 9.2917 -3.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 -3.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -3.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7042 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6417 -3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -4.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0542 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7375 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7125 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -4.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8125 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 -5.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4667 -5.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2917 -5.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 -5.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 11 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 5 2 0 0 0 0 10 6 1 0 0 0 0 11 15 1 0 0 0 0 12 3 1 0 0 0 0 13 5 1 0 0 0 0 14 8 1 0 0 0 0 15 12 2 0 0 0 0 16 10 1 0 0 0 0 17 9 1 0 0 0 0 19 14 1 0 0 0 0 20 13 1 0 0 0 0 21 1 1 0 0 0 0 22 20 1 0 0 0 0 23 16 2 0 0 0 0 24 4 1 0 0 0 0 25 13 2 0 0 0 0 26 14 2 0 0 0 0 27 15 1 0 0 0 0 28 19 2 0 0 0 0 29 20 2 0 0 0 0 30 21 1 0 0 0 0 31 24 1 0 0 0 0 32 25 1 0 0 0 0 33 26 1 0 0 0 0 34 33 2 0 0 0 0 35 32 2 0 0 0 0 7 9 1 0 0 0 0 17 22 2 0 0 0 0 29 35 1 0 0 0 0 10 8 2 0 0 0 0 23 19 1 0 0 0 0 28 34 1 0 0 0 0 M CHG 2 1 1 18 -1 M END > (S0207) S0207 > (S0207) 1-Ethyl-2-{(E)-3-[1-ethylnaphtho[1,2-d][1,3]thiazol-2(1H)-ylidene]-2-methyl-1-propenyl}naphtho[1,2-d][1,3]thiazol-1-ium bromide > (S0207) 7423-31-6 > (S0207) 597.0 > (S0207) DY > (S0207) 1-Ethyl-2-[3-(1-ethylnaphtho[1,2d]thiazolin-2-ylidene)-2-methylpropenyl]naphtho[1,2-d]thiazolium bromide; Naphtho[1,2-d]thiazolium, 1-ethyl-2-[3-(1-ethylnaphtho[1,2-d]thiazolin-2-ylidene)-2-methylpropenyl]-, bromide (8CI); 4,5,4',5'-Dibenzothiacarbocyanine bromide, 3,3'-diethyl-9-methyl- (8CI); 1-Ethyl-2-[3-(1-ethylnaphtho[1,2-d]thiazolin-2-ylidene)-2-methylpropenyl]naphtho[1,2-d]thiazolium bromide (6CI, 7CI); 3,3'-Diethyl-9-methyl-4,5,4',5'-dibenzothiacarbocyanine bromide; 3,3'-Diethyl-9-methyl-4,5,4',5'-naphthothiacarbocyanine bromide; 4,5,4',5'-Dibenzo-3,3'-diethyl-9-methylthiacarbocyanine bromide; Carbocyanin DBTC; DBTC > (S0207) true $$$$ -ISIS- 11270914432D 28 30 0 0 0 0 0 0 0 0999 V2000 3.5000 -3.5125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.8750 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9750 -3.5292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.6167 -2.3625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -2.3542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7792 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1792 -2.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1625 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4417 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7292 -2.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5042 -3.8750 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 4.1125 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3750 -4.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2042 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 -2.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0042 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9375 -4.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5625 -4.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0375 -4.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4375 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 11 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 7 2 0 0 0 0 10 5 1 0 0 0 0 11 13 1 0 0 0 0 12 3 1 0 0 0 0 13 15 2 0 0 0 0 14 12 2 0 0 0 0 15 14 1 0 0 0 0 17 1 1 0 0 0 0 18 4 1 0 0 0 0 19 7 1 0 0 0 0 20 8 1 0 0 0 0 21 9 1 0 0 0 0 22 10 1 0 0 0 0 23 17 1 0 0 0 0 24 18 1 0 0 0 0 25 20 2 0 0 0 0 26 19 2 0 0 0 0 27 26 1 0 0 0 0 28 22 2 0 0 0 0 6 9 1 0 0 0 0 21 27 2 0 0 0 0 10 8 2 0 0 0 0 28 25 1 0 0 0 0 M CHG 2 1 1 16 -1 M END > (S0209) S0209 > (S0209) 3-Ethyl-2-{5-[3-ethyl-1,3-benzothiazol-2(3H)-ylidene]-1,3-pentadienyl}-1,3-benzothiazol-3-ium iodide > (S0209) 514-73-8 > (S0209) 255-256 œC (ref. 2) > (S0209) 655.0 > (S0209) DY > (S0209) 3,3'-Diethyl-2,2'-thiadicarbocyanine iodide; Benzothiazolium, 3-ethyl-2-[5-(3-ethyl-2-benzothiazolinylidene)-1,3-pentadienyl]-, iodide (8CI); 3-Ethyl-2-[5-(3-ethyl-2-benzothiazolinylidene)-1,3-pentadienyl]benzothiazolium iodide (6CI, 7CI); 3,3'-Diethyldithiacarbodicyanine iodide; 3,3'-Diethylthiadicarbocyanine iodide; 3-Ethyl-2-[5-[3-ethyl-2(3H)-benzothiazolylidene]-1,3-pentadienyl]benzothiazolium iodide; Abminthic; Anelmid; Anguifugan; Compound 01748; Dejo; Delvex; Di-S-C2(5); Diethylthiadicarbocyanine iodide; Dilombrin; Dilombrine; Dithiazanin iodide; Dithiazanine iodide; Dithiazine; Dithiazine (dye); DTDC; DTDCI; Eastman 7663; Netocyd; NK 136; Omni-Passin; Partel; Telmicid; Telmid; Telmide > (S0209) true $$$$ -ISIS- 11270914432D 40 43 0 0 0 0 0 0 0 0999 V2000 2.9417 -3.9042 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.6000 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5542 -3.9000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 9.4125 -2.8792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1000 -2.8750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1750 -4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3167 -4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 -3.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8375 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8917 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1792 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0417 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4667 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -4.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 -5.1042 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 5.7500 -3.9167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.8667 -4.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1250 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1917 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -4.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6042 -4.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6417 -3.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4667 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0417 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -5.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1292 -3.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -5.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4042 -5.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9250 -4.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 -4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4417 -4.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -5.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 11 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 7 2 0 0 0 0 10 5 1 0 0 0 0 11 14 1 0 0 0 0 12 3 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 15 12 2 0 0 0 0 16 15 1 0 0 0 0 17 13 1 0 0 0 0 18 1 1 0 0 0 0 20 13 1 0 0 0 0 21 4 1 0 0 0 0 22 5 1 0 0 0 0 23 5 1 0 0 0 0 24 6 1 0 0 0 0 25 6 1 0 0 0 0 26 7 1 0 0 0 0 27 8 1 0 0 0 0 28 10 1 0 0 0 0 29 9 1 0 0 0 0 30 32 1 0 0 0 0 31 16 1 0 0 0 0 32 31 1 0 0 0 0 33 18 1 0 0 0 0 34 21 1 0 0 0 0 35 26 2 0 0 0 0 36 27 2 0 0 0 0 37 28 2 0 0 0 0 38 35 1 0 0 0 0 39 34 1 0 0 0 0 40 33 1 0 0 0 0 6 9 1 0 0 0 0 29 38 2 0 0 0 0 17 30 1 0 0 0 0 10 8 2 0 0 0 0 37 36 1 0 0 0 0 M CHG 2 1 1 19 -1 M END > (S0220) S0220 > (S0220) 2-(2-{2-Chloro-3-[2-(3,3-dimethyl-1-propyl-1,3-dihydro-2H-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl}ethenyl)-3,3-dimethyl-1-propyl-3H-indolium iodide > (S0220) 528584-83-0 > (S0220) 780.0 > (S0220) DY > (S0220) 1H-Benz[e]indolium, 2-[2-[2-chloro-3-[(1,3-dihydro-1,1-dimethyl-3-propyl-2H-benz[e]indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-propyl-, iodide (9CI) > (S0220) true $$$$ -ISIS- 11270914432D 14 15 0 0 0 0 0 0 0 0999 V2000 2.9500 0.6583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 -0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 1.4833 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6667 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 2.2958 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.1875 1.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 2.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 -0.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 8 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 5 2 0 0 0 0 8 7 1 0 0 0 0 9 6 2 0 0 0 0 10 4 1 0 0 0 0 11 4 2 0 0 0 0 12 2 2 0 0 0 0 13 3 2 0 0 0 0 14 9 1 0 0 0 0 5 6 1 0 0 0 0 8 14 2 0 0 0 0 M CHG 2 4 1 10 -1 M END > (S0226) S0226 > (S0226) 5-Nitro-1H-isoindole-1,3(2H)-dione > (S0226) 89-40-7 > (S0226) 194.5-195 ?C (ref. 1) > (S0226) AC; DY; NT > (S0226) 5-Nitroisoindole-1,3-dione; Phthalimide, 4-nitro- (6CI, 7CI, 8CI); 4-Nitrophthalimide; 5-Nitrophthalimide > (S0226) true $$$$ -ISIS- 11270914432D 13 13 0 0 0 0 0 0 0 0999 V2000 0.3417 -0.3875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0542 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 0.0458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 2.5250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 -0.7875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0542 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -0.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 4 3 0 0 0 0 6 7 3 0 0 0 0 7 9 1 0 0 0 0 8 1 1 0 0 0 0 9 2 1 0 0 0 0 10 1 2 0 0 0 0 11 3 1 0 0 0 0 12 11 2 0 0 0 0 13 12 1 0 0 0 0 9 13 2 0 0 0 0 M CHG 2 1 1 8 -1 M END > (S0227) S0227 > (S0227) 3-Nitrophthalonitrile > (S0227) 51762-67-5 > (S0227) AC; DY; NT > (S0227) 2,3-Dicyanonitrobenzene; 1,2-Dicyano-3-nitrobenzene; 3-Nitrophthalonitrile > (S0227) true $$$$ -ISIS- 11270914432D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.3625 0.2333 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3417 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -0.1750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 2.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 0.6458 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7875 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 -0.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 6 3 0 0 0 0 4 7 3 0 0 0 0 5 8 2 0 0 0 0 6 5 1 0 0 0 0 7 10 1 0 0 0 0 8 2 1 0 0 0 0 9 1 1 0 0 0 0 10 13 2 0 0 0 0 11 1 2 0 0 0 0 12 2 2 0 0 0 0 13 12 1 0 0 0 0 5 10 1 0 0 0 0 M CHG 2 1 1 9 -1 M END > (S0228) S0228 > (S0228) 4-Nitrophthalonitrile > (S0228) 31643-49-9 > (S0228) 141 ?C > (S0228) AC; NT > (S0228) 3,4-Dicyanonitrobenzene; 1,2-Dicyano-4-nitrobenzene; Phthalonitrile, 4-nitro- (6CI, 8CI); 4-Nitro-1,2-benzenedicarbonitrile; 4-Nitro-1,2-dicyanobenzene; 4-Nitro-o-benzenedinitrile; 4-Nitrophthalonitrile > (S0228) true $$$$ -ISIS- 11270914432D 11 12 0 0 0 0 0 0 0 0999 V2000 1.7792 0.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 1.4708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9875 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9875 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 1.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0875 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 2 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 9 1 0 0 0 0 9 7 2 0 0 0 0 10 8 1 0 0 0 0 11 3 1 0 0 0 0 2 4 1 0 0 0 0 6 8 2 0 0 0 0 M END > (S0230) S0230 > (S0230) 2-Methyl-1,3-benzothiazol-6-ol > (S0230) 68867-18-5 > (S0230) HC; DY > (S0230) 2-Methyl-6-benzothiazolol; 6-Hydroxy-2-methylbenzothiazole > (S0230) true $$$$ -ISIS- 11270914432D 38 40 0 0 0 0 0 0 0 0999 V2000 5.3875 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8042 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -6.2542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8042 -3.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -4.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 -4.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5167 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5167 -4.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 -4.0917 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5792 -0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2292 -3.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2292 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9917 -6.2542 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.1667 -7.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -6.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -5.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9417 -4.0875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -0.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8125 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9417 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9417 -4.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 -4.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8125 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6625 -5.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 10 1 0 0 0 0 9 3 2 0 0 0 0 10 3 1 0 0 0 0 11 12 1 0 0 0 0 12 6 2 0 0 0 0 13 7 1 0 0 0 0 14 4 1 0 0 0 0 15 8 1 0 0 0 0 16 11 2 0 0 0 0 17 13 1 0 0 0 0 18 15 2 0 0 0 0 19 14 2 0 0 0 0 20 5 1 0 0 0 0 21 5 2 0 0 0 0 22 5 2 0 0 0 0 23 5 2 0 0 0 0 24 17 2 0 0 0 0 25 18 1 0 0 0 0 26 17 1 0 0 0 0 27 7 2 0 0 0 0 28 16 1 0 0 0 0 29 12 1 0 0 0 0 30 13 2 0 0 0 0 31 19 1 0 0 0 0 32 25 1 0 0 0 0 33 26 1 0 0 0 0 34 28 1 0 0 0 0 35 27 1 0 0 0 0 36 32 1 0 0 0 0 37 35 2 0 0 0 0 38 33 1 0 0 0 0 11 9 1 0 0 0 0 8 4 2 0 0 0 0 18 19 1 0 0 0 0 30 37 1 0 0 0 0 M CHG 2 16 1 20 -1 M END > (S0238) S0238 > (S0238) N-[9-[2-(Ethoxycarbonyl)phenyl]-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-ylidene]-1-ethanaminium perchlorate > (S0238) 13161-28-9 > (S0238) 528.0 > (S0238) DY > (S0238) Benzoic acid, o-[6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl]-, ethyl ester, monoperchlorate (8CI); Benzoic acid, 2-[6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl]-, ethyl ester, monoperchlorate; Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, perchlorate (9CI); LC 5901; Rhodamine 590 perchlorate > (S0238) true $$$$ -ISIS- 11270914432D 11 11 0 0 0 0 0 0 0 0999 V2000 1.0500 1.7750 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0542 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 2.1875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.3375 2.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 -0.7042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 -0.7042 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 2 2 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 4 1 0 0 0 0 8 3 2 0 0 0 0 9 7 2 0 0 0 0 10 8 1 0 0 0 0 11 7 1 0 0 0 0 9 8 1 0 0 0 0 M CHG 2 1 1 5 -1 M END > (S0239) S0239 > (S0239) 1-Fluoro-3-iodo-5-nitrobenzene > (S0239) 3819-88-3 > (S0239) FL; HA; NT > (S0239) Benzene, 1-fluoro-3-iodo-5-nitro- > (S0239) true $$$$ -ISIS- 11270914432D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.3875 0.0333 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4792 0.0458 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3292 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 0.4583 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.4792 -0.7875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2042 0.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3875 -0.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 2.5208 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 5 2 0 0 0 0 5 3 1 0 0 0 0 6 3 2 0 0 0 0 7 12 2 0 0 0 0 8 1 1 0 0 0 0 9 2 1 0 0 0 0 10 2 2 0 0 0 0 11 1 2 0 0 0 0 12 6 1 0 0 0 0 13 12 1 0 0 0 0 7 4 1 0 0 0 0 M CHG 4 1 1 2 1 8 -1 9 -1 M END > (S0240) S0240 > (S0240) 1-Iodo-3,5-dinitrobenzene > (S0240) 6276-04-6 > (S0240) HA; NT > (S0240) Benzene, 1-iodo-3,5-dinitro- > (S0240) true $$$$ -ISIS- 11270914432D 21 24 0 0 0 0 0 0 0 0999 V2000 1.1667 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6875 1.2458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.6667 2.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 0.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 2.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 2.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 4 2 0 0 0 0 9 5 2 0 0 0 0 10 6 1 0 0 0 0 11 6 2 0 0 0 0 12 7 2 0 0 0 0 13 7 1 0 0 0 0 14 8 1 0 0 0 0 15 9 1 0 0 0 0 16 11 1 0 0 0 0 17 12 1 0 0 0 0 18 13 2 0 0 0 0 19 10 2 0 0 0 0 20 16 2 0 0 0 0 21 18 1 0 0 0 0 4 5 1 0 0 0 0 17 21 2 0 0 0 0 14 15 2 0 0 0 0 19 20 1 0 0 0 0 M END > (S0241) S0241 > (S0241) 1,2-Diphenyl-1H-indole > (S0241) 18434-12-3 > (S0241) HC; IN > (S0241) 1,2-Diphenylindole > (S0241) true $$$$ -ISIS- 11270914432D 34 36 0 0 0 0 0 0 0 0999 V2000 -2.6083 1.3208 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8667 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8708 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 1.1458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.3542 -0.7750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 2.3708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9458 2.4708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1708 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7583 2.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 -0.7750 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1417 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 -0.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 0.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -1.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7583 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9958 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0292 1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 3.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1708 3.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5333 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9792 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5042 2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4083 2.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 3.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9958 3.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 13 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 1 1 0 0 0 0 9 4 1 0 0 0 0 10 8 2 0 0 0 0 11 6 1 0 0 0 0 12 5 1 0 0 0 0 13 18 1 0 0 0 0 14 3 1 0 0 0 0 15 5 2 0 0 0 0 16 5 2 0 0 0 0 17 5 2 0 0 0 0 18 20 2 0 0 0 0 19 14 2 0 0 0 0 20 22 1 0 0 0 0 21 19 1 0 0 0 0 22 21 2 0 0 0 0 23 1 1 0 0 0 0 24 4 1 0 0 0 0 25 8 1 0 0 0 0 26 9 1 0 0 0 0 27 11 1 0 0 0 0 28 10 1 0 0 0 0 29 23 1 0 0 0 0 30 24 1 0 0 0 0 31 26 2 0 0 0 0 32 25 2 0 0 0 0 33 27 2 0 0 0 0 34 32 1 0 0 0 0 10 7 1 0 0 0 0 34 28 2 0 0 0 0 9 11 2 0 0 0 0 31 33 1 0 0 0 0 M CHG 2 1 1 12 -1 M END > (S0243) S0243 > (S0243) 3-Ethyl-2-{(1E,3E,5E)-7-[3-ethyl-1,3-benzothiazol-2(3H)-ylidene]-1,3,5-heptatrienyl}-1,3-benzothiazol-3-ium perchlorate > (S0243) 22268-66-2 > (S0243) 760.0 > (S0243) DY > (S0243) Benzothiazolium, 3-ethyl-2-[7-(3-ethyl-2-benzothiazolinylidene)-1,3,5-heptatrienyl]-, perchlorate (8CI); 3,3'-Diethylthiatricarbocyanine perchlorate > (S0243) true $$$$ -ISIS- 11270914432D 21 24 0 0 0 0 0 0 0 0999 V2000 4.8167 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -3.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 -3.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -3.8917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.6750 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5375 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -3.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 -1.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -4.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -4.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 -5.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2500 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 7 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 1 2 0 0 0 0 7 6 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 10 8 1 0 0 0 0 11 7 2 0 0 0 0 12 1 1 0 0 0 0 13 2 2 0 0 0 0 14 12 2 0 0 0 0 15 4 1 0 0 0 0 16 9 1 0 0 0 0 17 20 1 0 0 0 0 18 10 1 0 0 0 0 19 15 1 0 0 0 0 20 16 1 0 0 0 0 21 12 1 0 0 0 0 5 3 1 0 0 0 0 8 4 1 0 0 0 0 18 19 1 0 0 0 0 10 17 1 0 0 0 0 M END > (S0244) S0244 > (S0244) 10-Acetyl-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11-one > (S0244) 55804-67-6 > (S0244) 452.0 > (S0244) AK; HC; DY > (S0244) Coumarin 334; C 334; 1H,5H,11H-[1]Benzopyrano[6,7,8-ij]quinolizin-11-one, 10-acetyl-2,3,6,7-tetrahydro- (9CI); Coumarin 521 > (S0244) true $$$$ -ISIS- 11270914432D 23 26 0 0 0 0 0 0 0 0999 V2000 6.8042 -2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8042 -3.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3750 -3.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 -4.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 -2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -3.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5250 -2.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2375 -4.2250 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.6625 -2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5167 -4.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5292 -1.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2375 -2.9917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 -2.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -5.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 -2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9542 -2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 7 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 1 2 0 0 0 0 7 6 1 0 0 0 0 8 9 2 0 0 0 0 9 12 1 0 0 0 0 10 1 1 0 0 0 0 11 8 1 0 0 0 0 12 7 2 0 0 0 0 13 2 2 0 0 0 0 14 10 2 0 0 0 0 15 4 1 0 0 0 0 16 10 1 0 0 0 0 17 9 1 0 0 0 0 18 11 1 0 0 0 0 19 21 1 0 0 0 0 20 15 1 0 0 0 0 21 17 1 0 0 0 0 22 16 1 0 0 0 0 23 22 1 0 0 0 0 5 3 1 0 0 0 0 8 4 1 0 0 0 0 18 20 1 0 0 0 0 11 19 1 0 0 0 0 M END > (S0245) S0245 > (S0245) Ethyl 11-oxo-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylate > (S0245) 55804-66-5 > (S0245) 436.0 > (S0245) AC; HC; DY > (S0245) Coumarin 314; C 314; 1H,5H,11H-[1]Benzopyrano[6,7,8-ij]quinolizine-10-carboxylic acid, 2,3,6,7-tetrahydro-11-oxo-, ethyl ester (9CI); Coumarin 504 > (S0245) true $$$$ -ISIS- 11270914432D 24 25 0 0 0 0 0 0 0 0999 V2000 1.4792 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9125 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -1.3917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 -1.3917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -2.6292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 -1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 -2.0292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0500 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0875 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0417 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7625 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8000 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0750 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7958 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7625 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 5 2 0 0 0 0 7 4 1 0 0 0 0 8 1 1 0 0 0 0 9 6 1 0 0 0 0 10 7 1 0 0 0 0 11 2 1 0 0 0 0 12 3 1 0 0 0 0 14 12 1 0 0 0 0 15 9 1 0 0 0 0 16 9 2 0 0 0 0 17 10 1 0 0 0 0 18 10 2 0 0 0 0 19 16 1 0 0 0 0 20 15 2 0 0 0 0 21 18 1 0 0 0 0 22 17 2 0 0 0 0 23 21 2 0 0 0 0 24 19 2 0 0 0 0 11 14 1 0 0 0 0 24 20 1 0 0 0 0 23 22 1 0 0 0 0 M END > (S0246) S0246 > (S0246) N-({3-[Anilinomethylidene]-2-chloro-1-cyclohexen-1-yl}methylidene)aniline hydrochloride > (S0246) 63857-00-1 > (S0246) DY > (S0246) Benzenamine, N-[[2-chloro-3-[(phenylamino)methylene]-1-cyclohexen-1-yl]methylene]-, monohydrochloride (9CI) > (S0246) true $$$$ -ISIS- 11270914432D 30 32 0 0 0 0 0 0 0 0999 V2000 3.5375 -3.5167 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.5792 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2917 -3.6667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.7667 -2.4417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 -2.3625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9125 -3.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5792 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8542 -3.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1417 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7125 -3.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4250 -3.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 -5.4375 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 3.3792 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3667 -4.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7375 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0750 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -4.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6917 -4.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2167 -2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 -2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8917 -1.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7667 -5.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 11 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 7 2 0 0 0 0 10 5 1 0 0 0 0 11 13 1 0 0 0 0 12 3 1 0 0 0 0 13 15 2 0 0 0 0 14 12 2 0 0 0 0 15 14 1 0 0 0 0 17 1 1 0 0 0 0 18 4 1 0 0 0 0 19 7 1 0 0 0 0 20 8 1 0 0 0 0 21 10 1 0 0 0 0 22 9 1 0 0 0 0 23 17 1 0 0 0 0 24 18 1 0 0 0 0 25 20 2 0 0 0 0 26 19 2 0 0 0 0 27 21 2 0 0 0 0 28 26 1 0 0 0 0 29 24 1 0 0 0 0 30 23 1 0 0 0 0 6 9 1 0 0 0 0 22 28 2 0 0 0 0 10 8 2 0 0 0 0 27 25 1 0 0 0 0 M CHG 2 1 1 16 -1 M END > (S0247) S0247 > (S0247) 3-Propyl-2-{5-[3-propyl-1,3-benzothiazol-2(3H)-ylidene]-1,3-pentadienyl}-1,3-benzothiazol-3-ium iodide > (S0247) 53213-94-8 > (S0247) 654.0 > (S0247) DY > (S0247) 3,3'-Dipropyl-2,2'-thiadicarbocyanine iodide; benzothiazol-3-ium, 3-propyl-2-[(1E,3E)-5-[3-propyl-2(3H)-benzothiazolylidene]-1,3-pentadienyl]-, iodide; 3,3'-Dipropylthiadicarbocyanine iodide; 3,3'-Dipropylthiadicarbocyanine iodide; Di-S-C3-5 > (S0247) true $$$$ -ISIS- 11270914432D 32 34 0 0 0 0 0 0 0 0999 V2000 -1.1833 1.4750 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.1917 2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 1.4625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.9667 -0.8417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9375 2.6250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8500 2.6458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9958 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 -0.8417 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.4792 2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 2.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1292 -0.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -0.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -1.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 2.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2250 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7458 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2333 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6458 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 13 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 1 1 0 0 0 0 9 4 1 0 0 0 0 10 8 2 0 0 0 0 11 6 1 0 0 0 0 12 5 1 0 0 0 0 13 18 1 0 0 0 0 14 3 1 0 0 0 0 15 5 2 0 0 0 0 16 5 2 0 0 0 0 17 5 2 0 0 0 0 18 20 2 0 0 0 0 19 14 2 0 0 0 0 20 19 1 0 0 0 0 21 1 1 0 0 0 0 22 4 1 0 0 0 0 23 8 1 0 0 0 0 24 9 1 0 0 0 0 25 10 1 0 0 0 0 26 11 1 0 0 0 0 27 21 1 0 0 0 0 28 22 1 0 0 0 0 29 24 2 0 0 0 0 30 23 2 0 0 0 0 31 30 1 0 0 0 0 32 26 2 0 0 0 0 7 10 1 0 0 0 0 25 31 2 0 0 0 0 11 9 2 0 0 0 0 32 29 1 0 0 0 0 M CHG 2 1 1 12 -1 M END > (S0248) S0248 > (S0248) 3-Ethyl-2-[5-(3-ethyl-2(3H)-benzothiazolylidene)-1,3-pentadienyl]benzothiazolium perchlorate > (S0248) 22268-65-1 > (S0248) DY > (S0248) 3,3'-Diethyl-2,2'-thiadicarbocyanine perchlorate; Benzothiazolium, 3-ethyl-2-[5-(3-ethyl-2-benzothiazolinylidene)-1,3-pentadienyl]-, perchlorate (8CI); 3-Ethyl-2-[5-(3-ethyl-2-benzothiazolinylidene)-1,3-pentadienyl]benzothiazolium perchlorate (6CI) > (S0248) true $$$$ -ISIS- 11270914432D 13 12 0 0 0 0 0 0 0 0999 V2000 1.8667 0.6708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 2.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 0.4000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 2 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 4 2 0 0 0 0 7 5 2 0 0 0 0 8 10 2 0 0 0 0 9 8 1 0 0 0 0 10 7 1 0 0 0 0 13 3 1 0 0 0 0 4 2 1 0 0 0 0 8 6 1 0 0 0 0 M END > (S0249) S0249 > (S0249) 2-Methyl-1,3-benzothiazol-6-amine dihydrochloride > (S0249) 32770-99-3 > (S0249) AM; HC; DY > (S0249) 2-Methyl-5-aminobenzothiazole dihydrochloride; Benzothiazole, 5-amino-2-methyl-, dihydrochloride (8CI); 6-Benzothiazolamine, 2-methyl-, dihydrochloride > (S0249) true $$$$ -ISIS- 11270914432D 12 13 0 0 0 0 0 0 0 0999 V2000 2.6542 -0.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1250 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 1.0583 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9958 0.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 2.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 1 2 0 0 0 0 4 7 1 0 0 0 0 5 10 2 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 4 2 0 0 0 0 9 2 2 0 0 0 0 10 11 1 0 0 0 0 11 7 2 0 0 0 0 12 2 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 M END > (S0250) S0250 > (S0250) 6-Benzothiazolecarboxylic acid > (S0250) 3622-35-3 > (S0250) AC; HC > (S0250) 6-Benzothiazolecarboxylic acid > (S0250) true $$$$ -ISIS- 11270914432D 25 28 0 0 0 0 0 0 0 0999 V2000 2.3792 -2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 -1.2917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8542 -2.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -3.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 -3.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -3.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1833 -3.7667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.2417 -2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2250 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9083 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1833 -4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8958 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -5.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6417 -1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 1 2 0 0 0 0 7 4 1 0 0 0 0 8 9 1 0 0 0 0 9 6 1 0 0 0 0 10 8 2 0 0 0 0 11 3 1 0 0 0 0 12 5 1 0 0 0 0 13 17 2 0 0 0 0 14 4 2 0 0 0 0 15 13 1 0 0 0 0 16 9 2 0 0 0 0 17 16 1 0 0 0 0 18 11 1 0 0 0 0 19 12 1 0 0 0 0 20 15 1 0 0 0 0 21 15 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 24 19 2 0 0 0 0 25 18 2 0 0 0 0 7 8 1 0 0 0 0 12 11 2 0 0 0 0 13 10 1 0 0 0 0 25 24 1 0 0 0 0 M END > (S0253) S0253 > (S0253) 3-(1H-Benzimidazol-2-yl)-7-(diethylamino)-2H-chromen-2-one > (S0253) 27425-55-4 > (S0253) 438.0 > (S0253) HC; DY > (S0253) C.I. 551200; 3-(2-Benzimidazolyl)-7-(diethylamino)coumarin; Coumarin, 3-(2-benzimidazolyl)-7-(diethylamino)- (6CI, 7CI, 8CI); C.I. Disperse Yellow 82; C.I. Solvent Yellow 145; C.I. Solvent Yellow 185; Coumarin 535; Coumarin 7; Disperse Yellow 82; Disperse Yellow 8GFF; K 7; Kayaset Yellow SF-G; Keystone Fluorescent Yellow 10G; NSC 303254; Oracet Yellow 8GF; Polycron Brilliant Yellow 10GF; Setaron Brilliant Flavine 8GFF; Solvent Yellow 145; Solvent Yellow 185; Sumikaron Brilliant Flavine S 10G; Terasil Brilliant Flavine 8GFF; Terasil Flavine 8GFF > (S0253) true $$$$ -ISIS- 07201111452D 20 23 0 0 0 0 0 0 0 0999 V2000 5.4417 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 -3.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -3.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 -3.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4417 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -3.4792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.1542 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8667 -1.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 -3.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 -4.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 -4.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -3.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 -4.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 3 2 2 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 8 1 2 0 0 0 0 9 12 1 0 0 0 0 10 6 1 0 0 0 0 11 1 1 0 0 0 0 12 7 2 0 0 0 0 13 11 3 0 0 0 0 14 5 2 0 0 0 0 15 3 1 0 0 0 0 16 9 1 0 0 0 0 17 10 1 0 0 0 0 18 20 1 0 0 0 0 19 15 1 0 0 0 0 20 16 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 17 19 1 0 0 0 0 10 18 1 0 0 0 0 M END > (S0254) S0254 > (S0254) 11-Oxo-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carbonitrile > (S0254) 55804-68-7 > (S0254) HC; DY > (S0254) true $$$$ -ISIS- 11270914432D 21 24 0 0 0 0 0 0 0 0999 V2000 7.1667 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1667 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7375 -3.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4542 -4.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4542 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8792 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -4.0250 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.0250 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8792 -4.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8667 -1.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 -4.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6000 -2.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -4.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 -5.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 7 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 1 2 0 0 0 0 7 6 1 0 0 0 0 8 9 2 0 0 0 0 9 12 1 0 0 0 0 10 1 1 0 0 0 0 11 8 1 0 0 0 0 12 7 2 0 0 0 0 13 2 2 0 0 0 0 14 10 2 0 0 0 0 15 4 1 0 0 0 0 16 10 1 0 0 0 0 17 9 1 0 0 0 0 18 21 1 0 0 0 0 19 11 1 0 0 0 0 20 15 1 0 0 0 0 21 17 1 0 0 0 0 5 3 1 0 0 0 0 8 4 1 0 0 0 0 19 20 1 0 0 0 0 11 18 1 0 0 0 0 M END > (S0255) S0255 > (S0255) 11-Oxo-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylic acid > (S0255) 55804-65-4 > (S0255) 443.0 > (S0255) AC; HC; DY > (S0255) Coumarin 519; Coumarin 343 > (S0255) true $$$$ -ISIS- 11270914432D 32 34 0 0 0 0 0 0 0 0999 V2000 0.4167 -2.2917 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.6750 -2.2542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.8875 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 -1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8917 -1.1792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0875 -1.1417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1333 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1542 -1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6792 -0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 -2.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 -2.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 -3.5042 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 0.2375 -3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9292 -3.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9292 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9750 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0250 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1333 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3250 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8500 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 11 2 0 0 0 0 4 1 2 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 7 1 0 0 0 0 10 5 1 0 0 0 0 11 13 1 0 0 0 0 12 4 1 0 0 0 0 13 16 2 0 0 0 0 14 12 2 0 0 0 0 15 17 2 0 0 0 0 16 15 1 0 0 0 0 17 14 1 0 0 0 0 19 1 1 0 0 0 0 20 2 1 0 0 0 0 21 5 1 0 0 0 0 22 5 1 0 0 0 0 23 6 1 0 0 0 0 24 6 1 0 0 0 0 25 7 2 0 0 0 0 26 8 2 0 0 0 0 27 10 2 0 0 0 0 28 9 2 0 0 0 0 29 26 1 0 0 0 0 30 25 1 0 0 0 0 31 30 2 0 0 0 0 32 27 1 0 0 0 0 9 6 1 0 0 0 0 31 28 1 0 0 0 0 8 10 1 0 0 0 0 29 32 2 0 0 0 0 M CHG 2 1 1 18 -1 M END > (S0256) S0256 > (S0256) 1,3,3-Trimethyl-2-[7-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-1,3,5-heptatrienyl]-3H-indolium iodide > (S0256) 19764-96-6 > (S0256) 204-206 œC (ref. 2) > (S0256) 740.0 > (S0256) DY > (S0256) 1,1',3,3,3',3'-Hexamethyl-2,2'-indotricarbocyanine iodide; 3H-Indolium, 1,3,3-trimethyl-2-[7-(1,3,3-trimethyl-2-indolinylidene)-1,3,5-heptatrienyl]-, iodide (8CI); 1,1,3,3,3',3'-Hexamethylindotricarbocyanine iodide; 1,1',3,3,3',3'-Hexamethylindoletricarbocyanine iodide; 1,1',3,3,3',3'-Hexamethylindotricarbocyanine iodide; 1,3,3,1',3',3'-Hexamethyl-2,2'-indotricarbocyanine iodide; 1,3,3,1',3',3'-Hexamethylindoletricarbocyanine iodide; 2-[7-(1,3,3-Trimethylindoline-2-ylidene)-1,3,5-heptatrienyl]-1,3,3-trimethyl-3H-indolium iodide; HEXA; Hexacyanin 3; Hexacyanine 3; HITC; HITCI; LC 8500 > (S0256) true $$$$ -ISIS- 11270914432D 36 38 0 0 0 0 0 0 0 0999 V2000 2.1792 -4.0042 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.4417 -3.9750 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.6542 -3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 -6.2750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6542 -2.8917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8542 -2.8542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6292 -3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9167 -3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4500 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2875 -6.2750 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.9375 -4.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -6.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 -5.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 -7.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2167 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5042 -4.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -4.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -3.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -4.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6917 -4.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6917 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8542 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 -3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7417 -3.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7917 -1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6375 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0917 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6167 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 13 2 0 0 0 0 4 1 2 0 0 0 0 6 3 1 0 0 0 0 7 4 1 0 0 0 0 8 1 1 0 0 0 0 9 2 1 0 0 0 0 10 8 1 0 0 0 0 11 6 1 0 0 0 0 12 5 1 0 0 0 0 13 18 1 0 0 0 0 14 4 1 0 0 0 0 15 5 2 0 0 0 0 16 5 2 0 0 0 0 17 5 2 0 0 0 0 18 20 2 0 0 0 0 19 14 2 0 0 0 0 20 22 1 0 0 0 0 21 19 1 0 0 0 0 22 21 2 0 0 0 0 23 1 1 0 0 0 0 24 2 1 0 0 0 0 25 6 1 0 0 0 0 26 6 1 0 0 0 0 27 7 1 0 0 0 0 28 7 1 0 0 0 0 29 8 2 0 0 0 0 30 9 2 0 0 0 0 31 11 2 0 0 0 0 32 10 2 0 0 0 0 33 30 1 0 0 0 0 34 29 1 0 0 0 0 35 34 2 0 0 0 0 36 31 1 0 0 0 0 10 7 1 0 0 0 0 35 32 1 0 0 0 0 9 11 1 0 0 0 0 33 36 2 0 0 0 0 M CHG 2 1 1 12 -1 M END > (S0257) S0257 > (S0257) 1,3,3-Trimethyl-2-[7-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-1,3,5-heptatrienyl]-3H-indolium perchlorate > (S0257) 16595-48-5 > (S0257) 740.0 > (S0257) DY > (S0257) 1,1',3,3,3',3'-Hexamethyl-2,2'-indotricarbocyanine perchlorate; 3H-Indolium, 1,3,3-trimethyl-2-[7-(1,3,3-trimethyl-2-indolinylidene)-1,3,5-heptatrienyl]-, monoperchlorate (8CI); 1,1,3,3,3',3'-Hexamethylindotricarbocyanine perchlorate; HITCP > (S0257) true $$$$ -ISIS- 11270914432D 38 42 0 0 0 0 0 0 0 0999 V2000 1.9667 -4.2917 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3917 -3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7375 -4.1167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.9292 -3.0500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9417 -3.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 -3.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -3.1167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7667 -2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7167 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2167 -3.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0292 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5625 -3.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0250 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2417 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5250 -3.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 -3.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 -4.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 -2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8417 -1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3375 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 -5.2750 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 1.8417 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0125 -4.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9542 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1292 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 -2.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5250 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1542 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8375 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6500 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 5 15 2 0 0 0 0 6 1 2 0 0 0 0 7 6 1 0 0 0 0 8 2 1 0 0 0 0 9 4 1 0 0 0 0 10 3 1 0 0 0 0 11 8 2 0 0 0 0 12 9 2 0 0 0 0 13 2 2 0 0 0 0 14 10 2 0 0 0 0 15 17 1 0 0 0 0 16 6 1 0 0 0 0 17 19 2 0 0 0 0 18 16 2 0 0 0 0 19 18 1 0 0 0 0 20 22 2 0 0 0 0 21 12 1 0 0 0 0 22 13 1 0 0 0 0 23 14 1 0 0 0 0 25 1 1 0 0 0 0 26 3 1 0 0 0 0 27 4 1 0 0 0 0 28 4 1 0 0 0 0 29 7 1 0 0 0 0 30 7 1 0 0 0 0 31 12 1 0 0 0 0 32 11 1 0 0 0 0 33 20 1 0 0 0 0 34 21 1 0 0 0 0 35 32 2 0 0 0 0 36 31 2 0 0 0 0 37 36 1 0 0 0 0 38 33 2 0 0 0 0 8 7 1 0 0 0 0 11 20 1 0 0 0 0 38 35 1 0 0 0 0 10 9 1 0 0 0 0 23 21 2 0 0 0 0 37 34 2 0 0 0 0 M CHG 2 1 1 24 -1 M END > (S0258) S0258 > (S0258) 1,1,3-Trimethyl-2-[5-(1,1,3-trimethyl-1,3-dihydro-2H-benzo[e]indol-2-ylidene)-1,3-pentadienyl]-1H-benzo[e]indolium iodide > (S0258) 56289-64-6 > (S0258) 676.0 > (S0258) DY > (S0258) 1,3,3,1',3',3'-Hexamethyl-4,5,4',5'-dibenzoindodicarbocyanine iodide; IR-676 iodide, 1,1',3,3,3',3'-Hexamethyl-4,4',5,5'-dibenzoindodicarbocyanine iodide > (S0258) true $$$$ -ISIS- 11270914432D 40 43 0 0 0 0 0 0 0 0999 V2000 7.7125 -5.1167 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.9125 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6250 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 -5.1167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.4625 -6.7125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 -3.9667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.3792 -3.9625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.5167 -5.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9292 -4.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 -4.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -3.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9042 -3.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4792 -3.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -3.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 -6.7125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.6375 -6.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 -5.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 -7.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1000 -5.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -5.1167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -5.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9625 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1542 -3.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9250 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -6.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 -4.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 -4.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4792 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 -6.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1625 -5.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6208 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 12 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 1 1 0 0 0 0 9 4 1 0 0 0 0 10 8 2 0 0 0 0 11 6 1 0 0 0 0 12 15 1 0 0 0 0 13 3 1 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 16 13 2 0 0 0 0 17 16 1 0 0 0 0 18 14 1 0 0 0 0 19 5 1 0 0 0 0 20 5 2 0 0 0 0 21 5 2 0 0 0 0 22 5 2 0 0 0 0 23 1 1 0 0 0 0 24 14 1 0 0 0 0 25 4 1 0 0 0 0 26 6 1 0 0 0 0 27 6 1 0 0 0 0 28 7 1 0 0 0 0 29 7 1 0 0 0 0 30 8 1 0 0 0 0 31 9 1 0 0 0 0 32 11 1 0 0 0 0 33 10 1 0 0 0 0 34 36 1 0 0 0 0 35 17 1 0 0 0 0 36 35 1 0 0 0 0 37 31 2 0 0 0 0 38 30 2 0 0 0 0 39 38 1 0 0 0 0 40 32 2 0 0 0 0 7 10 1 0 0 0 0 33 39 2 0 0 0 0 18 34 1 0 0 0 0 11 9 2 0 0 0 0 37 40 1 0 0 0 0 M CHG 2 1 1 19 -1 M END > (S0259) S0259 > (S0259) 2-(2-{2-Chloro-3-[2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl}ethenyl)-1,3,3-trimethyl-3H-indolium perchlorate > (S0259) 102185-03-5 > (S0259) DY > (S0259) IR 786; CY 2; IR-786 perchlorate > (S0259) true $$$$ -ISIS- 11270914432D 36 39 0 0 0 0 0 0 0 0999 V2000 8.6875 -3.5500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8875 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6000 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 -3.5542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.1292 -2.4000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.3542 -2.3917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.4917 -3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9042 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 -3.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -2.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8792 -2.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 -2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1667 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 -2.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4542 -2.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -4.7417 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 8.0750 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 -3.5500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 -1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9375 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1292 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9000 -4.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 -4.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -3.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7250 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4542 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7250 -4.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1375 -3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -3.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 11 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 7 2 0 0 0 0 10 5 1 0 0 0 0 11 14 1 0 0 0 0 12 3 1 0 0 0 0 13 17 2 0 0 0 0 14 16 2 0 0 0 0 15 12 2 0 0 0 0 16 13 1 0 0 0 0 17 15 1 0 0 0 0 19 1 1 0 0 0 0 20 13 1 0 0 0 0 21 4 1 0 0 0 0 22 5 1 0 0 0 0 23 5 1 0 0 0 0 24 6 1 0 0 0 0 25 6 1 0 0 0 0 26 7 1 0 0 0 0 27 8 1 0 0 0 0 28 10 1 0 0 0 0 29 9 1 0 0 0 0 30 32 1 0 0 0 0 31 17 1 0 0 0 0 32 31 1 0 0 0 0 33 27 2 0 0 0 0 34 26 2 0 0 0 0 35 34 1 0 0 0 0 36 28 2 0 0 0 0 6 9 1 0 0 0 0 29 35 2 0 0 0 0 16 30 1 0 0 0 0 10 8 2 0 0 0 0 33 36 1 0 0 0 0 M CHG 2 1 1 18 -1 M END > (S0260) S0260 > (S0260) 2-(2-{2-Chloro-3-[2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl}ethenyl)-1,3,3-trimethyl-3H-indolium iodide > (S0260) 56289-67-9 > (S0260) DY > (S0260) 1,1',3,3,3',3'-Hexamethyl-11-chloro-10,12-trimethyleneindotricarbocyanine iodide > (S0260) true $$$$ -ISIS- 11270914432D 28 30 0 0 0 0 0 0 0 0999 V2000 5.6125 -3.3417 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3250 -3.3292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.0417 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 -2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 -2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 -2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 -4.3667 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 4.8917 -2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6167 -1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -4.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0292 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0417 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 -4.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 -4.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7417 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 -2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7500 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 11 2 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 3 1 0 0 0 0 7 1 2 0 0 0 0 8 6 2 0 0 0 0 9 8 1 0 0 0 0 10 12 2 0 0 0 0 11 10 1 0 0 0 0 12 7 1 0 0 0 0 13 5 2 0 0 0 0 15 7 1 0 0 0 0 16 15 2 0 0 0 0 17 1 1 0 0 0 0 18 2 1 0 0 0 0 19 4 2 0 0 0 0 20 5 1 0 0 0 0 21 9 2 0 0 0 0 22 13 1 0 0 0 0 23 17 1 0 0 0 0 24 18 1 0 0 0 0 25 19 1 0 0 0 0 26 20 2 0 0 0 0 27 21 1 0 0 0 0 28 26 1 0 0 0 0 16 13 1 0 0 0 0 22 28 2 0 0 0 0 4 9 1 0 0 0 0 25 27 2 0 0 0 0 M CHG 2 1 1 14 -1 M END > (S0261) S0261 > (S0261) 1-Ethyl-2-{3-[1-ethyl-2(1H)-quinolinylidene]-1-propenyl}quinolinium iodide > (S0261) 605-91-4 > (S0261) 285-286 œC (ref. 4) > (S0261) 614.0 > (S0261) DY > (S0261) 1,1'-Diethyl-2,2'-carbocyanine iodide; Quinolinium, 1-ethyl-2-[3-(1-ethyl-2(1H)-quinolylidene)propenyl]-, iodide (8CI); Pinacyanol (6CI); 1,1'-Diethyl-2,2'-quinocarbocyanine iodide; 1-Ethyl-2-[3-[1-ethyl-2(1H)-quinolylidene]-1-propenyl]quinolinium iodide; G 1700; NK 3; NK 3 (dye); Pinacyanol iodide; Pinacyanole > (S0261) true $$$$ -ISIS- 11270914432D 28 30 0 0 0 0 0 0 0 0999 V2000 3.6042 -3.8000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.8792 -3.7917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.1750 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5917 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1667 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8875 -2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6000 -2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4542 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -5.5542 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 4.3167 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8792 -4.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3042 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3125 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 -2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5917 -5.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0167 -3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0167 -2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 11 2 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 3 1 0 0 0 0 7 1 2 0 0 0 0 8 6 2 0 0 0 0 9 8 1 0 0 0 0 10 12 2 0 0 0 0 11 10 1 0 0 0 0 12 7 1 0 0 0 0 13 5 2 0 0 0 0 15 7 1 0 0 0 0 16 15 2 0 0 0 0 17 1 1 0 0 0 0 18 2 1 0 0 0 0 19 4 1 0 0 0 0 20 5 1 0 0 0 0 21 9 1 0 0 0 0 22 13 1 0 0 0 0 23 17 1 0 0 0 0 24 18 1 0 0 0 0 25 19 2 0 0 0 0 26 20 2 0 0 0 0 27 21 2 0 0 0 0 28 26 1 0 0 0 0 16 13 1 0 0 0 0 28 22 2 0 0 0 0 4 9 2 0 0 0 0 27 25 1 0 0 0 0 M CHG 2 1 1 14 -1 M END > (S0263) S0263 > (S0263) 1-Ethyl-2-{3-[1-ethyl-2(1H)-quinolinylidene]-1-propenyl}quinolinium bromide > (S0263) 2670-67-9 > (S0263) 607.0 > (S0263) DY > (S0263) Quinolinium, 1-ethyl-2-[3-(1-ethyl-2(1H)-quinolylidene)propenyl]-, bromide (8CI); 2,2'-Carbocyanine bromide, 1,1'-diethyl- (8CI); 1-Ethyl-2-[3-(1-ethyl-2(1H)-quinolylidene)propenyl]quinolinium bromide (6CI, 7CI); 1,1'-Diethyl-2,2'-carbocyanine bromide > (S0263) true $$$$ -ISIS- 11270914432D 26 28 0 0 0 0 0 0 0 0999 V2000 3.5625 -4.0792 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1792 -3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9292 -4.0667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.2667 -2.9167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -2.9250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4792 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0667 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4625 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7500 -3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 -5.0000 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 3.3917 -4.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1042 -4.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3042 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4792 -2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -5.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8917 -5.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7125 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3000 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 11 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 7 2 0 0 0 0 10 5 1 0 0 0 0 11 13 1 0 0 0 0 12 3 1 0 0 0 0 13 12 2 0 0 0 0 15 1 1 0 0 0 0 16 4 1 0 0 0 0 17 7 1 0 0 0 0 18 8 1 0 0 0 0 19 10 1 0 0 0 0 20 9 1 0 0 0 0 21 15 1 0 0 0 0 22 16 1 0 0 0 0 23 18 2 0 0 0 0 24 17 2 0 0 0 0 25 24 1 0 0 0 0 26 19 2 0 0 0 0 9 6 1 0 0 0 0 25 20 2 0 0 0 0 8 10 2 0 0 0 0 26 23 1 0 0 0 0 M CHG 2 1 1 14 -1 M END > (S0264) S0264 > (S0264) 3-Ethyl-2-{3-[3-ethyl-1,3-benzothiazol-2(3H)-ylidene]-1-propenyl}-1,3-benzothiazol-3-ium iodide > (S0264) 905-97-5 > (S0264) 267-268 ?C (ref. 1) > (S0264) 560.0 > (S0264) DY > (S0264) Thiacarbocyanine iodide, 3,3'-diethyl- (8CI); Benzothiazolium, 3-ethyl-2-[3-(3-ethyl-2-benzothiazolinylidene)propenyl]-, iodide (8CI); 3-Ethyl-2-[(3-ethyl-2-benzothiazolinylidene)propenyl]benzothiazolium iodide (6CI); 3,3'-Diethyl-2,2'-thiacarbocyanine iodide; 3,3'-Diethylbenzothiazoliumcarbocyanine iodide; 3,3'-Diethylthiacarbocyanine iodide; D 283; DTCI; LC 8760; NK 180; NK 180 (dye); NK 76; Thiacarbocyanine iodide > (S0264) true $$$$ -ISIS- 11270914432D 7 7 0 0 0 0 0 0 0 0999 V2000 0.5167 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6125 0.5875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 0.0875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 1.9875 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 1 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 2 4 1 0 0 0 0 M END > (S0269) S0269 > (S0269) 4-Bromo-3-methyl-1H-pyrazole > (S0269) 13808-64-5 > (S0269) HA; HC > (S0269) 4-Bromo-3-methylpyrazole > (S0269) true $$$$ -ISIS- 11270914432D 27 30 0 0 0 0 0 0 0 0999 V2000 -0.1458 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 1.1708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 1.1708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 0.1083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 2.2208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 0.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 2.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7458 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 2.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 1 2 0 0 0 0 7 3 1 0 0 0 0 8 1 1 0 0 0 0 9 2 1 0 0 0 0 10 8 1 0 0 0 0 11 7 1 0 0 0 0 12 9 1 0 0 0 0 13 11 2 0 0 0 0 14 11 1 0 0 0 0 15 10 2 0 0 0 0 16 10 1 0 0 0 0 17 12 2 0 0 0 0 18 12 1 0 0 0 0 19 16 2 0 0 0 0 20 13 1 0 0 0 0 21 14 2 0 0 0 0 22 17 1 0 0 0 0 23 18 2 0 0 0 0 24 15 1 0 0 0 0 25 23 1 0 0 0 0 26 21 1 0 0 0 0 27 19 1 0 0 0 0 3 5 1 0 0 0 0 27 24 2 0 0 0 0 25 22 2 0 0 0 0 26 20 2 0 0 0 0 M END > (S0270) S0270 > (S0270) 2,4,6-Triphenoxy-1,3,5-triazine > (S0270) 1919-48-8 > (S0270) HC > (S0270) 1,3,5-Triazine, 2,4,6-triphenoxy- > (S0270) true $$$$ -ISIS- 11270914432D 10 11 0 0 0 0 0 0 0 0999 V2000 1.2167 0.1458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 2 1 0 0 0 0 7 4 2 0 0 0 0 8 5 2 0 0 0 0 9 10 2 0 0 0 0 10 7 1 0 0 0 0 5 3 1 0 0 0 0 9 8 1 0 0 0 0 M END > (S0271) S0271 > (S0271) 2-Methyl-1-benzothiophene > (S0271) 1195-14-8 > (S0271) HC; BT > (S0271) 2-Methylthianaphthene > (S0271) true $$$$ -ISIS- 11270914432D 17 19 0 0 0 0 0 0 0 0999 V2000 1.0417 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -0.5792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 2.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 2.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 2 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 3 1 0 0 0 0 8 5 2 0 0 0 0 9 5 1 0 0 0 0 10 4 1 0 0 0 0 11 3 2 0 0 0 0 12 7 2 0 0 0 0 13 6 1 0 0 0 0 14 11 1 0 0 0 0 15 10 2 0 0 0 0 16 15 1 0 0 0 0 17 14 2 0 0 0 0 2 7 1 0 0 0 0 16 13 2 0 0 0 0 17 12 1 0 0 0 0 M END > (S0272) S0272 > (S0272) 9-Acridinecarboxylic acid > (S0272) 5336-90-3 > (S0272) AC; HC > (S0272) 9-Acridinecarboxylic acid > (S0272) true $$$$ -ISIS- 11270914432D 14 14 0 0 0 0 0 0 0 0999 V2000 3.0042 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 2.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 2.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 0.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8625 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2875 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2875 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9958 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9958 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 5 1 0 0 0 0 11 5 2 0 0 0 0 12 10 2 0 0 0 0 13 11 1 0 0 0 0 14 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > (S0273) S0273 > (S0273) 5-Oxo-5-phenylpentanoic acid > (S0273) 1501-05-9 > (S0273) AC; AK > (S0273) 4-Benzoylbutyric acid > (S0273) true $$$$ -ISIS- 11270914432D 30 34 0 0 0 0 0 0 0 0999 V2000 1.4417 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 -1.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 2.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7000 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5583 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 -1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 2.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 2.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8083 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3375 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9708 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 3 1 0 0 0 0 10 5 2 0 0 0 0 11 7 2 0 0 0 0 12 7 1 0 0 0 0 13 6 1 0 0 0 0 14 8 2 0 0 0 0 15 8 1 0 0 0 0 16 6 2 0 0 0 0 17 9 2 0 0 0 0 18 9 1 0 0 0 0 19 14 1 0 0 0 0 20 15 2 0 0 0 0 21 12 2 0 0 0 0 22 13 2 0 0 0 0 23 16 1 0 0 0 0 24 17 1 0 0 0 0 25 18 2 0 0 0 0 26 11 1 0 0 0 0 27 23 2 0 0 0 0 28 25 1 0 0 0 0 29 20 1 0 0 0 0 30 21 1 0 0 0 0 5 3 1 0 0 0 0 30 26 2 0 0 0 0 29 19 2 0 0 0 0 27 22 1 0 0 0 0 28 24 2 0 0 0 0 M END > (S0274) S0274 > (S0274) 2,3,4,5-Tetraphenyl-2,4-cyclopentadien-1-one > (S0274) 479-33-4 > (S0274) MI > (S0274) Tetraphenylcyclopentadienone > (S0274) true $$$$ -ISIS- 11270914432D 8 8 0 0 0 0 0 0 0 0999 V2000 1.8542 1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1250 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 0.1083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 0.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 2.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2625 1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 2 0 0 0 0 5 2 2 0 0 0 0 6 4 1 0 0 0 0 7 4 1 0 0 0 0 8 7 1 0 0 0 0 3 6 1 0 0 0 0 M END > (S0276) S0276 > (S0276) 4-Methoxy-1,5-dihydro-2H-pyrrol-2-one > (S0276) 69778-83-2 > (S0276) AM; HC > (S0276) 4-Methoxy-3-pyrrolin-2-one > (S0276) true $$$$ -ISIS- 11270914432D 14 16 0 0 0 0 0 0 0 0999 V2000 1.5792 0.8833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 -0.4667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0875 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0875 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6208 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6208 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3458 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6333 2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3458 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 1 2 0 0 0 0 5 2 1 0 0 0 0 6 2 2 0 0 0 0 7 5 2 0 0 0 0 8 6 1 0 0 0 0 9 8 2 0 0 0 0 10 4 1 0 0 0 0 11 6 1 0 0 0 0 12 8 1 0 0 0 0 13 11 2 0 0 0 0 14 13 1 0 0 0 0 5 3 1 0 0 0 0 7 9 1 0 0 0 0 14 12 2 0 0 0 0 M END > (S0277) S0277 > (S0277) 2-Methylnaphtho[1,2-d][1,3]thiazole > (S0277) 2682-45-3 > (S0277) HC; DY > (S0277) 2-Methylnaphtho[1,2-d]thiazole; 2-Methyl-b-naphthothiazole; 2-Methyl-b-naphthiazole > (S0277) true $$$$ -ISIS- 11270914432D 42 49 0 0 0 0 0 0 0 0999 V2000 6.4500 -5.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4417 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7292 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 -5.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 -3.3917 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.0167 -5.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8792 -5.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7125 -0.9250 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.7375 -5.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7250 -3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 -5.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4375 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 -4.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 -4.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6042 -5.8542 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5917 -5.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -5.8792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.0125 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8667 -3.8042 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.7375 -2.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5667 -3.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5375 -0.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -0.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -0.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 -6.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6042 -6.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3250 -5.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 -6.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5917 -4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -4.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1625 -5.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -6.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8792 -7.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3167 -4.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 -7.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1625 -4.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 7 6 1 0 0 0 0 8 4 1 0 0 0 0 9 21 1 0 0 0 0 10 1 1 0 0 0 0 11 3 1 0 0 0 0 12 6 2 0 0 0 0 13 11 2 0 0 0 0 14 2 1 0 0 0 0 15 8 1 0 0 0 0 16 8 2 0 0 0 0 17 12 1 0 0 0 0 18 13 1 0 0 0 0 19 17 2 0 0 0 0 20 7 2 0 0 0 0 21 29 1 0 0 0 0 22 17 1 0 0 0 0 23 11 1 0 0 0 0 24 5 1 0 0 0 0 25 5 2 0 0 0 0 26 5 2 0 0 0 0 27 9 2 0 0 0 0 28 9 2 0 0 0 0 29 23 2 0 0 0 0 30 9 1 0 0 0 0 31 4 1 0 0 0 0 32 39 1 0 0 0 0 33 16 1 0 0 0 0 34 12 1 0 0 0 0 35 15 1 0 0 0 0 36 19 1 0 0 0 0 37 22 1 0 0 0 0 38 41 1 0 0 0 0 39 31 1 0 0 0 0 40 33 1 0 0 0 0 41 34 1 0 0 0 0 42 37 1 0 0 0 0 3 7 1 0 0 0 0 15 14 2 0 0 0 0 19 20 1 0 0 0 0 16 32 1 0 0 0 0 35 40 1 0 0 0 0 22 38 1 0 0 0 0 18 21 2 0 0 0 0 36 42 1 0 0 0 0 M CHG 2 16 1 24 -1 M END > (S0278) S0278 > (S0278) 2-(1H,2H,3H,5H,6H,7H,11H,12H,13H,15H,16H,17H-Pyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-4-ium-9-yl)-5-sulfobenzenesulfonate > (S0278) 123333-78-8 > (S0278) 576.0 > (S0278) HC; DY > (S0278) 1H,5H,11H,15H-Xantheno[2,3,4-ij:5,6,7-i'j']diquinolizin-18-ium, 9-(2,4-disulfophenyl)-2,3,6,7,12,13,16,17-octahydro-, inner salt, hydrate (9CI) > (S0278) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 -2.5208 2.4625 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -2.5208 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5333 3.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3458 2.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2208 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5125 -0.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6958 2.4625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2208 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2333 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2333 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5125 -2.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9458 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9458 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7958 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6583 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6583 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 7 1 1 0 0 0 0 8 5 1 0 0 0 0 9 2 2 0 0 0 0 10 2 1 0 0 0 0 11 13 1 0 0 0 0 12 9 1 0 0 0 0 13 10 2 0 0 0 0 14 8 1 0 0 0 0 15 5 2 0 0 0 0 16 8 2 0 0 0 0 17 14 1 0 0 0 0 18 15 1 0 0 0 0 19 18 2 0 0 0 0 11 12 2 0 0 0 0 19 16 1 0 0 0 0 M END > (S0279) S0279 > (S0279) 4-(2-Methoxyphenoxy)benzenesulfonyl chloride > (S0279) none > (S0279) SC; BP > (S0279) Benzenesulfonyl chloride, 4-(2-methoxyphenoxy)- > (S0279) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 3.1000 1.2833 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.1042 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0875 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 1.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 -2.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 1.2833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -3.6792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 7 1 1 0 0 0 0 8 5 1 0 0 0 0 9 2 2 0 0 0 0 10 2 1 0 0 0 0 11 14 1 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 14 10 2 0 0 0 0 15 5 2 0 0 0 0 16 8 2 0 0 0 0 17 15 1 0 0 0 0 18 17 2 0 0 0 0 11 13 2 0 0 0 0 18 16 1 0 0 0 0 M END > (S0280) S0280 > (S0280) 4-(2-Chlorophenoxy)benzenesulfonyl chloride > (S0280) none > (S0280) HA; SC; BP > (S0280) Benzenesulfonyl chloride, 4-(2-chlorophenoxy)- > (S0280) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 1.5375 1.6333 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.5292 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 2.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 1.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 -1.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 1.6333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0375 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0375 -3.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 -2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 7 1 1 0 0 0 0 8 5 1 0 0 0 0 9 2 2 0 0 0 0 10 2 1 0 0 0 0 11 13 1 0 0 0 0 12 9 1 0 0 0 0 13 10 2 0 0 0 0 14 5 2 0 0 0 0 15 8 1 0 0 0 0 16 8 2 0 0 0 0 17 14 1 0 0 0 0 18 17 2 0 0 0 0 11 12 2 0 0 0 0 18 16 1 0 0 0 0 M END > (S0281) S0281 > (S0281) 4-(2-Methylphenoxy)benzenesulfonyl chloride > (S0281) none > (S0281) SC; BP > (S0281) Benzenesulfonyl chloride, 4-(2-methylphenoxy)- > (S0281) true $$$$ -ISIS- 11270914432D 14 14 0 0 0 0 0 0 0 0999 V2000 2.3000 -0.5000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.3000 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -3.8042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3000 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 0.3208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 6 1 0 0 0 0 6 10 2 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 2 2 0 0 0 0 10 9 1 0 0 0 0 11 8 2 0 0 0 0 12 5 1 0 0 0 0 13 5 1 0 0 0 0 14 5 1 0 0 0 0 6 11 1 0 0 0 0 M END > (S0282) S0282 > (S0282) 4-(tert-Butyl)benzenesulfonyl chloride > (S0282) 15084-51-2 > (S0282) SC > (S0282) Benzenesulfonyl chloride, 4-(1,1-dimethylethyl)- > (S0282) true $$$$ -ISIS- 11270914432D 13 13 0 0 0 0 0 0 0 0999 V2000 1.7292 -0.2167 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.0042 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2875 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2875 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 -0.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 0.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -0.6375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 2.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 2.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2875 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 2 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 1 1 0 0 0 0 9 3 2 0 0 0 0 10 3 1 0 0 0 0 11 2 2 0 0 0 0 12 13 2 0 0 0 0 13 11 1 0 0 0 0 12 4 1 0 0 0 0 M END > (S0284) S0284 > (S0284) 3-(Chlorosulfonyl)benzoic acid > (S0284) 4025-64-3 > (S0284) AC; SC > (S0284) Benzoic acid, 3-(chlorosulfonyl)- > (S0284) true $$$$ -ISIS- 11270914432D 12 12 0 0 0 0 0 0 0 0999 V2000 1.6667 1.0500 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.6667 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 1.8708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 2 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 5 1 0 0 0 0 9 6 2 0 0 0 0 10 9 1 0 0 0 0 11 5 1 0 0 0 0 12 9 1 0 0 0 0 10 8 2 0 0 0 0 M END > (S0285) S0285 > (S0285) 2,5-Dimethylbenzenesulfonyl chloride > (S0285) 19040-62-1 > (S0285) SC > (S0285) Benzenesulfonyl chloride, 2,5-dimethyl- > (S0285) true $$$$ -ISIS- 11270914432D 14 15 0 0 0 0 0 0 0 0999 V2000 2.4167 1.3333 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.7000 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 0.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 1.7625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 1.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 -0.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 3 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 12 1 0 0 0 0 8 1 1 0 0 0 0 9 4 1 0 0 0 0 10 7 1 0 0 0 0 11 2 1 0 0 0 0 12 11 2 0 0 0 0 13 9 1 0 0 0 0 14 10 1 0 0 0 0 4 7 2 0 0 0 0 14 13 1 0 0 0 0 M END > (S0287) S0287 > (S0287) 2,3-Dihydro-1,4-benzodioxine-6-sulfonyl chloride > (S0287) 63758-12-3 > (S0287) HC; SC > (S0287) 1,4-Benzodioxin-6-sulfonyl chloride, 2,3-dihydro- > (S0287) true $$$$ -ISIS- 11270914432D 14 14 0 0 0 0 0 0 0 0999 V2000 2.2250 1.7583 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.5167 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 0.1000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8042 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 1.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 2.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 2.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2375 -0.7292 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.9542 0.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 1.0500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0875 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0875 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6333 0.1000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 2 2 0 0 0 0 6 3 2 0 0 0 0 7 1 2 0 0 0 0 8 1 2 0 0 0 0 9 4 1 0 0 0 0 10 4 2 0 0 0 0 11 1 1 0 0 0 0 12 13 2 0 0 0 0 13 6 1 0 0 0 0 14 12 1 0 0 0 0 5 12 1 0 0 0 0 M CHG 2 4 1 9 -1 M END > (S0289) S0289 > (S0289) 4-Chloro-2-nitrobenzenesulfonyl chloride > (S0289) 4533-96-4 > (S0289) HA; SC; NT > (S0289) Benzenesulfonyl chloride, 4-chloro-2-nitro- > (S0289) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 2.6042 1.8208 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.9000 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 2.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 2.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 1.1000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9458 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9458 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3708 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 11 1 0 0 0 0 7 6 1 0 0 0 0 8 2 2 0 0 0 0 9 2 1 0 0 0 0 10 8 1 0 0 0 0 11 9 2 0 0 0 0 12 7 1 0 0 0 0 13 7 2 0 0 0 0 14 12 2 0 0 0 0 15 13 1 0 0 0 0 16 15 2 0 0 0 0 17 16 1 0 0 0 0 10 6 2 0 0 0 0 14 16 1 0 0 0 0 M END > (S0290) S0290 > (S0290) 4'-Methyl[1,1'-biphenyl]-4-sulfonyl chloride > (S0290) 101366-51-2 > (S0290) SC; BP > (S0290) [1,1'-Biphenyl]-4-sulfonyl chloride, 4'-methyl- > (S0290) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 4.1167 1.0833 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.4042 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8292 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 1.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 0.3708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 -1.8042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 11 1 0 0 0 0 7 6 1 0 0 0 0 8 2 2 0 0 0 0 9 2 1 0 0 0 0 10 8 1 0 0 0 0 11 9 2 0 0 0 0 12 7 1 0 0 0 0 13 7 2 0 0 0 0 14 16 2 0 0 0 0 15 12 2 0 0 0 0 16 13 1 0 0 0 0 17 14 1 0 0 0 0 10 6 2 0 0 0 0 15 14 1 0 0 0 0 M END > (S0291) S0291 > (S0291) 4'-Chloro[1,1'-biphenyl]-4-sulfonyl chloride > (S0291) 20443-74-7 > (S0291) HA; SC > (S0291) [1,1'-Biphenyl]-4-sulfonyl chloride, 4'-chloro- > (S0291) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 3.1750 1.9583 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.4667 1.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 2.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 2.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 1.2458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8083 -0.9292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 11 1 0 0 0 0 7 6 1 0 0 0 0 8 2 2 0 0 0 0 9 2 1 0 0 0 0 10 8 1 0 0 0 0 11 9 2 0 0 0 0 12 7 1 0 0 0 0 13 7 2 0 0 0 0 14 16 2 0 0 0 0 15 12 2 0 0 0 0 16 13 1 0 0 0 0 17 14 1 0 0 0 0 10 6 2 0 0 0 0 15 14 1 0 0 0 0 M END > (S0292) S0292 > (S0292) 4'-Fluoro[1,1'-biphenyl]-4-sulfonyl chloride > (S0292) 116748-66-4 > (S0292) FL; SC; BP > (S0292) [1,1'-Biphenyl]-4-sulfonyl chloride, 4'-fluoro- > (S0292) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 3.0875 -0.6292 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.3667 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 0.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1833 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -3.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1833 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9083 -3.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6125 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 11 1 0 0 0 0 7 6 1 0 0 0 0 8 2 2 0 0 0 0 9 2 1 0 0 0 0 10 8 1 0 0 0 0 11 9 2 0 0 0 0 12 7 1 0 0 0 0 13 7 2 0 0 0 0 14 16 2 0 0 0 0 15 12 2 0 0 0 0 16 13 1 0 0 0 0 17 14 1 0 0 0 0 18 17 1 0 0 0 0 10 6 2 0 0 0 0 15 14 1 0 0 0 0 M END > (S0293) S0293 > (S0293) 4'-Methoxy[1,1'-biphenyl]-4-sulfonyl chloride > (S0293) 202752-04-3 > (S0293) SC; BP > (S0293) [1,1'-Biphenyl]-4-sulfonyl chloride, 4'-methoxy- > (S0293) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 3.2917 1.9708 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.5792 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 2.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 2.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 1.2583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 1.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 1.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 0.7208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 -0.9292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 3 2 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 10 1 1 0 0 0 0 11 3 1 0 0 0 0 12 2 2 0 0 0 0 13 2 1 0 0 0 0 14 11 2 0 0 0 0 15 12 1 0 0 0 0 16 13 2 0 0 0 0 17 4 1 0 0 0 0 18 9 1 0 0 0 0 15 8 2 0 0 0 0 9 4 2 0 0 0 0 M END > (S0294) S0294 > (S0294) 3',4'-Dichloro[1,1'-biphenyl]-4-sulfonyl chloride > (S0294) 501697-80-9 > (S0294) SC; BP > (S0294) [1,1'-Biphenyl]-4-sulfonyl chloride, 3',4'-dichloro- > (S0294) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 3.2917 1.8958 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.5875 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 2.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 2.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 1.1708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 0.6375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 6 1 0 0 0 0 6 12 1 0 0 0 0 7 1 1 0 0 0 0 8 5 2 0 0 0 0 9 2 2 0 0 0 0 10 2 1 0 0 0 0 11 9 1 0 0 0 0 12 10 2 0 0 0 0 13 8 1 0 0 0 0 14 13 1 0 0 0 0 15 5 1 0 0 0 0 16 15 2 0 0 0 0 17 16 1 0 0 0 0 11 6 2 0 0 0 0 17 13 2 0 0 0 0 M END > (S0295) S0295 > (S0295) 3'-Chloro[1,1'-biphenyl]-4-sulfonyl chloride > (S0295) 478647-00-6 > (S0295) HA; SC; BP > (S0295) [1,1'-Biphenyl]-4-sulfonyl chloride, 3'-chloro- > (S0295) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 3.3042 2.3708 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.4500 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 2.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 3.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 1.6708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 2.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 1.1333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 1 2 0 0 0 0 6 16 1 0 0 0 0 7 2 2 0 0 0 0 8 2 1 0 0 0 0 9 1 1 0 0 0 0 10 8 2 0 0 0 0 11 7 1 0 0 0 0 12 10 1 0 0 0 0 13 3 2 0 0 0 0 14 3 1 0 0 0 0 15 13 1 0 0 0 0 16 14 2 0 0 0 0 17 11 1 0 0 0 0 18 10 1 0 0 0 0 15 6 2 0 0 0 0 12 11 2 0 0 0 0 M END > (S0296) S0296 > (S0296) 3',5'-Dichloro[1,1'-biphenyl]-4-sulfonyl chloride > (S0296) none > (S0296) HA > (S0296) [1,1'-Biphenyl]-4-sulfonyl chloride, 3',5'-dichloro- > (S0296) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 3.5167 1.8833 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -1.4458 0.6458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8125 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7458 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0375 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 2.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 2.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 1.1833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 1.4708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1708 0.2333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 1.2333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7458 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0375 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 9 1 0 0 0 0 9 16 2 0 0 0 0 10 1 1 0 0 0 0 11 3 1 0 0 0 0 12 3 2 0 0 0 0 13 2 1 0 0 0 0 14 2 1 0 0 0 0 15 2 1 0 0 0 0 16 12 1 0 0 0 0 17 11 2 0 0 0 0 18 20 1 0 0 0 0 19 8 1 0 0 0 0 20 19 2 0 0 0 0 9 17 1 0 0 0 0 18 4 2 0 0 0 0 M END > (S0297) S0297 > (S0297) 3'-(Trifluoromethyl)[1,1'-biphenyl]-4-sulfonyl chloride > (S0297) none > (S0297) FL; SC; BP > (S0297) [1,1'-Biphenyl]-4-sulfonyl chloride, 3'-(trifluoromethyl)- > (S0297) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 3.4500 1.8958 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.7292 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 2.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 2.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3125 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 1.1833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3125 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 6 1 0 0 0 0 6 12 1 0 0 0 0 7 1 1 0 0 0 0 8 5 2 0 0 0 0 9 2 2 0 0 0 0 10 2 1 0 0 0 0 11 9 1 0 0 0 0 12 10 2 0 0 0 0 13 8 1 0 0 0 0 14 5 1 0 0 0 0 15 14 2 0 0 0 0 16 15 1 0 0 0 0 17 13 1 0 0 0 0 11 6 2 0 0 0 0 16 13 2 0 0 0 0 M END > (S0298) S0298 > (S0298) 3'-Methyl[1,1'-biphenyl]-4-sulfonyl chloride > (S0298) 186551-47-3 > (S0298) SC; BP > (S0298) [1,1'-Biphenyl]-4-sulfonyl chloride, 3'-methyl- > (S0298) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 3.1917 1.8958 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.4792 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 2.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 2.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 1.1833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7958 0.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7958 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 6 1 0 0 0 0 6 12 1 0 0 0 0 7 1 1 0 0 0 0 8 5 2 0 0 0 0 9 2 2 0 0 0 0 10 2 1 0 0 0 0 11 9 1 0 0 0 0 12 10 2 0 0 0 0 13 8 1 0 0 0 0 14 13 1 0 0 0 0 15 5 1 0 0 0 0 16 15 2 0 0 0 0 17 16 1 0 0 0 0 18 14 1 0 0 0 0 11 6 2 0 0 0 0 17 13 2 0 0 0 0 M END > (S0299) S0299 > (S0299) 3'-Methoxy[1,1'-biphenyl]-4-sulfonyl chloride > (S0299) 186550-26-5 > (S0299) SC; BP > (S0299) [1,1'-Biphenyl]-4-sulfonyl chloride, 3'-methoxy- > (S0299) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 3.5500 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 -1.8542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 0.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 -1.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 0.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 0.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 14 1 0 0 0 0 14 11 2 0 0 0 0 15 10 1 0 0 0 0 16 13 1 0 0 0 0 17 12 1 0 0 0 0 18 16 1 0 0 0 0 19 17 1 0 0 0 0 4 5 1 0 0 0 0 13 15 2 0 0 0 0 M END > (S0305) S0305 > (S0305) Ethyl 2-amino-4-(4-methoxyphenyl)-3-thiophenecarboxylate > (S0305) 15854-11-2 > (S0305) AC; AM; HC > (S0305) 3-Thiophenecarboxylic acid, 2-amino-4-(4-methoxyphenyl)-, ethyl ester > (S0305) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 3.2292 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -2.1875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 0.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -1.3875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 0.1958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1375 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 11 2 0 0 0 0 14 10 1 0 0 0 0 15 13 1 0 0 0 0 16 12 1 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 4 5 1 0 0 0 0 15 14 2 0 0 0 0 M END > (S0306) S0306 > (S0306) Ethyl 2-amino-4-(4-methylphenyl)-3-thiophenecarboxylate > (S0306) 15854-08-7 > (S0306) AC; AM; HC > (S0306) 3-Thiophenecarboxylic acid, 2-amino-4-(4-methylphenyl)-, ethyl ester > (S0306) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 2.2500 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 -0.5917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 0.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 2.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 1.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 2.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0583 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 2 1 0 0 0 0 9 6 2 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 5 1 0 0 0 0 14 16 1 0 0 0 0 15 10 1 0 0 0 0 16 11 2 0 0 0 0 17 14 1 0 0 0 0 18 12 1 0 0 0 0 19 17 1 0 0 0 0 20 18 1 0 0 0 0 5 4 1 0 0 0 0 14 15 2 0 0 0 0 M END > (S0307) S0307 > (S0307) Ethyl 2-amino-4-(4-methoxyphenyl)-5-methyl-3-thiophenecarboxylate > (S0307) 350989-93-4 > (S0307) AC; AM; HC > (S0307) 3-Thiophenecarboxylic acid, 2-amino-4-(4-methoxyphenyl)-5-methyl-, ethyl ester > (S0307) true $$$$ -ISIS- 11270914432D 22 23 0 0 0 0 0 0 0 0999 V2000 3.3667 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -2.1875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -1.3875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 0.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -1.9542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 0.1958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 -3.4667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2792 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 8 2 0 0 0 0 12 9 2 0 0 0 0 13 9 1 0 0 0 0 14 7 1 0 0 0 0 15 13 2 0 0 0 0 16 12 1 0 0 0 0 17 15 1 0 0 0 0 18 19 1 0 0 0 0 19 8 1 0 0 0 0 20 14 1 0 0 0 0 21 17 1 0 0 0 0 22 20 1 0 0 0 0 5 4 1 0 0 0 0 17 16 2 0 0 0 0 M END > (S0308) S0308 > (S0308) Ethyl 2-[(2-chloroacetyl)amino]-4-(4-methylphenyl)-3-thiophenecarboxylate > (S0308) 138098-81-4 > (S0308) AC; AM; HA; HC > (S0308) 3-Thiophenecarboxylic acid, 2-[(2-chloroacetyl)amino]-4-(4-methylphenyl)-, ethyl ester > (S0308) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 2.1042 -0.5875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.5167 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -3.0542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8292 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 2.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 -3.4292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 -3.9042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 1.9208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 2 1 0 0 0 0 10 6 2 0 0 0 0 11 9 2 0 0 0 0 12 7 1 0 0 0 0 13 7 1 0 0 0 0 14 7 1 0 0 0 0 15 3 1 0 0 0 0 16 4 1 0 0 0 0 17 6 1 0 0 0 0 18 19 1 0 0 0 0 19 9 1 0 0 0 0 20 21 1 0 0 0 0 21 17 2 0 0 0 0 5 2 1 0 0 0 0 8 20 2 0 0 0 0 M END > (S0309) S0309 > (S0309) 2-Chloro-1-{2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}-1-ethanone > (S0309) 314245-30-2 > (S0309) AK; FL; HA; HC; PY > (S0309) 1-Ethanone, 2-chloro-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]- > (S0309) true $$$$ -ISIS- 11270914432D 14 15 0 0 0 0 0 0 0 0999 V2000 3.3167 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -1.8042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 0.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -1.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 0.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 0.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 9 1 0 0 0 0 13 10 1 0 0 0 0 14 13 1 0 0 0 0 5 3 1 0 0 0 0 11 14 1 0 0 0 0 M END > (S0310) S0310 > (S0310) Methyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate > (S0310) 108354-78-5 > (S0310) AC; AM; HC > (S0310) 1-Benzothiophene-3-carboxylic acid, 2-amino-4,5,6,7-tetrahydro-, methyl ester > (S0310) true $$$$ -ISIS- 12091012012D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.3708 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 -0.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 2.0208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 -0.0542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 2.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5125 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 5 3 0 0 0 0 7 8 2 0 0 0 0 8 4 1 0 0 0 0 9 2 1 0 0 0 0 10 4 1 0 0 0 0 11 7 1 0 0 0 0 7 3 1 0 0 0 0 M END > (S0311) S0311 > (S0311) 4,6-Dimethyl-2-sulfanylnicotinonitrile > (S0311) 54585-47-6 > (S0311) HC > (S0311) true $$$$ -ISIS- 11270914432D 17 19 0 0 0 0 0 0 0 0999 V2000 3.2542 -1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 -1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 -1.9000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -1.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -0.1542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 2.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 6 2 0 0 0 0 9 2 1 0 0 0 0 10 8 1 0 0 0 0 11 9 2 0 0 0 0 12 9 1 0 0 0 0 13 6 1 0 0 0 0 14 11 1 0 0 0 0 15 12 2 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 5 3 1 0 0 0 0 10 7 2 0 0 0 0 16 14 2 0 0 0 0 M END > (S0312) S0312 > (S0312) 4-Chloro-5-(4-methylphenyl)thieno[2,3-d]pyrimidine > (S0312) 374104-63-9 > (S0312) HA; HC; PM > (S0312) Thieno[2,3-d]pyrimidine, 4-chloro-5-(4-methylphenyl)- > (S0312) true $$$$ -ISIS- 11270914432D 17 17 0 0 0 0 0 0 0 0999 V2000 1.2667 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 -0.1750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8375 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 -0.8417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 1.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 0.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 0.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0083 1.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7958 1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9708 2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 2 1 0 0 0 0 9 6 2 0 0 0 0 10 7 2 0 0 0 0 11 3 1 0 0 0 0 12 6 1 0 0 0 0 13 7 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 5 4 1 0 0 0 0 M END > (S0313) S0313 > (S0313) Diethyl 5-amino-3-methyl-2,4-thiophenedicarboxylate > (S0313) 4815-30-9 > (S0313) AC; AM; HC > (S0313) 2,4-Thiophenedicarboxylic acid, 5-amino-3-methyl-, diethyl ester > (S0313) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 1.4917 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1625 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.2250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6208 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 -0.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 2.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 0.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 0.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7875 2.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5708 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 2 1 0 0 0 0 9 6 2 0 0 0 0 10 7 2 0 0 0 0 11 3 1 0 0 0 0 12 6 1 0 0 0 0 13 7 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 5 4 1 0 0 0 0 M END > (S0314) S0314 > (S0314) Dimethyl 5-amino-3-methyl-2,4-thiophenedicarboxylate > (S0314) 103765-33-9 > (S0314) AC; AM; HC > (S0314) 2,4-Thiophenedicarboxylic acid, 5-amino-3-methyl-, dimethyl ester > (S0314) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 3.5375 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -2.7042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0500 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -0.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -2.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 -0.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 1.3125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2000 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 14 1 0 0 0 0 14 11 2 0 0 0 0 15 10 1 0 0 0 0 16 13 1 0 0 0 0 17 12 1 0 0 0 0 18 17 1 0 0 0 0 5 4 1 0 0 0 0 13 15 2 0 0 0 0 M END > (S0315) S0315 > (S0315) Ethyl 2-amino-4-(4-chlorophenyl)-3-thiophenecarboxylate > (S0315) 65234-09-5 > (S0315) AC; AM; HA; HC > (S0315) 3-Thiophenecarboxylic acid, 2-amino-4-(4-chlorophenyl)-, ethyl ester > (S0315) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 3.4375 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -2.3542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 -2.1292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 -0.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 0.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4292 -3.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -0.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 -4.3000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -3.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 3 2 0 0 0 0 7 2 1 0 0 0 0 8 4 1 0 0 0 0 9 1 1 0 0 0 0 10 4 2 0 0 0 0 11 8 1 0 0 0 0 12 7 1 0 0 0 0 13 10 1 0 0 0 0 14 9 2 0 0 0 0 15 12 2 0 0 0 0 16 9 1 0 0 0 0 17 18 1 0 0 0 0 18 12 1 0 0 0 0 19 11 1 0 0 0 0 20 16 1 0 0 0 0 21 20 1 0 0 0 0 5 6 1 0 0 0 0 11 13 2 0 0 0 0 M END > (S0316) S0316 > (S0316) Ethyl 2-[(2-chloroacetyl)amino]-4-(5-methyl-2-furyl)-3-thiophenecarboxylate > (S0316) none > (S0316) AC; AM; HA; HC; FU > (S0316) 3-Thiophenecarboxylic acid, 2-[(2-chloroacetyl)amino]-4-(5-methyl-2-furanyl)-, ethyl ester > (S0316) true $$$$ -ISIS- 11270914432D 13 14 0 0 0 0 0 0 0 0999 V2000 2.8042 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 -1.8000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -2.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 0.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -1.3167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 10 1 0 0 0 0 13 12 1 0 0 0 0 3 5 1 0 0 0 0 13 11 1 0 0 0 0 M END > (S0318) S0318 > (S0318) 2-Amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide > (S0318) 4815-28-5 > (S0318) AC; AM > (S0318) 1-Benzothiophene-3-carboxamide, 2-amino-4,5,6,7-tetrahydro- > (S0318) true $$$$ -ISIS- 11270914432D 21 24 0 0 0 0 0 0 0 0999 V2000 1.7167 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -1.2375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.0167 -2.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 -1.5875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 0.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -2.6292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4875 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 6 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 8 2 0 0 0 0 10 3 1 0 0 0 0 11 6 2 0 0 0 0 12 5 1 0 0 0 0 13 8 1 0 0 0 0 14 9 1 0 0 0 0 15 10 2 0 0 0 0 16 10 1 0 0 0 0 17 13 1 0 0 0 0 18 17 1 0 0 0 0 19 16 2 0 0 0 0 20 15 1 0 0 0 0 21 19 1 0 0 0 0 7 9 1 0 0 0 0 5 4 2 0 0 0 0 18 14 1 0 0 0 0 21 20 2 0 0 0 0 M END > (S0319) S0319 > (S0319) 3-Phenyl-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one > (S0319) 42076-13-1 > (S0319) HC; SH > (S0319) [1]Benzothieno[2,3-d]pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-2-mercapto-3-phenyl- > (S0319) true $$$$ -ISIS- 11270914432D 9 9 0 0 0 0 0 0 0 0999 V2000 0.7417 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 0.3458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 2.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 0.8333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 5 2 0 0 0 0 7 2 2 0 0 0 0 8 2 1 0 0 0 0 9 3 1 0 0 0 0 4 6 1 0 0 0 0 M END > (S0320) S0320 > (S0320) 2-Methyl-3-thiophenecarboxamide > (S0320) 189329-96-2 > (S0320) AC; HC > (S0320) 3-Thiophenecarboxamide, 2-methyl- > (S0320) true $$$$ -ISIS- 11270914432D 18 20 0 0 0 0 0 0 0 0999 V2000 1.7167 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 -2.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -1.2375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.8167 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 -1.5875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 0.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -2.6292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 8 2 0 0 0 0 10 4 2 0 0 0 0 11 6 1 0 0 0 0 12 5 1 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 15 8 1 0 0 0 0 16 9 1 0 0 0 0 17 15 1 0 0 0 0 18 17 1 0 0 0 0 7 9 1 0 0 0 0 6 3 2 0 0 0 0 18 16 1 0 0 0 0 M END > (S0321) S0321 > (S0321) 3-Allyl-2-sulfanyl-3,4,5,6,7,8-hexahydrobenzo[4,5]thieno[2,3-b]pyridin-4-one > (S0321) 42062-91-9 > (S0321) HC; SH > (S0321) [1]Benzothieno[2,3-d]pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-2-mercapto-3-(2-propenyl)- > (S0321) true $$$$ -ISIS- 11270914432D 15 17 0 0 0 0 0 0 0 0999 V2000 0.6417 1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 0.6333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 0.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 0.9833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7000 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 2.3833 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 2.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 3.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5583 2.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 2 0 0 0 0 8 5 2 0 0 0 0 9 7 1 0 0 0 0 10 3 1 0 0 0 0 11 5 1 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 14 11 1 0 0 0 0 15 14 1 0 0 0 0 4 8 1 0 0 0 0 6 9 2 0 0 0 0 15 12 1 0 0 0 0 M END > (S0322) S0322 > (S0322) 2-Methyl-3,4,5,6,7,8-hexahydrobenzo[4,5]thieno[2,3-d]pyrimidine-4-thione > (S0322) 23922-04-5 > (S0322) HC; SH; PM > (S0322) [1]Benzothieno[2,3-d]pyrimidine-4(3H)-thione, 5,6,7,8-tetrahydro-2-methyl- > (S0322) true $$$$ -ISIS- 11270914432D 15 17 0 0 0 0 0 0 0 0999 V2000 2.9167 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -1.8000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -2.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -1.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -0.0542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 2 0 0 0 0 8 5 2 0 0 0 0 9 7 1 0 0 0 0 10 3 1 0 0 0 0 11 5 1 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 14 11 1 0 0 0 0 15 14 1 0 0 0 0 4 8 1 0 0 0 0 9 6 2 0 0 0 0 12 15 1 0 0 0 0 M END > (S0323) S0323 > (S0323) 4-Chloro-2-methyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidine > (S0323) 81765-97-1 > (S0323) HA; HC; PM > (S0323) [1]Benzothieno[2,3-d]pyrimidine, 4-chloro-5,6,7,8-tetrahydro-2-methyl- > (S0323) true $$$$ -ISIS- 11270914432D 15 17 0 0 0 0 0 0 0 0999 V2000 2.6667 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -1.8000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -2.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -1.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -0.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 0.1125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 9 1 0 0 0 0 9 7 2 0 0 0 0 10 6 1 0 0 0 0 11 10 1 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 4 5 2 0 0 0 0 6 8 2 0 0 0 0 15 14 1 0 0 0 0 M END > (S0324) S0324 > (S0324) 5,6,7,8-Tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-ylhydrazine > (S0324) 40106-45-4 > (S0324) AM; HC; PM > (S0324) [1]Benzothieno[2,3-d]pyrimidine, 4-hydrazino-5,6,7,8-tetrahydro- > (S0324) true $$$$ -ISIS- 11270914432D 14 15 0 0 0 0 0 0 0 0999 V2000 2.2792 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -2.0167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 0.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 -0.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 10 1 0 0 0 0 13 9 1 0 0 0 0 14 13 1 0 0 0 0 3 5 1 0 0 0 0 11 12 1 0 0 0 0 M END > (S0325) S0325 > (S0325) Ethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate > (S0325) 4815-29-6 > (S0325) AC; AM; HC > (S0325) 4H-Cyclopenta[b]thiophene-3-carboxylic acid, 2-amino-5,6-dihydro-, ethyl ester > (S0325) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 0.8042 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1292 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 0.7333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 3.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 -0.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 2.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9458 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3125 -1.4375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6083 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 8 2 0 0 0 0 11 7 1 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 15 1 0 0 0 0 15 8 1 0 0 0 0 16 13 1 0 0 0 0 17 11 1 0 0 0 0 18 17 1 0 0 0 0 5 4 2 0 0 0 0 16 12 1 0 0 0 0 M END > (S0326) S0326 > (S0326) Ethyl 2-[(2-chloroacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate > (S0326) 203385-15-3 > (S0326) AC; AM; HA; HC > (S0326) 4H-Cyclopenta[b]thiophene-3-carboxylic acid, 2-[(2-chloroacetyl)amino]-5,6-dihydro-, ethyl ester > (S0326) true $$$$ -ISIS- 11270914432D 13 15 0 0 0 0 0 0 0 0999 V2000 2.5292 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -1.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -0.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 0.4000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 9 1 0 0 0 0 9 7 2 0 0 0 0 10 6 1 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 13 12 1 0 0 0 0 5 4 2 0 0 0 0 6 8 2 0 0 0 0 13 11 1 0 0 0 0 M END > (S0327) S0327 > (S0327) 4-Chloro-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine > (S0327) 300816-22-2 > (S0327) HA; HC; PM > (S0327) 5H-Cyclopenta[4,5]thieno[2,3-d]pyrimidine, 4-chloro-6,7-dihydro- > (S0327) true $$$$ -ISIS- 11270914432D 13 15 0 0 0 0 0 0 0 0999 V2000 3.0375 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -1.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 -0.5292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 0.4333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 9 1 0 0 0 0 9 7 2 0 0 0 0 10 6 1 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 13 12 1 0 0 0 0 5 4 2 0 0 0 0 6 8 2 0 0 0 0 13 11 1 0 0 0 0 M END > (S0328) S0328 > (S0328) 6,7-Dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine-4-thiol > (S0328) 306281-11-8 > (S0328) HC; SH; PM > (S0328) 5H-Cyclopenta[4,5]thieno[2,3-d]pyrimidine-4-thiol, 6,7-dihydro- > (S0328) true $$$$ -ISIS- 11270914432D 13 15 0 0 0 0 0 0 0 0999 V2000 1.1875 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 -0.0917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 0.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 1.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 2.5833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5625 1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 9 1 0 0 0 0 9 6 2 0 0 0 0 10 7 2 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 13 12 1 0 0 0 0 5 4 2 0 0 0 0 7 8 1 0 0 0 0 13 11 1 0 0 0 0 M END > (S0329) S0329 > (S0329) 3,5,6,7-Tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one > (S0329) 14346-25-9 > (S0329) HC > (S0329) 4H-Cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one, 3,5,6,7-tetrahydro- > (S0329) true $$$$ -ISIS- 11270914432D 20 23 0 0 0 0 0 0 0 0999 V2000 2.7792 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 -0.5292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.8500 -1.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6875 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 0.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 -1.4875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 6 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 8 2 0 0 0 0 10 3 1 0 0 0 0 11 6 2 0 0 0 0 12 5 1 0 0 0 0 13 8 1 0 0 0 0 14 9 1 0 0 0 0 15 13 1 0 0 0 0 16 10 2 0 0 0 0 17 10 1 0 0 0 0 18 17 2 0 0 0 0 19 16 1 0 0 0 0 20 18 1 0 0 0 0 7 9 1 0 0 0 0 14 15 1 0 0 0 0 5 4 2 0 0 0 0 20 19 2 0 0 0 0 M END > (S0330) S0330 > (S0330) 3-Phenyl-2-sulfanyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one > (S0330) 300557-77-1 > (S0330) HC; SH > (S0330) 4H-Cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one, 3,5,6,7-tetrahydro-2-mercapto-3-phenyl- > (S0330) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 1.0542 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2625 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2625 0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -0.2292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3125 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 0.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 2.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 2.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 0.0250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3750 2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8750 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 3.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 2 1 0 0 0 0 10 6 2 0 0 0 0 11 6 1 0 0 0 0 12 7 1 0 0 0 0 13 12 1 0 0 0 0 14 11 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 5 4 1 0 0 0 0 13 8 1 0 0 0 0 M END > (S0331) S0331 > (S0331) Ethyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate > (S0331) 76981-71-0 > (S0331) AC; AM; HC > (S0331) 1-Benzothiophene-3-carboxylic acid, 2-amino-4,5,6,7-tetrahydro-6-methyl-, ethyl ester > (S0331) true $$$$ -ISIS- 11270914432D 18 20 0 0 0 0 0 0 0 0999 V2000 1.6500 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -1.2792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -1.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -0.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 1.0375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4375 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1125 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 3.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 10 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 9 2 0 0 0 0 12 9 1 0 0 0 0 13 6 1 0 0 0 0 14 4 1 0 0 0 0 15 11 1 0 0 0 0 16 12 2 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 4 3 2 0 0 0 0 6 8 2 0 0 0 0 17 15 2 0 0 0 0 M END > (S0332) S0332 > (S0332) 4-Chloro-6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidine > (S0332) none > (S0332) HA; HC; PM > (S0332) Thieno[2,3-d]pyrimidine, 4-chloro-6-methyl-5-(4-methylphenyl)- > (S0332) true $$$$ -ISIS- 11270914432D 17 19 0 0 0 0 0 0 0 0999 V2000 2.7792 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -1.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 -0.5292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.4000 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 0.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 -1.4875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 8 2 0 0 0 0 10 4 2 0 0 0 0 11 6 1 0 0 0 0 12 5 1 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 15 8 1 0 0 0 0 16 9 1 0 0 0 0 17 15 1 0 0 0 0 7 9 1 0 0 0 0 16 17 1 0 0 0 0 6 3 2 0 0 0 0 M END > (S0333) S0333 > (S0333) 3-Allyl-2-sulfanyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one > (S0333) 113520-01-7 > (S0333) HC; SH > (S0333) 4H-Cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one, 3,5,6,7-tetrahydro-2-mercapto-3-(2-propenyl)- > (S0333) true $$$$ -ISIS- 11270914432D 17 19 0 0 0 0 0 0 0 0999 V2000 3.2167 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 -1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 -2.5500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9375 -2.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -1.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -0.2042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6375 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 1.9208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 6 2 0 0 0 0 9 2 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 9 2 0 0 0 0 13 6 1 0 0 0 0 14 15 2 0 0 0 0 15 12 1 0 0 0 0 16 11 2 0 0 0 0 17 14 1 0 0 0 0 5 3 1 0 0 0 0 10 7 2 0 0 0 0 14 16 1 0 0 0 0 M END > (S0334) S0334 > (S0334) 4-Chloro-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine > (S0334) 331761-46-7 > (S0334) HA; HC; PM > (S0334) Thieno[2,3-d]pyrimidine, 4-chloro-5-(4-chlorophenyl)- > (S0334) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 1.0292 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 -1.1917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 -1.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 1.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -0.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 3.2750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 2 1 0 0 0 0 9 6 2 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 16 1 0 0 0 0 14 5 1 0 0 0 0 15 10 1 0 0 0 0 16 11 2 0 0 0 0 17 13 1 0 0 0 0 18 12 1 0 0 0 0 19 18 1 0 0 0 0 4 5 1 0 0 0 0 15 13 2 0 0 0 0 M END > (S0335) S0335 > (S0335) Ethyl 2-amino-4-(4-chlorophenyl)-5-methyl-3-thiophenecarboxylate > (S0335) 350989-77-4 > (S0335) AC; AM; HA; HC > (S0335) 3-Thiophenecarboxylic acid, 2-amino-4-(4-chlorophenyl)-5-methyl-, ethyl ester > (S0335) true $$$$ -ISIS- 11270914432D 15 17 0 0 0 0 0 0 0 0999 V2000 1.8417 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 -0.0250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 -0.6292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 0.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 1.7208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 1.9083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8458 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 5 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 10 1 0 0 0 0 9 4 1 0 0 0 0 10 7 2 0 0 0 0 11 3 1 0 0 0 0 12 6 1 0 0 0 0 13 9 1 0 0 0 0 14 11 1 0 0 0 0 15 14 1 0 0 0 0 4 3 2 0 0 0 0 6 8 2 0 0 0 0 14 13 1 0 0 0 0 M END > (S0336) S0336 > (S0336) 7-Methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylhydrosulfide > (S0336) 314260-78-1 > (S0336) HC; SH; PM > (S0336) [1]Benzothieno[2,3-d]pyrimidine-4-thiol, 5,6,7,8-tetrahydro-7-methyl- > (S0336) true $$$$ -ISIS- 11270914432D 15 17 0 0 0 0 0 0 0 0999 V2000 1.8667 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -0.0250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -0.6292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 0.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 1.7208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 1.9083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8208 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 5 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 10 1 0 0 0 0 9 4 1 0 0 0 0 10 7 2 0 0 0 0 11 3 1 0 0 0 0 12 6 1 0 0 0 0 13 9 1 0 0 0 0 14 11 1 0 0 0 0 15 14 1 0 0 0 0 4 3 2 0 0 0 0 6 8 2 0 0 0 0 14 13 1 0 0 0 0 M END > (S0337) S0337 > (S0337) 4-Chloro-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine > (S0337) 137438-23-4 > (S0337) HA; HC; PM > (S0337) [1]Benzothieno[2,3-d]pyrimidine, 4-chloro-5,6,7,8-tetrahydro-7-methyl- > (S0337) true $$$$ -ISIS- 11270914432D 11 12 0 0 0 0 0 0 0 0999 V2000 2.6042 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 -0.5042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 2.0833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6500 -0.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 1 1 0 0 0 0 7 6 3 0 0 0 0 8 2 1 0 0 0 0 9 3 1 0 0 0 0 10 5 1 0 0 0 0 11 9 1 0 0 0 0 4 5 1 0 0 0 0 10 11 1 0 0 0 0 M END > (S0338) S0338 > (S0338) 2-Amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile > (S0338) 70291-62-2 > (S0338) AC; AM; HC > (S0338) 4H-Cyclopenta[b]thiophene-3-carbonitrile, 2-amino-5,6-dihydro- > (S0338) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 2.9042 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 -3.1292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -3.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -2.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -2.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -0.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5667 -3.5542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 1.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9125 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9125 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 8 2 0 0 0 0 12 9 2 0 0 0 0 13 9 1 0 0 0 0 14 7 1 0 0 0 0 15 16 1 0 0 0 0 16 13 2 0 0 0 0 17 12 1 0 0 0 0 18 19 1 0 0 0 0 19 8 1 0 0 0 0 20 15 1 0 0 0 0 21 14 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 4 5 1 0 0 0 0 17 15 2 0 0 0 0 M END > (S0339) S0339 > (S0339) Ethyl 2-[(2-chloroacetyl)amino]-4-(4-methoxyphenyl)-3-thiophenecarboxylate > (S0339) 356568-71-3 > (S0339) AM; HA; HC > (S0339) 3-Thiophenecarboxylic acid, 2-[(2-chloroacetyl)amino]-4-(4-methoxyphenyl)-, ethyl ester > (S0339) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 2.1750 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -0.2042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 0.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 2.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 0.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 2.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9833 2.4208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 2.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 3.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 8 2 0 0 0 0 12 9 2 0 0 0 0 13 9 1 0 0 0 0 14 7 1 0 0 0 0 15 18 1 0 0 0 0 16 5 1 0 0 0 0 17 12 1 0 0 0 0 18 13 2 0 0 0 0 19 15 1 0 0 0 0 20 21 1 0 0 0 0 21 8 1 0 0 0 0 22 14 1 0 0 0 0 23 22 1 0 0 0 0 5 3 2 0 0 0 0 17 15 2 0 0 0 0 M END > (S0340) S0340 > (S0340) Ethyl 2-[(2-chloroacetyl)amino]-4-(4-chlorophenyl)-5-methyl-3-thiophenecarboxylate > (S0340) none > (S0340) AC; AM; HA; HC > (S0340) 3-Thiophenecarboxylic acid, 2-[(2-chloroacetyl)amino]-4-(4-chlorophenyl)-5-methyl-, ethyl ester > (S0340) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 2.8167 1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 0.2000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 0.8708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 2.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 2.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1375 3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 9 1 0 0 0 0 13 10 1 0 0 0 0 14 13 1 0 0 0 0 15 12 1 0 0 0 0 3 5 1 0 0 0 0 14 11 1 0 0 0 0 M END > (S0341) S0341 > (S0341) Ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate > (S0341) 4506-71-2 > (S0341) AC; AM; HC > (S0341) 1-Benzothiophene-3-carboxylic acid, 2-amino-4,5,6,7-tetrahydro-, ethyl ester > (S0341) true $$$$ -ISIS- 11270914432D 24 25 0 0 0 0 0 0 0 0999 V2000 2.1417 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 0.1708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.9708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 2.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8042 0.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 2.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -1.8667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 2.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 3.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1833 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 3.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 8 1 0 0 0 0 12 8 2 0 0 0 0 13 9 1 0 0 0 0 14 9 2 0 0 0 0 15 7 1 0 0 0 0 16 17 2 0 0 0 0 17 14 1 0 0 0 0 18 13 2 0 0 0 0 19 21 1 0 0 0 0 20 16 1 0 0 0 0 21 11 1 0 0 0 0 22 15 1 0 0 0 0 23 20 1 0 0 0 0 24 22 1 0 0 0 0 4 5 1 0 0 0 0 16 18 1 0 0 0 0 M END > (S0343) S0343 > (S0343) Ethyl 2-[(3-chloropropanoyl)amino]-4-(4-methoxyphenyl)-3-thiophenecarboxylate > (S0343) 356568-71-3 > (S0343) AC; AM; HA; HC > (S0343) 3-Thiophenecarboxylic acid, 2-[(3-chloro-1-oxopropyl)amino]-4-(4-methoxyphenyl)-, ethyl ester > (S0343) true $$$$ -ISIS- 11270914432D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2417 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9375 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 -0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -0.2125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 0.5875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 2.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 -1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 0.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 2.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 -0.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 3.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7583 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 4 1 0 0 0 0 9 6 1 0 0 0 0 10 7 2 0 0 0 0 11 8 2 0 0 0 0 12 9 2 0 0 0 0 13 3 1 0 0 0 0 14 7 1 0 0 0 0 15 8 1 0 0 0 0 16 17 1 0 0 0 0 17 9 1 0 0 0 0 18 14 1 0 0 0 0 19 15 1 0 0 0 0 20 18 1 0 0 0 0 21 19 1 0 0 0 0 4 3 2 0 0 0 0 M END > (S0344) S0344 > (S0344) Diethyl 5-[(2-chloroacetyl)amino]-3-methyl-2,4-thiophenedicarboxylate > (S0344) 146381-87-5 > (S0344) AC; AM; HA; HC > (S0344) 2,4-Thiophenedicarboxylic acid, 5-[(2-chloroacetyl)amino]-3-methyl-, diethyl ester > (S0344) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 2.6667 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 0.7833 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 2.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 0.1208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 1.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 3.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 3.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 4.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 3 1 0 0 0 0 10 6 1 0 0 0 0 11 7 2 0 0 0 0 12 7 1 0 0 0 0 13 10 1 0 0 0 0 14 13 1 0 0 0 0 15 12 2 0 0 0 0 16 11 1 0 0 0 0 17 15 1 0 0 0 0 5 4 1 0 0 0 0 17 16 2 0 0 0 0 M END > (S0345) S0345 > (S0345) Ethyl 2-amino-4-phenyl-3-thiophenecarboxylate > (S0345) 4815-36-5 > (S0345) AC; AM; HC > (S0345) 3-Thiophenecarboxylic acid, 2-amino-4-phenyl-, ethyl ester > (S0345) true $$$$ -ISIS- 11270914432D 17 17 0 0 0 0 0 0 0 0999 V2000 1.5500 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -2.4292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 -3.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 -3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -0.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 -4.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3125 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 -4.6875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -3.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9792 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 8 2 0 0 0 0 11 7 1 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 15 1 0 0 0 0 15 8 1 0 0 0 0 16 11 1 0 0 0 0 17 16 1 0 0 0 0 5 4 2 0 0 0 0 M END > (S0346) S0346 > (S0346) Ethyl 2-[(2-chloroacetyl)amino]-4,5-dimethyl-3-thiophenecarboxylate > (S0346) 60442-34-4 > (S0346) AC; AM; HA; HC > (S0346) 3-Thiophenecarboxylic acid, 2-[(2-chloroacetyl)amino]-4,5-dimethyl-, ethyl ester > (S0346) true $$$$ -ISIS- 11270914432D 19 21 0 0 0 0 0 0 0 0999 V2000 0.5792 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 0.8833 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.3042 -0.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 -0.1917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 2.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 -0.3417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 6 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 8 2 0 0 0 0 10 3 1 0 0 0 0 11 6 2 0 0 0 0 12 5 1 0 0 0 0 13 8 1 0 0 0 0 14 9 1 0 0 0 0 15 10 2 0 0 0 0 16 10 1 0 0 0 0 17 16 2 0 0 0 0 18 15 1 0 0 0 0 19 17 1 0 0 0 0 7 9 1 0 0 0 0 5 4 2 0 0 0 0 19 18 2 0 0 0 0 M END > (S0347) S0347 > (S0347) 5,6-Dimethyl-3-phenyl-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one > (S0347) 59898-64-5 > (S0347) HC; SH > (S0347) Thieno[2,3-d]pyrimidin-4(1H)-one, 2,3-dihydro-5,6-dimethyl-3-phenyl-2-thioxo- > (S0347) true $$$$ -ISIS- 11270914432D 16 18 0 0 0 0 0 0 0 0999 V2000 1.7542 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4875 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -2.1667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -2.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -1.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 0.1458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 6 2 0 0 0 0 9 8 1 0 0 0 0 10 2 1 0 0 0 0 11 6 1 0 0 0 0 12 10 1 0 0 0 0 13 10 2 0 0 0 0 14 13 1 0 0 0 0 15 12 2 0 0 0 0 16 14 2 0 0 0 0 5 3 1 0 0 0 0 9 7 2 0 0 0 0 16 15 1 0 0 0 0 M END > (S0348) S0348 > (S0348) 4-Chloro-5-phenylthieno[2,3-d]pyrimidine > (S0348) 182198-35-2 > (S0348) HA; HC; PM > (S0348) Thieno[2,3-d]pyrimidine, 4-chloro-5-phenyl- > (S0348) true $$$$ -ISIS- 11270914432D 16 18 0 0 0 0 0 0 0 0999 V2000 1.7042 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 0.2625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -0.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 0.6083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 2.0083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4875 2.1958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3542 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 2.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 2 1 0 0 0 0 8 5 2 0 0 0 0 9 8 1 0 0 0 0 10 4 1 0 0 0 0 11 3 1 0 0 0 0 12 5 1 0 0 0 0 13 10 1 0 0 0 0 14 13 1 0 0 0 0 15 9 1 0 0 0 0 16 14 1 0 0 0 0 6 3 1 0 0 0 0 9 7 2 0 0 0 0 11 14 1 0 0 0 0 M END > (S0349) S0349 > (S0349) 4-Chloro-2,7-dimethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine > (S0349) none > (S0349) HA; HC; PM > (S0349) [1]Benzothieno[2,3-d]pyrimidine, 4-chloro-5,6,7,8-tetrahydro-2,7-dimethyl- > (S0349) true $$$$ -ISIS- 11270914432D 15 17 0 0 0 0 0 0 0 0999 V2000 1.2917 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 0.3500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 -0.2542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 0.6958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5583 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 2.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 2.2833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4083 2.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 9 1 0 0 0 0 9 6 2 0 0 0 0 10 3 1 0 0 0 0 11 4 1 0 0 0 0 12 7 2 0 0 0 0 13 10 1 0 0 0 0 14 11 1 0 0 0 0 15 14 1 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 14 13 1 0 0 0 0 M END > (S0350) S0350 > (S0350) 7-Methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one > (S0350) 95211-71-5 > (S0350) HC > (S0350) [1]Benzothieno[2,3-d]pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-7-methyl- > (S0350) true $$$$ -ISIS- 11270914432D 22 25 0 0 0 0 0 0 0 0999 V2000 3.3000 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -1.4542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6000 -2.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 -1.8000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4500 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3500 -0.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -2.8500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.1333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0042 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8042 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5042 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0542 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 6 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 7 2 0 0 0 0 9 2 1 0 0 0 0 10 7 1 0 0 0 0 11 3 1 0 0 0 0 12 6 2 0 0 0 0 13 8 1 0 0 0 0 14 5 1 0 0 0 0 15 10 1 0 0 0 0 16 15 1 0 0 0 0 17 11 1 0 0 0 0 18 11 2 0 0 0 0 19 16 1 0 0 0 0 20 18 1 0 0 0 0 21 17 2 0 0 0 0 22 20 2 0 0 0 0 9 8 1 0 0 0 0 5 4 2 0 0 0 0 16 13 1 0 0 0 0 22 21 1 0 0 0 0 M END > (S0351) S0351 > (S0351) 7-Methyl-3-phenyl-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one > (S0351) 299919-85-0 > (S0351) HC; SH > (S0351) [1]Benzothieno[2,3-d]pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-2-mercapto-7-methyl-3-phenyl- > (S0351) true $$$$ -ISIS- 11270914432D 19 21 0 0 0 0 0 0 0 0999 V2000 3.3000 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -2.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -1.4542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.4000 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 -1.8000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3500 -0.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8042 -2.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4500 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8167 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.1333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3500 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 8 7 2 0 0 0 0 9 2 1 0 0 0 0 10 7 1 0 0 0 0 11 4 2 0 0 0 0 12 8 1 0 0 0 0 13 6 1 0 0 0 0 14 5 1 0 0 0 0 15 14 1 0 0 0 0 16 15 2 0 0 0 0 17 10 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 9 8 1 0 0 0 0 6 3 2 0 0 0 0 18 12 1 0 0 0 0 M END > (S0352) S0352 > (S0352) 3-Allyl-7-methyl-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one > (S0352) 307512-22-7 > (S0352) HC; SH > (S0352) [1]Benzothieno[2,3-d]pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-2-mercapto-7-methyl-3-(2-propenyl)- > (S0352) true $$$$ -ISIS- 11270914432D 14 15 0 0 0 0 0 0 0 0999 V2000 3.3000 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 -1.8000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -2.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3500 -0.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -1.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.1333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3500 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 2 1 0 0 0 0 10 6 2 0 0 0 0 11 6 1 0 0 0 0 12 7 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 5 4 1 0 0 0 0 8 13 1 0 0 0 0 M END > (S0353) S0353 > (S0353) 2-Amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide > (S0353) 95211-68-0 > (S0353) AC; AM; HC > (S0353) 1-Benzothiophene-3-carboxamide, 2-amino-4,5,6,7-tetrahydro-6-methyl- > (S0353) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 2.3167 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 -1.8000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -2.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 0.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -3.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -1.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 0.1333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5542 -4.1500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 -3.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 3 1 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 7 2 0 0 0 0 12 9 2 0 0 0 0 13 7 1 0 0 0 0 14 8 1 0 0 0 0 15 10 1 0 0 0 0 16 17 1 0 0 0 0 17 9 1 0 0 0 0 18 13 1 0 0 0 0 19 15 1 0 0 0 0 20 18 1 0 0 0 0 3 4 2 0 0 0 0 15 14 1 0 0 0 0 M END > (S0354) S0354 > (S0354) Ethyl 2-[(2-chloroacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate > (S0354) 76981-87-8 > (S0354) AC > (S0354) 1-Benzothiophene-3-carboxylic acid, 2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-6-methyl-, ethyl ester > (S0354) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 0.6542 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 0.4833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 2.1708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 2.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7208 2.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 2.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6500 -0.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 2.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -1.6792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 2.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 1 1 0 0 0 0 9 7 1 0 0 0 0 10 6 1 0 0 0 0 11 7 2 0 0 0 0 12 9 1 0 0 0 0 13 8 2 0 0 0 0 14 11 1 0 0 0 0 15 10 2 0 0 0 0 16 8 1 0 0 0 0 17 18 1 0 0 0 0 18 10 1 0 0 0 0 19 16 1 0 0 0 0 20 19 1 0 0 0 0 4 5 1 0 0 0 0 12 14 2 0 0 0 0 M END > (S0355) S0355 > (S0355) Ethyl 2-[(2-chloroacetyl)amino]-4-(2-thienyl)-3-thiophenecarboxylate > (S0355) 315676-33-6 > (S0355) AC; AM; HA; HC > (S0355) 3-Thiophenecarboxylic acid, 2-[(2-chloroacetyl)amino]-(2-thienyl)-, ethyl ester > (S0355) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 0.6542 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 0.2458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 0.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1375 2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4833 2.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 2.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -0.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 2.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -1.6917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 2.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 2.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 1 1 0 0 0 0 9 6 1 0 0 0 0 10 7 1 0 0 0 0 11 7 2 0 0 0 0 12 8 2 0 0 0 0 13 10 1 0 0 0 0 14 11 1 0 0 0 0 15 9 2 0 0 0 0 16 8 1 0 0 0 0 17 18 1 0 0 0 0 18 9 1 0 0 0 0 19 16 1 0 0 0 0 20 19 1 0 0 0 0 4 5 1 0 0 0 0 13 14 2 0 0 0 0 M END > (S0356) S0356 > (S0356) Ethyl 2-[(2-chloroacetyl)amino]-4-(2-furyl)-3-thiophenecarboxylate > (S0356) 356568-72-4 > (S0356) AC; AM; HA; HC; FU > (S0356) 3-Thiophenecarboxylic acid, 2-[(2-chloroacetyl)amino]-4-(2-furanyl)-, ethyl ester > (S0356) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.3458 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5958 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -0.9167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 1.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 0.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4708 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5958 2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4125 2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 9 1 0 0 0 0 13 10 1 0 0 0 0 14 11 1 0 0 0 0 15 12 1 0 0 0 0 16 13 1 0 0 0 0 3 5 1 0 0 0 0 16 14 1 0 0 0 0 M END > (S0357) S0357 > (S0357) Ethyl 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate > (S0357) 40106-13-6 > (S0357) AC; AM; HC > (S0357) 4H-Cyclohepta[b]thiophene-3-carboxylic acid, 2-amino-5,6,7,8-tetrahydro-, ethyl ester > (S0357) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 2.5667 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -1.8375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 -2.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 -1.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -1.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5875 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 8 2 0 0 0 0 11 7 1 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 15 1 0 0 0 0 15 8 1 0 0 0 0 16 11 1 0 0 0 0 17 12 1 0 0 0 0 18 13 1 0 0 0 0 19 16 1 0 0 0 0 20 18 1 0 0 0 0 4 5 2 0 0 0 0 20 17 1 0 0 0 0 M END > (S0358) S0358 > (S0358) Ethyl 2-[(2-chloroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate > (S0358) 76981-88-9 > (S0358) AC; AM; HA; HC > (S0358) 4H-Cyclohepta[b]thiophene-3-carboxylic acid, 2-[(2-chloroacetyl)amino]-5,6,7,8-tetrahydro-, ethyl ester > (S0358) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 0.8375 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 0.8833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 2.3000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 3.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 1.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 3.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 3.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9875 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1375 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 -1.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 2 2 0 0 0 0 6 1 2 0 0 0 0 7 4 1 0 0 0 0 8 5 1 0 0 0 0 9 3 1 0 0 0 0 10 13 1 0 0 0 0 11 9 2 0 0 0 0 12 9 1 0 0 0 0 13 12 2 0 0 0 0 14 11 1 0 0 0 0 15 10 1 0 0 0 0 7 8 2 0 0 0 0 10 14 2 0 0 0 0 M END > (S0359) S0359 > (S0359) N-(4-Hydroxyphenyl)-2-thiophenecarboxamide > (S0359) 98902-53-5 > (S0359) AC; AM; HC > (S0359) 2-Thiophenecarboxamide, N-(4-hydroxyphenyl)- > (S0359) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 2.2375 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -2.4167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -1.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -1.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 0.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 -4.4167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 8 1 0 0 0 0 11 8 2 0 0 0 0 12 7 1 0 0 0 0 13 4 1 0 0 0 0 14 5 1 0 0 0 0 15 16 1 0 0 0 0 16 10 1 0 0 0 0 17 12 1 0 0 0 0 18 13 1 0 0 0 0 19 14 1 0 0 0 0 20 17 1 0 0 0 0 21 19 1 0 0 0 0 4 5 2 0 0 0 0 21 18 1 0 0 0 0 M END > (S0360) S0360 > (S0360) Ethyl 2-[(3-chloropropanoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate > (S0360) 314244-45-6 > (S0360) AC; AM; HA; HC > (S0360) 4H-Cyclohepta[b]thiophene-3-carboxylic acid, 2-[(3-chloro-1-oxopropyl)amino]-5,6,7,8-tetrahydro-, ethyl ester > (S0360) true $$$$ -ISIS- 11270914432D 15 17 0 0 0 0 0 0 0 0999 V2000 2.2375 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -2.3542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -1.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 9 1 0 0 0 0 9 7 2 0 0 0 0 10 6 1 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 14 1 0 0 0 0 4 5 2 0 0 0 0 6 8 2 0 0 0 0 13 15 1 0 0 0 0 M END > (S0361) S0361 > (S0361) 4-Chloro-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidine > (S0361) 40106-58-9 > (S0361) HA; HC; PM > (S0361) 5H-Cyclohepta[4,5]thieno[2,3-d]pyrimidine, 4-chloro-6,7,8,9-tetrahydro- > (S0361) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 2.2875 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 -2.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 -1.3875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.3875 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 -1.7292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6292 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 0.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9375 -2.7875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7375 -0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5375 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6292 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 8 2 0 0 0 0 10 4 2 0 0 0 0 11 6 1 0 0 0 0 12 5 1 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 15 8 1 0 0 0 0 16 9 1 0 0 0 0 7 9 1 0 0 0 0 6 3 2 0 0 0 0 M END > (S0362) S0362 > (S0362) 3-Allyl-5,6-dimethyl-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one > (S0362) 51486-16-9 > (S0362) HC; SH > (S0362) Thieno[2,3-d]pyrimidin-4(1H)-one, 2,3-dihydro-5,6-dimethyl-3-(2-propenyl)-2-thioxo- > (S0362) true $$$$ -ISIS- 12091012012D 16 18 0 0 0 0 0 0 0 0999 V2000 2.8000 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 -1.9042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 -2.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -1.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 -0.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 0.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 9 1 0 0 0 0 9 7 2 0 0 0 0 10 6 1 0 0 0 0 11 10 1 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 15 1 0 0 0 0 4 5 2 0 0 0 0 6 8 2 0 0 0 0 14 16 1 0 0 0 0 M END > (S0363) S0363 > (S0363) 4-Hydrazino-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidine > (S0363) 40106-59-0 > (S0363) HC > (S0363) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 1.1542 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 -0.0667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5250 0.7333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 2.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 0.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 2.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -1.3542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 3.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 8 2 0 0 0 0 12 7 1 0 0 0 0 13 14 1 0 0 0 0 14 8 1 0 0 0 0 15 9 1 0 0 0 0 16 9 2 0 0 0 0 17 12 1 0 0 0 0 18 16 1 0 0 0 0 19 15 2 0 0 0 0 20 18 2 0 0 0 0 4 5 1 0 0 0 0 20 19 1 0 0 0 0 M END > (S0364) S0364 > (S0364) Methyl 2-[(2-chloroacetyl)amino]-4-phenyl-3-thiophenecarboxylate > (S0364) none > (S0364) AC; AM; HA; HC > (S0364) 3-Thiophenecarboxylic acid, 2-[(2-chloroacetyl)amino]-4-phenyl-, methyl ester > (S0364) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 1.8667 0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 -0.8667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 0.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 1.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 -0.0667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 1.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6708 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 2.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 2 0 0 0 0 5 2 2 0 0 0 0 6 4 1 0 0 0 0 7 3 1 0 0 0 0 8 1 1 0 0 0 0 9 3 2 0 0 0 0 10 7 1 0 0 0 0 11 9 1 0 0 0 0 12 8 2 0 0 0 0 13 4 1 0 0 0 0 14 8 1 0 0 0 0 15 10 1 0 0 0 0 16 14 1 0 0 0 0 17 16 1 0 0 0 0 6 5 1 0 0 0 0 10 11 2 0 0 0 0 M END > (S0365) S0365 > (S0365) Ethyl 2-amino-4-(5-methyl-2-furyl)-3-thiophenecarboxylate > (S0365) none > (S0365) AC; AM; HC; FU > (S0365) 3-Thiophenecarboxylic acid, 2-amino-4-(5-methyl-2-furanyl)-, ethyl ester > (S0365) true $$$$ -ISIS- 11270914432D 14 16 0 0 0 0 0 0 0 0999 V2000 3.4000 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -1.5375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -0.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 0.6208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 1.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 9 1 0 0 0 0 9 7 2 0 0 0 0 10 6 1 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 5 4 2 0 0 0 0 6 8 2 0 0 0 0 14 13 1 0 0 0 0 M END > (S0366) S0366 > (S0366) 4-Chloro-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine > (S0366) 40493-18-3 > (S0366) HA; HC; PM > (S0366) [1]Benzothieno[2,3-d]pyrimidine, 4-chloro-5,6,7,8-tetrahydro- > (S0366) true $$$$ -ISIS- 11270914432D 12 13 0 0 0 0 0 0 0 0999 V2000 4.1875 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -2.1500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.2542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 0.1333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 0.5833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 9 1 0 0 0 0 9 7 2 0 0 0 0 10 6 1 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 5 4 2 0 0 0 0 6 8 2 0 0 0 0 M END > (S0367) S0367 > (S0367) 4-Chloro-5,6-dimethylthieno[2,3-d]pyrimidine > (S0367) 108831-68-1 > (S0367) HA; HC; PM > (S0367) Thieno[2,3-d]pyrimidine, 4-chloro-5,6-dimethyl- > (S0367) true $$$$ -ISIS- 11270914432D 14 16 0 0 0 0 0 0 0 0999 V2000 3.4292 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -1.3167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -0.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9375 0.9708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 1.4208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 -1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6875 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 9 1 0 0 0 0 9 7 2 0 0 0 0 10 6 1 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 4 5 2 0 0 0 0 6 8 2 0 0 0 0 14 13 1 0 0 0 0 M END > (S0368) S0368 > (S0368) 5,6,7,8-Tetrahydro[1]benzothieno[2,3-d]pyrimidine-4(3H)-thione > (S0368) 40277-39-2 > (S0368) HC; SH; PM > (S0368) [1]Benzothieno[2,3-d]pyrimidine-4(3H)-thione, 5,6,7,8-tetrahydro- > (S0368) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 1.5500 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 0.4833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 2.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 1.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 2.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 2 1 0 0 0 0 9 6 2 0 0 0 0 10 6 1 0 0 0 0 11 5 1 0 0 0 0 12 7 2 0 0 0 0 13 7 1 0 0 0 0 14 10 1 0 0 0 0 15 13 2 0 0 0 0 16 12 1 0 0 0 0 17 15 1 0 0 0 0 4 5 1 0 0 0 0 17 16 2 0 0 0 0 M END > (S0369) S0369 > (S0369) Methyl 2-amino-5-methyl-4-phenyl-3-thiophenecarboxylate > (S0369) 350988-88-4 > (S0369) AC; AM; HC > (S0369) 3-Thiophenecarboxylic acid, 2-amino-5-methyl-4-phenyl-, methyl ester > (S0369) true $$$$ -ISIS- 11270914432D 13 14 0 0 0 0 0 0 0 0999 V2000 3.2667 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 -2.3000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -1.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 0.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -0.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5875 0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 10 1 0 0 0 0 13 9 1 0 0 0 0 3 5 1 0 0 0 0 11 12 1 0 0 0 0 M END > (S0370) S0370 > (S0370) Methyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate > (S0370) 184174-80-9 > (S0370) AC; AM; HC > (S0370) 4H-Cyclopenta[b]thiophene-3-carboxylic acid, 2-amino-5,6-dihydro-, methyl ester > (S0370) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 3.5042 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -1.6000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -0.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 1.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6500 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 0.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -3.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 8 1 0 0 0 0 11 8 2 0 0 0 0 12 7 1 0 0 0 0 13 4 1 0 0 0 0 14 5 1 0 0 0 0 15 16 1 0 0 0 0 16 10 1 0 0 0 0 17 12 1 0 0 0 0 18 13 1 0 0 0 0 19 14 1 0 0 0 0 20 17 1 0 0 0 0 4 5 2 0 0 0 0 19 18 1 0 0 0 0 M END > (S0371) S0371 > (S0371) Ethyl 2-[(3-chloropropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate > (S0371) 60442-45-7 > (S0371) AC; AM; HA; HC > (S0371) 1-Benzothiophene-3-carboxylic acid, 2-[(3-chloro-1-oxopropyl)amino]-4,5,6,7-tetrahydro-, ethyl ester > (S0371) true $$$$ -ISIS- 11270914432D 25 26 0 0 0 0 0 0 0 0999 V2000 2.1292 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 -0.2125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4625 -0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 0.5875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 2.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 0.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 2.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 0.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 2.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6625 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4875 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1958 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 3.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 8 2 0 0 0 0 10 6 1 0 0 0 0 11 9 1 0 0 0 0 12 16 1 0 0 0 0 13 8 1 0 0 0 0 14 7 2 0 0 0 0 15 10 2 0 0 0 0 16 13 2 0 0 0 0 17 7 1 0 0 0 0 18 11 1 0 0 0 0 19 12 1 0 0 0 0 20 21 1 0 0 0 0 21 10 1 0 0 0 0 22 17 1 0 0 0 0 23 18 1 0 0 0 0 24 19 1 0 0 0 0 25 22 1 0 0 0 0 4 5 1 0 0 0 0 11 12 2 0 0 0 0 M END > (S0372) S0372 > (S0372) Ethyl 2-[(2-chloroacetyl)amino]-4-(3,4-dimethoxyphenyl)-3-thiophenecarboxylate > (S0372) 304863-82-9 > (S0372) AC; AM; HA; HC > (S0372) 3-Thiophenecarboxylic acid, 2-[(2-chloroacetyl)amino]-4-(3,4-dimethoxyphenyl)-, ethyl ester > (S0372) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 1.2750 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 -0.5250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 0.1583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 2.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 1.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 1.5625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7833 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 7 3 0 0 0 0 9 6 1 0 0 0 0 10 9 2 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 13 14 1 0 0 0 0 14 9 1 0 0 0 0 15 11 1 0 0 0 0 16 12 1 0 0 0 0 17 16 1 0 0 0 0 4 5 2 0 0 0 0 17 15 1 0 0 0 0 M END > (S0373) S0373 > (S0373) 2-Chloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide > (S0373) 315684-12-9 > (S0373) AC; AM; HA; HC > (S0373) Acetamide, 2-chloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)- > (S0373) true $$$$ -ISIS- 11270914432D 13 13 0 0 0 0 0 0 0 0999 V2000 0.5917 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 -0.3500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2000 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 1.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 0.2583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 2.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 1.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 9 1 0 0 0 0 13 12 1 0 0 0 0 3 5 1 0 0 0 0 M END > (S0374) S0374 > (S0374) Ethyl 2-amino-4,5-dimethyl-3-thiophenecarboxylate > (S0374) 4815-24-1 > (S0374) AC; AM; HC > (S0374) 3-Thiophenecarboxylic acid, 2-amino-4,5-dimethyl-, ethyl ester > (S0374) true $$$$ -ISIS- 11270914432D 17 19 0 0 0 0 0 0 0 0999 V2000 2.8625 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -2.1917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -2.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 -1.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 0.1208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3125 1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 6 2 0 0 0 0 9 2 1 0 0 0 0 10 8 1 0 0 0 0 11 6 1 0 0 0 0 12 9 1 0 0 0 0 13 9 2 0 0 0 0 14 13 1 0 0 0 0 15 12 2 0 0 0 0 16 14 2 0 0 0 0 17 16 1 0 0 0 0 5 3 1 0 0 0 0 10 7 2 0 0 0 0 16 15 1 0 0 0 0 M END > (S0375) S0375 > (S0375) 5-(4-Methylphenyl)thieno[2,3-d]pyrimidine-4(3H)-thione > (S0375) 307512-34-1 > (S0375) HC; SH; PM > (S0375) Thieno[2,3-d]pyrimidine-4(3H)-thione, 5-(4-methylphenyl)- > (S0375) true $$$$ -ISIS- 11270914432D 12 13 0 0 0 0 0 0 0 0999 V2000 2.9167 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -1.1292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6375 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -1.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -0.0417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 1.2083 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 9 1 0 0 0 0 9 7 2 0 0 0 0 10 6 1 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 5 4 2 0 0 0 0 6 8 2 0 0 0 0 M END > (S0376) S0376 > (S0376) 5,6-Dimethylthieno[2,3-d]pyrimidine-4(3H)-thione > (S0376) 307512-33-0 > (S0376) HC; SH; PM > (S0376) Thieno[2,3-d]pyrimidine-4(3H)-thione, 5,6-dimethyl- > (S0376) true $$$$ -ISIS- 11270914432D 18 20 0 0 0 0 0 0 0 0999 V2000 2.9250 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 -1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -2.2042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 -2.3542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -1.1125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 0.1333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 2.2833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 10 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 6 1 0 0 0 0 12 9 2 0 0 0 0 13 9 1 0 0 0 0 14 16 1 0 0 0 0 15 4 1 0 0 0 0 16 13 2 0 0 0 0 17 12 1 0 0 0 0 18 14 1 0 0 0 0 4 3 2 0 0 0 0 8 6 2 0 0 0 0 14 17 2 0 0 0 0 M END > (S0377) S0377 > (S0377) 5-(4-Chlorophenyl)-6-methylthieno[2,3-d]pyrimidine-4(3H)-thione > (S0377) 500198-74-3 > (S0377) HA; HC; SH; PM > (S0377) Thieno[2,3-d]pyrimidine-4(3H)-thione, 5-(4-chlorophenyl)-6-methyl- > (S0377) true $$$$ -ISIS- 11270914432D 23 26 0 0 0 0 0 0 0 0999 V2000 0.3042 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 0.4083 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.3042 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 -0.8292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4875 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4875 -0.6792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -0.8292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5375 1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4375 2.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 3.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 7 2 0 0 0 0 10 2 1 0 0 0 0 11 6 2 0 0 0 0 12 5 1 0 0 0 0 13 7 1 0 0 0 0 14 10 1 0 0 0 0 15 10 2 0 0 0 0 16 13 2 0 0 0 0 17 13 1 0 0 0 0 18 15 1 0 0 0 0 19 16 1 0 0 0 0 20 17 2 0 0 0 0 21 14 2 0 0 0 0 22 18 2 0 0 0 0 23 20 1 0 0 0 0 8 9 1 0 0 0 0 5 4 2 0 0 0 0 23 19 2 0 0 0 0 22 21 1 0 0 0 0 M END > (S0378) S0378 > (S0378) 3,5-Diphenyl-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one > (S0378) 142465-09-6 > (S0378) HC; SH > (S0378) Thieno[2,3-d]pyrimidin-4(1H)-one, 2,3-dihydro-3,5-diphenyl-2-thioxo- > (S0378) true $$$$ -ISIS- 07201111452D 22 24 0 0 0 0 0 0 0 0999 V2000 2.3667 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0875 -3.2667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0875 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.0292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.8000 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 -3.1167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0875 -0.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 -3.2667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2167 -0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2458 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 7 2 0 0 0 0 10 7 1 0 0 0 0 11 4 2 0 0 0 0 12 6 1 0 0 0 0 13 5 1 0 0 0 0 14 13 1 0 0 0 0 15 10 2 0 0 0 0 16 10 1 0 0 0 0 17 14 2 0 0 0 0 18 19 1 0 0 0 0 19 16 2 0 0 0 0 20 15 1 0 0 0 0 21 18 1 0 0 0 0 22 21 1 0 0 0 0 8 9 1 0 0 0 0 6 3 2 0 0 0 0 18 20 2 0 0 0 0 M END > (S0380) S0380 > (S0380) 3-Allyl-5-(4-methoxyphenyl)-2-sulfanylthieno[2,3-d]pyrimidin-4(3H)-one > (S0380) 307512-27-2 > (S0380) HC; SH > (S0380) true $$$$ -ISIS- 11270914432D 12 13 0 0 0 0 0 0 0 0999 V2000 0.4417 0.7833 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.2667 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 1.5708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 2.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 1.5708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 0.1125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 6 2 0 0 0 0 10 9 1 0 0 0 0 11 8 2 0 0 0 0 12 10 2 0 0 0 0 4 3 1 0 0 0 0 12 11 1 0 0 0 0 M END > (S0381) S0381 > (S0381) 1-phenyl-1H-tetrazole-5-thiol > (S0381) 86-93-1 > (S0381) HC; SH; T > (S0381) 1H-tetrazole, 1-phenyl-5-thiol > (S0381) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 3.5042 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -1.6000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -0.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 1.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6500 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 0.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -2.8875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 8 2 0 0 0 0 11 7 1 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 15 1 0 0 0 0 15 8 1 0 0 0 0 16 11 1 0 0 0 0 17 12 1 0 0 0 0 18 13 1 0 0 0 0 19 16 1 0 0 0 0 5 4 2 0 0 0 0 17 18 1 0 0 0 0 M END > (S0382) S0382 > (S0382) Ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate > (S0382) 60442-41-3 > (S0382) AC; AM; HA; HC > (S0382) 1-Benzothiophene-3-carboxylic acid, 2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-, ethyl ester > (S0382) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 0.6042 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 -0.8792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -0.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 1.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 1.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 1.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9125 1.2083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9250 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 2.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 8 1 0 0 0 0 11 8 2 0 0 0 0 12 7 1 0 0 0 0 13 4 1 0 0 0 0 14 5 1 0 0 0 0 15 16 1 0 0 0 0 16 10 1 0 0 0 0 17 14 1 0 0 0 0 18 12 1 0 0 0 0 5 4 2 0 0 0 0 13 17 1 0 0 0 0 M END > (S0383) S0383 > (S0383) Methyl 2-[(3-chloropropanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate > (S0383) 551910-46-4 > (S0383) AC; AM; HA; HC > (S0383) 4H-Cyclopenta[b]thiophene-3-carboxylic acid, 2-[(3-chloro-1-oxopropyl)amino]-5,6-dihydro-, methyl ester > (S0383) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 2.8042 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 -2.6542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 -1.9917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 0.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 -0.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 -0.5667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 7 3 0 0 0 0 9 6 1 0 0 0 0 10 9 2 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 13 14 1 0 0 0 0 14 9 1 0 0 0 0 15 12 1 0 0 0 0 5 4 2 0 0 0 0 11 15 1 0 0 0 0 M END > (S0384) S0384 > (S0384) 2-Chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide > (S0384) 304685-87-8 > (S0384) AC; AM; HA; HC > (S0384) 2-Chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide > (S0384) true $$$$ -ISIS- 11270914432D 12 13 0 0 0 0 0 0 0 0999 V2000 2.7167 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 0.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 1.4833 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 0.8083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 1.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 4 2 0 0 0 0 7 1 1 0 0 0 0 8 5 2 0 0 0 0 9 6 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 11 1 0 0 0 0 5 4 1 0 0 0 0 10 9 2 0 0 0 0 M END > (S0385) S0385 > (S0385) 6-Methoxy-1,3-benzothiazol-2-ylamine > (S0385) 1747-60-0 > (S0385) AM; HC > (S0385) 2-Benzothiazolamine, 6-methoxy- > (S0385) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 1.1125 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 0.9458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 0.3333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 1.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 2.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -1.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 -1.5917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 3.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 7 3 0 0 0 0 9 6 1 0 0 0 0 10 9 1 0 0 0 0 11 9 2 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 15 1 0 0 0 0 15 10 1 0 0 0 0 16 12 1 0 0 0 0 17 13 1 0 0 0 0 5 4 2 0 0 0 0 16 17 1 0 0 0 0 M END > (S0386) S0386 > (S0386) 3-Chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide > (S0386) 58125-41-0 > (S0386) AC; AM; HA; HC > (S0386) Propanamide, 3-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)- > (S0386) true $$$$ -ISIS- 11270914432D 12 13 0 0 0 0 0 0 0 0999 V2000 2.8042 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 -0.8375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 0.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -1.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 1 1 0 0 0 0 7 6 3 0 0 0 0 8 2 1 0 0 0 0 9 3 1 0 0 0 0 10 5 1 0 0 0 0 11 9 1 0 0 0 0 12 11 1 0 0 0 0 5 4 1 0 0 0 0 10 12 1 0 0 0 0 M END > (S0387) S0387 > (S0387) 2-Amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile > (S0387) 4651-91-6 > (S0387) AC; AM; HC > (S0387) 1-Benzothiophene-3-carbonitrile, 2-amino-4,5,6,7-tetrahydro- > (S0387) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 0.6000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 1.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 1.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 1.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 2 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 6 2 0 0 0 0 11 5 1 0 0 0 0 12 4 2 0 0 0 0 13 3 1 0 0 0 0 14 12 1 0 0 0 0 15 14 1 0 0 0 0 13 14 2 0 0 0 0 11 9 2 0 0 0 0 M END > (S0388) S0388 > (S0388) 4'-Methyl[1,1'-biphenyl]-4-carbaldehyde > (S0388) 36393-42-7 > (S0388) AK; BP > (S0388) [1,1'-Biphenyl]-4-carboxaldehyde, 4'-methyl- > (S0388) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 0.4542 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 1.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 -0.5625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 2 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 4 2 0 0 0 0 12 3 1 0 0 0 0 13 6 2 0 0 0 0 14 5 1 0 0 0 0 15 9 1 0 0 0 0 12 9 2 0 0 0 0 14 10 2 0 0 0 0 M END > (S0389) S0389 > (S0389) 4'-Chloro[1,1'-biphenyl]-4-carbaldehyde > (S0389) 80565-30-6 > (S0389) AK; HA; BP > (S0389) [1,1'-Biphenyl]-4-carboxaldehyde, 4'-chloro- > (S0389) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 0.3250 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 1.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8125 -0.5625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 2 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 4 2 0 0 0 0 12 3 1 0 0 0 0 13 6 2 0 0 0 0 14 5 1 0 0 0 0 15 9 1 0 0 0 0 12 9 2 0 0 0 0 14 10 2 0 0 0 0 M END > (S0390) S0390 > (S0390) 4'-Fluoro[1,1'-biphenyl]-4-carbaldehyde > (S0390) 60992-98-5 > (S0390) AK; FL; BP > (S0390) [1,1'-Biphenyl]-4-carboxaldehyde, 4'-fluoro- > (S0390) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 0.9625 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 1.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1875 -0.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8875 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 2 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 6 2 0 0 0 0 12 5 1 0 0 0 0 13 4 2 0 0 0 0 14 3 1 0 0 0 0 15 10 1 0 0 0 0 16 15 1 0 0 0 0 14 10 2 0 0 0 0 12 9 2 0 0 0 0 M END > (S0391) S0391 > (S0391) 4'-Methoxy[1,1'-biphenyl]-4-carbaldehyde > (S0391) 52988-34-8 > (S0391) AK; BP > (S0391) [1,1'-Biphenyl]-4-carboxaldehyde, 4'-methoxy- > (S0391) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 0.4500 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 1.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 1.0833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 -0.5667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 7 1 0 0 0 0 6 1 1 0 0 0 0 7 6 2 0 0 0 0 8 4 2 0 0 0 0 9 4 1 0 0 0 0 10 12 2 0 0 0 0 11 2 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 14 5 1 0 0 0 0 15 9 2 0 0 0 0 16 8 1 0 0 0 0 2 5 2 0 0 0 0 16 13 2 0 0 0 0 M END > (S0392) S0392 > (S0392) 3',4'-Dichloro[1,1'-biphenyl]-4-carbaldehyde > (S0392) 50670-78-5 > (S0392) AK; HA; BP > (S0392) [1,1'-Biphenyl]-4-carboxaldehyde, 3',4'-dichloro- > (S0392) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 0.4417 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 1.8458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 1.0208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 2 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 3 1 0 0 0 0 9 10 1 0 0 0 0 10 5 2 0 0 0 0 11 4 1 0 0 0 0 12 8 1 0 0 0 0 13 1 1 0 0 0 0 14 13 2 0 0 0 0 15 14 1 0 0 0 0 8 15 2 0 0 0 0 11 9 2 0 0 0 0 M END > (S0393) S0393 > (S0393) 3'-Chloro[1,1'-biphenyl]-4-carbaldehyde > (S0393) 400744-49-2 > (S0393) AK; HA; BP > (S0393) [1,1'-Diphenyl]-4-carboxaldehyde, 3'-chloro- > (S0393) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 0.4500 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 2.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 -0.9667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 4 2 0 0 0 0 7 6 1 0 0 0 0 8 2 2 0 0 0 0 9 2 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 15 1 0 0 0 0 13 5 1 0 0 0 0 14 6 1 0 0 0 0 15 9 2 0 0 0 0 16 8 1 0 0 0 0 5 7 2 0 0 0 0 16 12 2 0 0 0 0 M END > (S0394) S0394 > (S0394) 3',5'-Dichloro[1,1'-biphenyl]-4-carbaldehyde > (S0394) 221018-04-8 > (S0394) AK; HA; BP > (S0394) [1,1'-Biphenyl]-4-carboxaldehyde, 3',5'-dichloro- > (S0394) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.4583 1.0125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7375 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 1.8458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1708 0.6083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 1.6083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 1.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 1 1 0 0 0 0 9 5 2 0 0 0 0 10 5 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 2 0 0 0 0 15 9 1 0 0 0 0 16 2 2 0 0 0 0 17 18 2 0 0 0 0 18 16 1 0 0 0 0 17 4 1 0 0 0 0 15 13 2 0 0 0 0 M END > (S0395) S0395 > (S0395) 3'-(Trifluoromethyl)[1,1'-biphenyl]-4-carbaldehyde > (S0395) 100036-64-4 > (S0395) AK; FL; BP > (S0395) [1,1'-Biphenyl]-4-carboxaldehyde, 3'-(trifluoromethyl)- > (S0395) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 0.6042 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1125 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 1.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1125 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 2 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 3 1 0 0 0 0 10 5 2 0 0 0 0 11 4 1 0 0 0 0 12 1 1 0 0 0 0 13 12 2 0 0 0 0 14 13 1 0 0 0 0 15 9 1 0 0 0 0 9 14 2 0 0 0 0 11 8 2 0 0 0 0 M END > (S0396) S0396 > (S0396) 3'-Methyl[1,1'-biphenyl]-4-carbaldehyde > (S0396) 400744-83-4 > (S0396) AK; BP > (S0396) [1,1'-Biphenyl]-4-carboxaldehyde, 3'-methyl- > (S0396) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 0.3417 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 1.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8083 1.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8083 1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 2 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 3 1 0 0 0 0 10 5 2 0 0 0 0 11 4 1 0 0 0 0 12 9 1 0 0 0 0 13 1 1 0 0 0 0 14 13 2 0 0 0 0 15 14 1 0 0 0 0 16 12 1 0 0 0 0 9 15 2 0 0 0 0 11 8 2 0 0 0 0 M END > (S0397) S0397 > (S0397) 3'-Methoxy[1,1'-biphenyl]-4-carbaldehyde > (S0397) 209863-09-2 > (S0397) AK; BP > (S0397) [1,1'-Biphenyl]-4-carboxaldehyde, 3'-methoxy- > (S0397) true $$$$ -ISIS- 11270914432D 13 14 0 0 0 0 0 0 0 0999 V2000 -0.1000 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 0.8000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9958 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 1.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 7 3 1 0 0 0 0 8 3 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 8 1 0 0 0 0 13 7 2 0 0 0 0 5 6 2 0 0 0 0 11 13 1 0 0 0 0 M END > (S0400) S0400 > (S0400) 4-(2-Thienyl)benzaldehyde > (S0400) 107834-03-7 > (S0400) AK; HC > (S0400) Benzaldehyde, 4-(2-thienyl)- > (S0400) true $$$$ -ISIS- 07201111452D 13 14 0 0 0 0 0 0 0 0999 V2000 -0.0875 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 -0.4542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8375 0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 1.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 1.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 5 2 0 0 0 0 7 3 1 0 0 0 0 8 3 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 8 1 0 0 0 0 13 7 2 0 0 0 0 6 2 1 0 0 0 0 11 13 1 0 0 0 0 M END > (S0401) S0401 > (S0401) 4-(3-Thienyl)benzaldehyde > (S0401) 157730-74-0 > (S0401) AK; HC > (S0401) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 -0.3000 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0083 2.1583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 -0.2917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 10 1 0 0 0 0 6 3 1 0 0 0 0 7 5 1 0 0 0 0 8 4 2 0 0 0 0 9 4 1 0 0 0 0 10 9 2 0 0 0 0 11 8 1 0 0 0 0 12 1 1 0 0 0 0 13 3 1 0 0 0 0 14 12 2 0 0 0 0 15 14 1 0 0 0 0 13 15 2 0 0 0 0 11 5 2 0 0 0 0 M END > (S0402) S0402 > (S0402) 4-(2-Chlorophenoxy)aniline > (S0402) 56705-85-2 > (S0402) AM; HA; BP > (S0402) Benzenamine, 4-(2-chlorophenoxy)- > (S0402) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.0250 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 1.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -0.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 1.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 9 2 0 0 0 0 6 5 1 0 0 0 0 7 4 1 0 0 0 0 8 4 2 0 0 0 0 9 8 1 0 0 0 0 10 7 2 0 0 0 0 11 3 1 0 0 0 0 12 1 1 0 0 0 0 13 3 1 0 0 0 0 14 11 1 0 0 0 0 15 12 2 0 0 0 0 16 15 1 0 0 0 0 13 16 2 0 0 0 0 10 5 1 0 0 0 0 M END > (S0403) S0403 > (S0403) 4-(2-Methoxyphenoxy)aniline > (S0403) 13066-01-8 > (S0403) AM; BP > (S0403) Benzenamine, 4-(2-methoxyphenoxy)- > (S0403) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 2.9167 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 2.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 -0.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 -0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0708 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0833 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 7 1 0 0 0 0 5 2 2 0 0 0 0 6 2 1 0 0 0 0 7 9 1 0 0 0 0 8 5 1 0 0 0 0 9 6 2 0 0 0 0 10 4 1 0 0 0 0 11 1 1 0 0 0 0 12 10 1 0 0 0 0 13 10 2 0 0 0 0 14 13 1 0 0 0 0 15 12 2 0 0 0 0 16 14 2 0 0 0 0 8 7 2 0 0 0 0 16 15 1 0 0 0 0 M END > (S0405) S0405 > (S0405) 1-(4-Phenoxyphenyl)-1-ethanone > (S0405) 5031-78-7 > (S0405) AK; BP > (S0405) 1-Ethanone, 1-(4-phenoxyphenyl)- > (S0405) true $$$$ -ISIS- 07201111452D 19 21 0 0 0 0 0 0 0 0999 V2000 2.0292 2.0333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4542 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 2.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 2.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3042 0.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2875 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 2.0583 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 3.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6375 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6583 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 9 1 0 0 0 0 6 2 2 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 5 1 0 0 0 0 11 1 1 0 0 0 0 12 11 1 0 0 0 0 13 4 1 0 0 0 0 14 3 1 0 0 0 0 15 10 2 0 0 0 0 16 10 1 0 0 0 0 17 16 2 0 0 0 0 18 15 1 0 0 0 0 19 17 1 0 0 0 0 14 13 1 0 0 0 0 8 5 2 0 0 0 0 18 19 2 0 0 0 0 M END > (S0407) S0407 > (S0407) 2-[1,1'-Biphenyl]-4-yl-2-(bromomethyl)-1,3-dioxolane > (S0407) - > (S0407) HA; HC > (S0407) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 1.4667 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 2.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 2.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9125 1.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 3 2 0 0 0 0 7 8 1 0 0 0 0 8 5 2 0 0 0 0 9 4 1 0 0 0 0 10 3 1 0 0 0 0 11 5 1 0 0 0 0 12 9 1 0 0 0 0 13 9 2 0 0 0 0 14 12 2 0 0 0 0 15 13 1 0 0 0 0 16 15 2 0 0 0 0 4 7 2 0 0 0 0 16 14 1 0 0 0 0 M END > (S0409) S0409 > (S0409) 4-Amino[1,1'-biphenyl]-3-carboxylic acid > (S0409) 4445-40-3 > (S0409) AC; AM; BP > (S0409) [1,1'-Biphenyl]-3-carboxylic acid, 4-amino- > (S0409) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 2.2875 0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 2.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 1.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 0.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 -0.3042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5625 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2958 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9833 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 2 2 0 0 0 0 7 5 1 0 0 0 0 8 3 2 0 0 0 0 9 2 1 0 0 0 0 10 3 1 0 0 0 0 11 5 2 0 0 0 0 12 7 1 0 0 0 0 13 12 2 0 0 0 0 14 12 1 0 0 0 0 15 14 2 0 0 0 0 16 13 1 0 0 0 0 17 15 1 0 0 0 0 8 11 1 0 0 0 0 17 16 2 0 0 0 0 M END > (S0410) S0410 > (S0410) 2-Amino-5-phenoxybenzoic acid > (S0410) 22071-39-2 > (S0410) AC; AM; BP > (S0410) Benzoic acid, 2-amino-5-phenoxy- > (S0410) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 2.3000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 1.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 1.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2625 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 0.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 -0.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 2.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9833 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5125 2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0208 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 7 1 0 0 0 0 6 5 1 0 0 0 0 7 4 1 0 0 0 0 8 2 2 0 0 0 0 9 6 2 0 0 0 0 10 3 2 0 0 0 0 11 2 1 0 0 0 0 12 3 1 0 0 0 0 13 7 2 0 0 0 0 14 9 1 0 0 0 0 15 6 1 0 0 0 0 16 9 1 0 0 0 0 17 14 1 0 0 0 0 18 15 2 0 0 0 0 19 18 1 0 0 0 0 10 13 1 0 0 0 0 16 19 2 0 0 0 0 M END > (S0411) S0411 > (S0411) 2-Amino-5-(2-methoxyphenoxy)benzoic acid > (S0411) 885267-99-2 > (S0411) AC; AM; BP > (S0411) Benzoic acid, 2-amino-5-(2-methoxyphenoxy)- > (S0411) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 2.3042 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1625 1.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 2.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 0.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 -0.3667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 2.2333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5875 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9875 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2958 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0208 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 7 1 0 0 0 0 6 5 1 0 0 0 0 7 4 1 0 0 0 0 8 2 2 0 0 0 0 9 6 2 0 0 0 0 10 3 2 0 0 0 0 11 2 1 0 0 0 0 12 3 1 0 0 0 0 13 7 2 0 0 0 0 14 9 1 0 0 0 0 15 6 1 0 0 0 0 16 9 1 0 0 0 0 17 15 2 0 0 0 0 18 17 1 0 0 0 0 10 13 1 0 0 0 0 16 18 2 0 0 0 0 M END > (S0412) S0412 > (S0412) 2-Amino-5-(2-chlorophenoxy)benzoic acid > (S0412) 117297-54-8 > (S0412) AC; AM; HA; BP > (S0412) Benzoic acid, 2-amino-5-(2-chlorophenoxy)- > (S0412) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 2.3042 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 1.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5583 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 2.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 0.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 -0.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9833 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3083 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0208 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 7 1 0 0 0 0 6 5 1 0 0 0 0 7 4 1 0 0 0 0 8 2 2 0 0 0 0 9 6 2 0 0 0 0 10 3 2 0 0 0 0 11 2 1 0 0 0 0 12 3 1 0 0 0 0 13 7 2 0 0 0 0 14 6 1 0 0 0 0 15 9 1 0 0 0 0 16 9 1 0 0 0 0 17 14 2 0 0 0 0 18 17 1 0 0 0 0 10 13 1 0 0 0 0 16 18 2 0 0 0 0 M END > (S0413) S0413 > (S0413) 2-Amino-5-(2-methylphenoxy)benzoic acid > (S0413) 885268-00-8 > (S0413) AC; AM; BP > (S0413) Benzoic acid, 2-amino-5-(2-methylphenoxy)- > (S0413) true $$$$ -ISIS- 12091012012D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.0875 1.7208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0750 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 0.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0875 2.4708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5750 2.2708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 2.2708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7958 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -0.7292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7958 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 7 1 1 0 0 0 0 8 1 1 0 0 0 0 9 1 1 0 0 0 0 10 2 1 0 0 0 0 11 12 1 0 0 0 0 12 5 1 0 0 0 0 13 3 1 0 0 0 0 14 10 2 0 0 0 0 15 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > (S0429) S0429 > (S0429) 2-Chloro-N-[2-(trifluoromethyl)phenyl]acetamide > (S0429) 3792-04-9 > (S0429) 92-94 ?C > (S0429) AM > (S0429) true $$$$ -ISIS- 07201111452D 15 15 0 0 0 0 0 0 0 0999 V2000 0.4292 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 0.6583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 3.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 -0.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 1.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2875 2.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 -1.4042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2875 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 2.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0083 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0083 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 4 1 0 0 0 0 6 3 2 0 0 0 0 7 5 2 0 0 0 0 8 3 1 0 0 0 0 9 1 2 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 12 2 2 0 0 0 0 13 8 1 0 0 0 0 14 9 1 0 0 0 0 15 14 2 0 0 0 0 15 12 1 0 0 0 0 M END > (S0430) S0430 > (S0430) Methyl 2-[(2-chloroacetyl)amino]benzoate > (S0430) 58915-18-7 > (S0430) AC; HA > (S0430) true $$$$ -ISIS- 12091012012D 17 17 0 0 0 0 0 0 0 0999 V2000 0.2000 -0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 -1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 2.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 1.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6292 -0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6292 -1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5208 0.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5208 -1.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 3.3458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 3 1 0 0 0 0 7 12 1 0 0 0 0 8 4 2 0 0 0 0 9 8 1 0 0 0 0 10 1 1 0 0 0 0 11 3 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 2 1 0 0 0 0 15 8 1 0 0 0 0 16 10 1 0 0 0 0 17 11 1 0 0 0 0 6 9 2 0 0 0 0 M END > (S0431) S0431 > (S0431) 2-Chloro-N-(3,4-dimethoxyphenethyl)acetamide > (S0431) 14301-31-6 > (S0431) AM > (S0431) true $$$$ -ISIS- 12091012012D 12 12 0 0 0 0 0 0 0 0999 V2000 3.1042 -0.7292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -2.3875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 1.3333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -2.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 4 1 0 0 0 0 7 8 1 0 0 0 0 8 3 1 0 0 0 0 9 2 2 0 0 0 0 10 4 2 0 0 0 0 11 9 1 0 0 0 0 12 11 2 0 0 0 0 12 10 1 0 0 0 0 M END > (S0432) S0432 > (S0432) 2-Chloro-N-(2-fluorophenyl)acetamide > (S0432) 347-66-0 > (S0432) AM > (S0432) true $$$$ -ISIS- 12091012012D 15 15 0 0 0 0 0 0 0 0999 V2000 2.8667 1.4833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8792 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -0.9792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 -2.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 2.2458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 2.0333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 2.0333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -3.0375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 5 2 2 0 0 0 0 6 5 1 0 0 0 0 7 3 2 0 0 0 0 8 1 1 0 0 0 0 9 1 1 0 0 0 0 10 1 1 0 0 0 0 11 12 1 0 0 0 0 12 3 1 0 0 0 0 13 2 1 0 0 0 0 14 13 2 0 0 0 0 15 14 1 0 0 0 0 6 15 2 0 0 0 0 M END > (S0433) S0433 > (S0433) 2-Chloro-N-[3-(trifluoromethyl)phenyl]acetamide > (S0433) 351-38-2 > (S0433) 62.5-64 ?C > (S0433) AM > (S0433) true $$$$ -ISIS- 12091012012D 10 10 0 0 0 0 0 0 0 0999 V2000 2.0042 0.2625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.0042 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -1.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 2.3208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 9 1 0 0 0 0 5 2 1 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 8 1 1 0 0 0 0 9 8 1 0 0 0 0 10 7 1 0 0 0 0 10 4 1 0 0 0 0 M END > (S0434) S0434 > (S0434) 2-Chloro-1-(4-morpholinyl)-1-ethanone > (S0434) 1440-61-5 > (S0434) AM > (S0434) true $$$$ -ISIS- 12091012012D 13 13 0 0 0 0 0 0 0 0999 V2000 3.5042 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 2.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 1.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 3.1708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 8 4 1 0 0 0 0 9 7 2 0 0 0 0 10 7 1 0 0 0 0 11 9 1 0 0 0 0 12 10 2 0 0 0 0 13 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > (S0435) S0435 > (S0435) 2-Chloro-N-phenethylacetamide > (S0435) - > (S0435) AM > (S0435) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 1.3792 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 0.8958 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.5167 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4125 -0.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -1.8917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 3.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 6 2 0 0 0 0 9 7 2 0 0 0 0 10 7 1 0 0 0 0 11 2 1 0 0 0 0 12 4 1 0 0 0 0 13 10 2 0 0 0 0 14 9 1 0 0 0 0 15 13 1 0 0 0 0 16 17 1 0 0 0 0 17 6 1 0 0 0 0 18 15 1 0 0 0 0 3 4 1 0 0 0 0 14 15 2 0 0 0 0 M END > (S0436) S0436 > (S0436) 2-Chloro-1-[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]-1-ethanone > (S0436) 300557-74-8 > (S0436) AK; HA; HC; PY > (S0436) 1-Ethanone, 2-chloro-1-[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]- > (S0436) true $$$$ -ISIS- 12091012012D 12 12 0 0 0 0 0 0 0 0999 V2000 2.0667 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 1.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 2.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 0.6083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8000 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8000 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 7 1 0 0 0 0 6 4 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 6 2 0 0 0 0 10 8 2 0 0 0 0 11 9 1 0 0 0 0 12 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > (S0437) S0437 > (S0437) N-Benzyl-2-chloroacetamide > (S0437) 2564-06-9 > (S0437) AM > (S0437) true $$$$ -ISIS- 12091012012D 13 13 0 0 0 0 0 0 0 0999 V2000 1.6292 1.0708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1875 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 1.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1875 1.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 -0.5625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5208 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5208 2.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1875 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5208 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 3 2 0 0 0 0 6 4 1 0 0 0 0 7 8 1 0 0 0 0 8 3 1 0 0 0 0 9 2 1 0 0 0 0 10 4 1 0 0 0 0 11 6 1 0 0 0 0 12 9 2 0 0 0 0 13 12 1 0 0 0 0 13 10 2 0 0 0 0 M END > (S0438) S0438 > (S0438) 2-Chloro-N-(2-methoxyphenyl)acetamide > (S0438) 55860-22-5 > (S0438) AM > (S0438) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 3.0042 -1.4500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6667 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 1.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 -2.2542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 1.0708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7167 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -3.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 6 2 0 0 0 0 9 7 2 0 0 0 0 10 2 1 0 0 0 0 11 4 1 0 0 0 0 12 8 1 0 0 0 0 13 15 1 0 0 0 0 14 6 1 0 0 0 0 15 7 1 0 0 0 0 16 8 1 0 0 0 0 17 14 2 0 0 0 0 18 17 1 0 0 0 0 3 5 1 0 0 0 0 18 16 2 0 0 0 0 M END > (S0439) S0439 > (S0439) 2-Chloro-1-[1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1-ethanone > (S0439) 565170-64-1 > (S0439) AK; FL; HA; HC; PY > (S0439) 1-Ethanone, 2-chloro-1-[1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]- > (S0439) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 1.2792 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5125 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 1.1500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.3167 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 2.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 3.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 -1.8625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 3.4458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 6 2 0 0 0 0 9 7 1 0 0 0 0 10 7 2 0 0 0 0 11 2 1 0 0 0 0 12 14 2 0 0 0 0 13 4 1 0 0 0 0 14 10 1 0 0 0 0 15 9 2 0 0 0 0 16 12 1 0 0 0 0 17 18 1 0 0 0 0 18 6 1 0 0 0 0 4 3 1 0 0 0 0 15 12 1 0 0 0 0 M END > (S0440) S0440 > (S0440) 2-Chloro-1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1-ethanone > (S0440) 571159-05-2 > (S0440) AK; HA; HC; PY > (S0440) 1-Ethanone, 2-chloro-1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]- > (S0440) true $$$$ -ISIS- 07201111452D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.4333 0.6000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.2792 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 1.4333 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.4292 1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 0.5875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1375 0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 1.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 2.6583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 7 1 2 0 0 0 0 8 3 2 0 0 0 0 9 5 2 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 12 2 2 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 8 14 1 0 0 0 0 M CHG 2 1 1 4 -1 M END > (S0441) S0441 > (S0441) 2-Chloro-N-(3-nitrophenyl)acetamide > (S0441) 10147-71-4 > (S0441) HA; NT > (S0441) true $$$$ -ISIS- 07201111452D 16 16 0 0 0 0 0 0 0 0999 V2000 2.6000 -0.6375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8875 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 1.8500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8875 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 3.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -1.0542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 -1.3542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 0.0833 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9625 0.6000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 5 2 2 0 0 0 0 6 5 1 0 0 0 0 7 3 1 0 0 0 0 8 3 2 0 0 0 0 9 1 1 0 0 0 0 10 1 1 0 0 0 0 11 1 1 0 0 0 0 12 14 1 0 0 0 0 13 2 1 0 0 0 0 14 7 1 0 0 0 0 15 13 2 0 0 0 0 16 15 1 0 0 0 0 6 16 2 0 0 0 0 M END > (S0442) S0442 > (S0442) 3-Chloro-N-[3-(trifluoromethyl)phenyl]propanamide > (S0442) - > (S0442) FL; HA > (S0442) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 2.4792 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -0.0500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.4000 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 2.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 2.4708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 6 2 0 0 0 0 9 2 1 0 0 0 0 10 4 1 0 0 0 0 11 12 1 0 0 0 0 12 6 1 0 0 0 0 13 7 1 0 0 0 0 14 7 2 0 0 0 0 15 14 1 0 0 0 0 16 13 2 0 0 0 0 17 15 2 0 0 0 0 4 3 1 0 0 0 0 16 17 1 0 0 0 0 M END > (S0443) S0443 > (S0443) 2-Chloro-1-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)-1-ethanone > (S0443) 304685-85-6 > (S0443) AK; HA; HC; PY > (S0443) 1-Ethanone, 2-chloro-1-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)- > (S0443) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 0.9167 1.1875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.2667 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 3.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 3.4458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 8 1 0 0 0 0 10 6 1 0 0 0 0 11 13 1 0 0 0 0 12 7 2 0 0 0 0 13 10 2 0 0 0 0 14 3 1 0 0 0 0 15 4 1 0 0 0 0 16 17 1 0 0 0 0 17 7 1 0 0 0 0 18 9 1 0 0 0 0 19 11 1 0 0 0 0 2 5 1 0 0 0 0 11 9 2 0 0 0 0 M END > (S0444) S0444 > (S0444) 2-Chloro-1-[1-(3,4-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1-ethanone > (S0444) 568559-39-7 > (S0444) AK; HA; HC; PY > (S0444) 1-Ethanone, 2-chloro-1-[1-(3,4-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]- > (S0444) true $$$$ -ISIS- 12091012012D 12 12 0 0 0 0 0 0 0 0999 V2000 3.1500 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -1.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 0.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 -1.7667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 0.6333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 9 2 0 0 0 0 6 5 1 0 0 0 0 7 4 1 0 0 0 0 8 4 2 0 0 0 0 9 8 1 0 0 0 0 10 7 2 0 0 0 0 11 12 1 0 0 0 0 12 1 1 0 0 0 0 5 10 1 0 0 0 0 M END > (S0445) S0445 > (S0445) 2-Chloro-N-(4-fluorophenyl)acetamide > (S0445) 351-04-2 > (S0445) AM > (S0445) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 1.2667 2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 1.2458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.3417 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 2.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3875 3.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 3.4583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 2.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -1.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 6 2 0 0 0 0 9 7 1 0 0 0 0 10 7 2 0 0 0 0 11 2 1 0 0 0 0 12 4 1 0 0 0 0 13 14 2 0 0 0 0 14 10 1 0 0 0 0 15 9 2 0 0 0 0 16 17 1 0 0 0 0 17 6 1 0 0 0 0 18 13 1 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 4 3 1 0 0 0 0 15 13 1 0 0 0 0 M END > (S0447) S0447 > (S0447) 2-Chloro-1-[1-(4-ethoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1-ethanone > (S0447) 315710-86-2 > (S0447) AK; HA; HC; PY > (S0447) 1-Ethanone, 2-chloro-1-[1-(4-ethoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]- > (S0447) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 2.4667 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -0.5500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.6375 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 1.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -3.2000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 1.4708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 6 2 0 0 0 0 9 7 1 0 0 0 0 10 7 2 0 0 0 0 11 2 1 0 0 0 0 12 14 2 0 0 0 0 13 4 1 0 0 0 0 14 10 1 0 0 0 0 15 9 2 0 0 0 0 16 12 1 0 0 0 0 17 18 1 0 0 0 0 18 6 1 0 0 0 0 4 3 1 0 0 0 0 12 15 1 0 0 0 0 M END > (S0448) S0448 > (S0448) 2-Chloro-1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1-ethanone > (S0448) 304685-89-0 > (S0448) AK; FL; HA; HC; PY > (S0448) 1-Ethanone, 2-chloro-1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]- > (S0448) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 2.4792 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -0.6000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.6667 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 2.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 0.5208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -2.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 6 2 0 0 0 0 8 3 1 0 0 0 0 9 2 1 0 0 0 0 10 5 1 0 0 0 0 11 12 1 0 0 0 0 12 6 1 0 0 0 0 13 14 1 0 0 0 0 14 8 1 0 0 0 0 15 13 1 0 0 0 0 5 3 1 0 0 0 0 M END > (S0449) S0449 > (S0449) 2-Chloro-1-[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1-ethanone > (S0449) 379241-47-1 > (S0449) AK; HA; HC; PY > (S0449) 1-Ethanone, 2-chloro-1-[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]- > (S0449) true $$$$ -ISIS- 12091012012D 15 15 0 0 0 0 0 0 0 0999 V2000 2.5000 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -2.5167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1000 -4.1917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3667 -3.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 -4.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -3.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -2.9167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8167 -4.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6667 -4.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 7 2 0 0 0 0 5 1 2 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 2 1 0 0 0 0 9 8 1 0 0 0 0 10 8 2 0 0 0 0 11 12 1 0 0 0 0 12 1 1 0 0 0 0 13 3 1 0 0 0 0 14 3 1 0 0 0 0 15 3 1 0 0 0 0 6 4 1 0 0 0 0 M END > (S0450) S0450 > (S0450) N-[4-(tert-Butyl)phenyl]-2-chloroacetamide > (S0450) 20330-46-5 > (S0450) AM > (S0450) true $$$$ -ISIS- 11270914432D 19 21 0 0 0 0 0 0 0 0999 V2000 2.0042 1.4625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 3.2458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.6083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 5 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 7 1 0 0 0 0 10 7 2 0 0 0 0 11 8 1 0 0 0 0 12 9 2 0 0 0 0 13 10 1 0 0 0 0 14 13 2 0 0 0 0 15 5 2 0 0 0 0 16 6 2 0 0 0 0 17 14 1 0 0 0 0 18 15 1 0 0 0 0 19 18 2 0 0 0 0 6 4 1 0 0 0 0 14 12 1 0 0 0 0 16 19 1 0 0 0 0 M END > (S0452) S0452 > (S0452) 1-Hydrazino-4-(4-methylphenyl)phthalazine > (S0452) 76972-85-5 > (S0452) AM; HC; PT > (S0452) Phthalazine, 1-hydrazino-4-(4-methylphenyl)- > (S0452) true $$$$ -ISIS- 11270914432D 19 21 0 0 0 0 0 0 0 0999 V2000 2.0292 1.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 2.1458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 3.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 3.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -1.8667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 5 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 7 1 0 0 0 0 10 7 2 0 0 0 0 11 14 2 0 0 0 0 12 8 1 0 0 0 0 13 9 2 0 0 0 0 14 10 1 0 0 0 0 15 11 1 0 0 0 0 16 5 2 0 0 0 0 17 6 2 0 0 0 0 18 16 1 0 0 0 0 19 18 2 0 0 0 0 6 4 1 0 0 0 0 11 13 1 0 0 0 0 17 19 1 0 0 0 0 M END > (S0453) S0453 > (S0453) 1-(4-Fluorophenyl)-4-hydrazinophthalazine > (S0453) 356569-72-7 > (S0453) AM; FL; HC; PT > (S0453) Phthalazine, 1-(4-fluorophenyl)-4-hydrazino- > (S0453) true $$$$ -ISIS- 11270914432D 18 20 0 0 0 0 0 0 0 0999 V2000 2.2125 1.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 1.8333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 3.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 3.4833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 5 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 8 1 0 0 0 0 10 5 2 0 0 0 0 11 6 2 0 0 0 0 12 7 2 0 0 0 0 13 7 1 0 0 0 0 14 10 1 0 0 0 0 15 14 2 0 0 0 0 16 13 2 0 0 0 0 17 12 1 0 0 0 0 18 16 1 0 0 0 0 4 6 1 0 0 0 0 17 18 2 0 0 0 0 11 15 1 0 0 0 0 M END > (S0454) S0454 > (S0454) 1-Hydrazino-4-phenylphthalazine > (S0454) 86427-78-3 > (S0454) AM; HC; PT > (S0454) Phthalazine, 1-hydrazino-4-phenyl- > (S0454) true $$$$ -ISIS- 11270914432D 17 19 0 0 0 0 0 0 0 0999 V2000 2.4792 1.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 2.0458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 3.2708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 5 1 0 0 0 0 7 2 1 0 0 0 0 8 5 1 0 0 0 0 9 4 2 0 0 0 0 10 6 2 0 0 0 0 11 7 1 0 0 0 0 12 7 2 0 0 0 0 13 9 1 0 0 0 0 14 10 1 0 0 0 0 15 12 1 0 0 0 0 16 11 2 0 0 0 0 17 15 2 0 0 0 0 6 4 1 0 0 0 0 14 13 2 0 0 0 0 17 16 1 0 0 0 0 M END > (S0455) S0455 > (S0455) 1-Chloro-4-phenylphthalazine > (S0455) 10132-01-1 > (S0455) HA; HC; PT > (S0455) Phthalazine, 1-chloro-4-phenyl- > (S0455) true $$$$ -ISIS- 11270914432D 18 20 0 0 0 0 0 0 0 0999 V2000 2.2917 1.6958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 2.4583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 3.5875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 2.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 5 1 0 0 0 0 7 2 1 0 0 0 0 8 7 2 0 0 0 0 9 7 1 0 0 0 0 10 5 1 0 0 0 0 11 8 1 0 0 0 0 12 9 2 0 0 0 0 13 12 1 0 0 0 0 14 4 2 0 0 0 0 15 6 2 0 0 0 0 16 13 1 0 0 0 0 17 14 1 0 0 0 0 18 15 1 0 0 0 0 4 6 1 0 0 0 0 17 18 2 0 0 0 0 11 13 2 0 0 0 0 M END > (S0456) S0456 > (S0456) 1-Chloro-4-(4-methylphenyl)phthalazine > (S0456) 76972-35-5 > (S0456) HA; HC; PT > (S0456) Phthalazine, 1-chloro-4-(4-methylphenyl)- > (S0456) true $$$$ -ISIS- 11270914432D 18 20 0 0 0 0 0 0 0 0999 V2000 2.3167 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 2.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 2.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 3.5833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 -1.8500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2208 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2208 2.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 5 1 0 0 0 0 7 2 1 0 0 0 0 8 7 2 0 0 0 0 9 7 1 0 0 0 0 10 5 1 0 0 0 0 11 13 1 0 0 0 0 12 8 1 0 0 0 0 13 9 2 0 0 0 0 14 11 1 0 0 0 0 15 4 2 0 0 0 0 16 6 2 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 4 6 1 0 0 0 0 12 11 2 0 0 0 0 17 18 2 0 0 0 0 M END > (S0457) S0457 > (S0457) 1-Chloro-4-(4-fluorophenyl)phthalazine > (S0457) 155937-28-3 > (S0457) FL; HA; HC; PT > (S0457) Phthalazine, 1-chloro-4-(4-fluorophenyl)- > (S0457) true $$$$ -ISIS- 11270914432D 19 21 0 0 0 0 0 0 0 0999 V2000 1.7542 1.6958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 2.4583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 3.5875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1625 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1625 2.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4125 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 2 0 0 0 0 7 6 1 0 0 0 0 8 5 1 0 0 0 0 9 8 2 0 0 0 0 10 12 2 0 0 0 0 11 5 2 0 0 0 0 12 11 1 0 0 0 0 13 6 1 0 0 0 0 14 4 2 0 0 0 0 15 7 2 0 0 0 0 16 9 1 0 0 0 0 17 10 1 0 0 0 0 18 14 1 0 0 0 0 19 15 1 0 0 0 0 7 4 1 0 0 0 0 19 18 2 0 0 0 0 9 10 1 0 0 0 0 M END > (S0458) S0458 > (S0458) 1-Chloro-4-(3,4-dimethylphenyl)phthalazine > (S0458) 129842-38-2 > (S0458) HA; HC; PT > (S0458) Phthalazine, 1-chloro-4-(3,4-dimethylphenyl)- > (S0458) true $$$$ -ISIS- 11270914432D 17 19 0 0 0 0 0 0 0 0999 V2000 2.2917 1.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 2.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5625 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5625 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 5 1 0 0 0 0 7 2 1 0 0 0 0 8 5 2 0 0 0 0 9 4 2 0 0 0 0 10 6 2 0 0 0 0 11 7 1 0 0 0 0 12 7 2 0 0 0 0 13 9 1 0 0 0 0 14 10 1 0 0 0 0 15 12 1 0 0 0 0 16 11 2 0 0 0 0 17 15 2 0 0 0 0 4 6 1 0 0 0 0 13 14 2 0 0 0 0 17 16 1 0 0 0 0 M END > (S0459) S0459 > (S0459) 4-Phenyl-1(2H)-phthalazinone > (S0459) 5004-45-5 > (S0459) HC > (S0459) 1(2H)-Phthalazinone, 4-phenyl- > (S0459) true $$$$ -ISIS- 11270914432D 10 11 0 0 0 0 0 0 0 0999 V2000 2.1792 -1.0042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.3500 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -1.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -1.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -2.4000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 2 1 0 0 0 0 9 6 2 0 0 0 0 10 9 1 0 0 0 0 3 4 1 0 0 0 0 7 10 2 0 0 0 0 M END > (S0460) S0460 > (S0460) [1,2,4]Triazolo[4,3-a]pyridine-3-thiol > (S0460) 6952-68-7 > (S0460) HC; SH > (S0460) [1,2,4]Triazolo[4,3-a]pyridine-3-thiol > (S0460) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.6583 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 0.4583 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.9292 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 1.2833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2125 1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 2.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 -0.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0875 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0875 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 2.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 -0.7792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 8 1 0 0 0 0 4 3 1 0 0 0 0 5 1 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 10 2 2 0 0 0 0 11 4 2 0 0 0 0 12 7 1 0 0 0 0 13 7 1 0 0 0 0 14 5 1 0 0 0 0 15 6 2 0 0 0 0 16 15 1 0 0 0 0 17 5 1 0 0 0 0 18 15 1 0 0 0 0 19 4 1 0 0 0 0 14 16 2 0 0 0 0 9 3 1 0 0 0 0 M END > (S0474) S0474 > (S0474) 1-[4-(5-Fluoro-2-hydroxybenzoyl)-1-piperidinyl]-1-ethanone > (S0474) 84162-84-5 > (S0474) AK; AM; FL; HC; PD > (S0474) Methanone, (1-acetyl-4-piperidinyl)(5-fluoro-2-hydroxyphenyl)- > (S0474) true $$$$ -ISIS- 11270914432D 17 17 0 0 0 0 0 0 0 0999 V2000 0.1542 1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 2.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 0.6708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 1.5125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2833 1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2833 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 2.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 -0.5667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 -0.9917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 15 1 0 0 0 0 7 2 1 0 0 0 0 8 3 1 0 0 0 0 9 4 2 0 0 0 0 10 9 1 0 0 0 0 11 3 1 0 0 0 0 12 9 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 7 1 0 0 0 0 17 7 1 0 0 0 0 8 10 2 0 0 0 0 6 14 1 0 0 0 0 M END > (S0475) S0475 > (S0475) (5-Fluoro-2-hydroxyphenyl)(4-piperidinyl)methanone hydrochloride > (S0475) 1182284-28-1 > (S0475) AK; AM; FL; HC; PD > (S0475) Methanone, (5-fluoro-2-hydroxyphenyl)4-piperidinyl-, hydrochloride > (S0475) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 2.8417 1.9208 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.1167 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 0.6833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6042 2.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 1.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 0.2708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 -0.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 2 0 0 0 0 5 1 2 0 0 0 0 6 3 1 0 0 0 0 7 6 2 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 13 1 0 0 0 0 11 1 1 0 0 0 0 12 7 1 0 0 0 0 13 8 2 0 0 0 0 14 10 1 0 0 0 0 15 14 1 0 0 0 0 12 10 2 0 0 0 0 M END > (S0478) S0478 > (S0478) 1-(4-Methoxyphenyl)-2-(methylsulfonyl)-1-ethanamine > (S0478) 885268-01-9 > (S0478) AM > (S0478) Benzenemethanamine, 4-methoxy-alpha-[(methylsulfonyl)methyl]- > (S0478) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 3.6167 2.4708 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.9042 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 1.2208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7667 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 1.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 -0.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 0.8208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 2.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 1.2208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3750 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0750 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3750 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0750 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7958 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7958 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 6 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 2 1 0 0 0 0 7 12 1 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 7 1 0 0 0 0 11 3 1 0 0 0 0 12 11 2 0 0 0 0 13 6 1 0 0 0 0 14 10 1 0 0 0 0 15 1 1 0 0 0 0 16 5 1 0 0 0 0 17 14 1 0 0 0 0 18 16 1 0 0 0 0 19 17 2 0 0 0 0 20 17 1 0 0 0 0 21 20 2 0 0 0 0 22 19 1 0 0 0 0 23 21 1 0 0 0 0 5 7 2 0 0 0 0 22 23 2 0 0 0 0 M END > (S0479) S0479 > (S0479) 1-[4-(Benzyloxy)-3-methoxyphenyl]-2-(methylsulfonyl)-1-ethanamine > (S0479) 885268-03-1 > (S0479) AM > (S0479) Benzenemethanamine, 3-methoxy-alpha-[(methylsulfonyl)methyl]-4-(phenylmethoxy)- > (S0479) true $$$$ -ISIS- 11270914432D 18 18 0 0 0 0 0 0 0 0999 V2000 3.1875 1.9833 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.4667 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 0.7458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3375 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 2.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 1.1958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 0.3333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 0.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 -0.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 5 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 7 1 2 0 0 0 0 8 1 2 0 0 0 0 9 11 1 0 0 0 0 10 3 1 0 0 0 0 11 10 2 0 0 0 0 12 5 1 0 0 0 0 13 1 1 0 0 0 0 14 6 1 0 0 0 0 15 9 1 0 0 0 0 16 15 1 0 0 0 0 17 14 1 0 0 0 0 18 16 1 0 0 0 0 6 9 2 0 0 0 0 M END > (S0480) S0480 > (S0480) 1-(4-Ethoxy-3-methoxyphenyl)-2-(methylsulfonyl)ethylamine > (S0480) 885268-06-4 > (S0480) AM > (S0480) Benzenemethanamine, 4-ethoxy-3-methoxy-alpha-[(methylsulfonyl)methyl]- > (S0480) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 2.5500 1.9208 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.8292 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2875 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 0.6708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3000 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 2.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7625 1.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 -0.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 0.2708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7208 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7208 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 4 2 0 0 0 0 6 2 1 0 0 0 0 7 13 1 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 3 1 0 0 0 0 11 7 1 0 0 0 0 12 4 1 0 0 0 0 13 12 2 0 0 0 0 14 6 1 0 0 0 0 15 1 1 0 0 0 0 16 10 1 0 0 0 0 17 11 1 0 0 0 0 7 3 2 0 0 0 0 16 17 1 0 0 0 0 M END > (S0481) S0481 > (S0481) 1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(methylsulfonyl)-1-ethanamine > (S0481) 885268-08-6 > (S0481) AM; HC > (S0481) 1,4-Benzodioxin-6-methanamine, 2,3-dihydro-alpha-[(methylsulfonyl)methyl]- > (S0481) true $$$$ -ISIS- 11270914432D 16 16 0 0 0 0 0 0 0 0999 V2000 2.2292 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 0.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 2.1833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7292 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 2.8083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -1.0667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7000 1.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 2.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 3 2 0 0 0 0 7 1 1 0 0 0 0 8 5 2 0 0 0 0 9 6 1 0 0 0 0 10 2 1 0 0 0 0 11 7 1 0 0 0 0 12 9 2 0 0 0 0 14 9 1 0 0 0 0 15 7 1 0 0 0 0 16 14 1 0 0 0 0 5 4 1 0 0 0 0 8 12 1 0 0 0 0 M END > (S0482) S0482 > (S0482) 1-(5-Methoxy-2-methyl-1-benzofuran-3-yl)-1-ethanamine hydrochloride > (S0482) 1182284-36-1 > (S0482) AM; HC; BF > (S0482) 3-Benzofuranmethanamine, 5-methoxy-alpha,2-dimethyl-, hydrochloride > (S0482) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 1.7792 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 0.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 2.1958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2792 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 2.7958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 -1.0625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 2.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 3 2 0 0 0 0 7 1 1 0 0 0 0 8 5 2 0 0 0 0 9 6 1 0 0 0 0 10 2 1 0 0 0 0 11 7 1 0 0 0 0 12 9 2 0 0 0 0 14 9 1 0 0 0 0 15 7 1 0 0 0 0 5 4 1 0 0 0 0 8 12 1 0 0 0 0 M END > (S0483) S0483 > (S0483) 3-(1-Aminoethyl)-2-methyl-1-benzofuran-5-ol hydrochloride > (S0483) 1182284-37-2 > (S0483) AM; HC; BF > (S0483) 5-Benzofuranol, 3-(1-aminoethyl)-2-methyl-, hydrochloride > (S0483) true $$$$ -ISIS- 11270914432D 19 21 0 0 0 0 0 0 0 0999 V2000 -0.2833 2.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5583 1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 2.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 1.2708 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.2792 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5583 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8625 1.6333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2167 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 1.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1125 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9833 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9833 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 -0.8125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 10 1 0 0 0 0 6 5 1 0 0 0 0 7 4 1 0 0 0 0 8 3 1 0 0 0 0 9 2 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 12 6 2 0 0 0 0 13 9 1 0 0 0 0 14 9 1 0 0 0 0 15 7 1 0 0 0 0 16 8 2 0 0 0 0 17 15 2 0 0 0 0 18 16 1 0 0 0 0 19 6 1 0 0 0 0 7 3 2 0 0 0 0 17 16 1 0 0 0 0 11 5 1 0 0 0 0 M END > (S0490) S0490 > (S0490) 1-[4-(5-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-1-ethanone > (S0490) 84163-10-0 > (S0490) AM; FL; HC; PD > (S0490) 1,2-Benzisoxazole, 3-(1-acetyl-4-piperidinyl)-5-fluoro- > (S0490) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 0.3417 2.7833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 2.6958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 1.5083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 1.8458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3708 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 -0.5917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -1.0417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 3 1 0 0 0 0 7 15 1 0 0 0 0 8 2 1 0 0 0 0 9 5 1 0 0 0 0 10 6 2 0 0 0 0 11 9 2 0 0 0 0 12 10 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 8 1 0 0 0 0 17 8 1 0 0 0 0 5 3 2 0 0 0 0 11 10 1 0 0 0 0 7 14 1 0 0 0 0 M END > (S0491) S0491 > (S0491) 5-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole hydrochloride > (S0491) 84163-16-6 > (S0491) AM; FL; HC; PD > (S0491) 1,2-Benzisoxazole, 5-fluoro-3-(4-piperidinyl)-, monohydrochloride > (S0491) true $$$$ -ISIS- 11270914432D 20 22 0 0 0 0 0 0 0 0999 V2000 -0.4583 2.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2875 2.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 1.2833 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.1042 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 1.6333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0417 2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6625 1.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1750 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1750 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 -0.8167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 0.1333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 10 1 0 0 0 0 6 5 1 0 0 0 0 7 4 1 0 0 0 0 8 3 1 0 0 0 0 9 2 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 12 6 2 0 0 0 0 13 9 1 0 0 0 0 14 9 1 0 0 0 0 15 7 1 0 0 0 0 16 8 2 0 0 0 0 17 15 2 0 0 0 0 18 16 1 0 0 0 0 19 6 1 0 0 0 0 20 19 1 0 0 0 0 7 3 2 0 0 0 0 17 16 1 0 0 0 0 11 5 1 0 0 0 0 M END > (S0493) S0493 > (S0493) 2-Chloro-1-[4-(5-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-1-ethanone > (S0493) 885268-10-0 > (S0493) AM; FL; HA; HC; PD > (S0493) 1,2-Benzisoxazole, 3-[1-(2-chloroacetyl)-4-piperidinyl]-5-fluoro- > (S0493) true $$$$ -ISIS- 11270914432D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.5875 2.5583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 1.2708 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.4083 2.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 1.6333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9250 2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6125 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 1.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1125 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2958 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2958 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 -0.8167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -0.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 11 1 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 3 1 0 0 0 0 9 2 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 6 1 0 0 0 0 13 6 2 0 0 0 0 14 9 1 0 0 0 0 15 9 1 0 0 0 0 16 7 1 0 0 0 0 17 8 2 0 0 0 0 18 16 2 0 0 0 0 19 17 1 0 0 0 0 20 21 1 0 0 0 0 21 12 1 0 0 0 0 7 3 2 0 0 0 0 18 17 1 0 0 0 0 10 4 1 0 0 0 0 M END > (S0494) S0494 > (S0494) 3-Chloro-1-[4-(5-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-1-propanone > (S0494) 885268-12-2 > (S0494) AM; FL; HA; HC; PD > (S0494) 1,2-Benzisoxazole, 3-[1-(3-chloro-1-oxopropyl)-4-piperidinyl]-5-fluoro- > (S0494) true $$$$ -ISIS- 11270914432D 23 25 0 0 0 0 0 0 0 0999 V2000 -1.1083 2.7708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 2.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3875 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 1.4833 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.9375 2.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3875 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 1.8333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7417 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 1.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 -1.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8208 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -0.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8208 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 -0.6167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 11 1 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 3 1 0 0 0 0 9 2 1 0 0 0 0 10 20 1 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 13 6 2 0 0 0 0 14 6 1 0 0 0 0 15 10 2 0 0 0 0 16 9 1 0 0 0 0 17 9 1 0 0 0 0 18 7 1 0 0 0 0 19 8 2 0 0 0 0 20 14 1 0 0 0 0 21 10 1 0 0 0 0 22 18 2 0 0 0 0 23 19 1 0 0 0 0 7 3 2 0 0 0 0 22 19 1 0 0 0 0 4 12 1 0 0 0 0 M END > (S0495) S0495 > (S0495) 4-[4-(5-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-4-oxobutanoic acid > (S0495) 885268-14-4 > (S0495) AC; AM; FL; HA; HC; PD > (S0495) 1-Piperidinebutanoic acid, 4-(5-fluoro-1,2-benzisoxazol-3-yl)-gamma-oxo- > (S0495) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 2.6000 1.9000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.1542 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -0.5667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8667 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 1.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 2.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 2.3333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -1.1167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -1.3167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.1167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 0.4500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 5 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 14 2 0 0 0 0 7 1 2 0 0 0 0 8 1 2 0 0 0 0 9 1 1 0 0 0 0 10 4 2 0 0 0 0 11 3 1 0 0 0 0 12 3 1 0 0 0 0 13 3 1 0 0 0 0 14 10 1 0 0 0 0 15 6 1 0 0 0 0 6 2 1 0 0 0 0 M END > (S0501) S0501 > (S0501) 4-Chloro-3-(trifluoromethyl)benzenesulfonyl chloride > (S0501) 32333-53-2 > (S0501) FL; HA; SC > (S0501) Benzenesulfonyl chloride, 4-chloro-3-(trifluoromethyl)- > (S0501) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 3.4417 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 1.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 2.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5250 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 9 2 0 0 0 0 4 3 1 0 0 0 0 5 1 2 0 0 0 0 6 2 1 0 0 0 0 7 2 2 0 0 0 0 8 6 2 0 0 0 0 9 7 1 0 0 0 0 10 4 1 0 0 0 0 11 4 2 0 0 0 0 12 1 1 0 0 0 0 13 11 1 0 0 0 0 14 10 2 0 0 0 0 15 13 2 0 0 0 0 16 15 1 0 0 0 0 8 3 1 0 0 0 0 14 15 1 0 0 0 0 M END > (S0502) S0502 > (S0502) 4'-Methyl-1,1'-biphenyl-4-carboxylic acid > (S0502) 720-73-0 > (S0502) AC; BP > (S0502) [1,1'-Biphenyl]-4-carboxylic acid, 4'-methyl- > (S0502) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 2.7500 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 1.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 2.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -0.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 2.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 1 2 0 0 0 0 6 4 1 0 0 0 0 7 3 2 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 11 6 2 0 0 0 0 12 3 1 0 0 0 0 13 5 1 0 0 0 0 14 10 2 0 0 0 0 15 11 1 0 0 0 0 16 15 2 0 0 0 0 17 16 1 0 0 0 0 8 4 1 0 0 0 0 14 16 1 0 0 0 0 M END > (S0505) S0505 > (S0505) 4-Amino-4'-methyl-1,1'-biphenyl-3-carboxylic acid > (S0505) 192323-70-9 > (S0505) AC; AM; BP > (S0505) [1,1'-Biphenyl]-3-carboxylic acid, 4-amino-4'-methyl- > (S0505) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 2.5750 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 -0.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 2.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6958 -0.5792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 1 2 0 0 0 0 6 4 1 0 0 0 0 7 3 2 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 11 6 2 0 0 0 0 12 3 1 0 0 0 0 13 5 1 0 0 0 0 14 16 2 0 0 0 0 15 10 2 0 0 0 0 16 11 1 0 0 0 0 17 14 1 0 0 0 0 8 4 1 0 0 0 0 15 14 1 0 0 0 0 M END > (S0508) S0508 > (S0508) 4-Amino-4'-chloro-1,1'-biphenyl-3-carboxylic acid > (S0508) 885268-18-8 > (S0508) AC; AM; HA; BP > (S0508) [1,1'-Biphenyl]-3-carboxylic acid, 4-amino-4'-chloro- > (S0508) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 3.1750 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 1.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 2.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8083 -0.9875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 9 2 0 0 0 0 4 3 1 0 0 0 0 5 1 2 0 0 0 0 6 2 1 0 0 0 0 7 2 2 0 0 0 0 8 6 2 0 0 0 0 9 7 1 0 0 0 0 10 4 1 0 0 0 0 11 4 2 0 0 0 0 12 1 1 0 0 0 0 13 14 2 0 0 0 0 14 11 1 0 0 0 0 15 10 2 0 0 0 0 16 13 1 0 0 0 0 8 3 1 0 0 0 0 15 13 1 0 0 0 0 M END > (S0509) S0509 > (S0509) 4'-Fluoro-1,1'-biphenyl-4-carboxylic acid > (S0509) 5731-10-2 > (S0509) FL > (S0509) [1,1'-Biphenyl]-4-carboxylic acid, 4'-fluoro- > (S0509) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 2.4750 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 1.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 -0.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 2.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8083 -0.5792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 1 2 0 0 0 0 6 4 1 0 0 0 0 7 3 2 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 11 6 2 0 0 0 0 12 3 1 0 0 0 0 13 5 1 0 0 0 0 14 16 2 0 0 0 0 15 10 2 0 0 0 0 16 11 1 0 0 0 0 17 14 1 0 0 0 0 8 4 1 0 0 0 0 15 14 1 0 0 0 0 M END > (S0512) S0512 > (S0512) 4-Amino-4'-fluoro-1,1'-biphenyl-3-carboxylic acid > (S0512) 885268-20-2 > (S0512) AC; AM; FL; BP > (S0512) [1,1'-Biphenyl]-3-carboxylic acid, 4-amino-4'-fluoro- > (S0512) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 3.8000 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 1.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 2.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 -0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1708 -0.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8833 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 9 2 0 0 0 0 4 3 1 0 0 0 0 5 1 2 0 0 0 0 6 2 1 0 0 0 0 7 2 2 0 0 0 0 8 6 2 0 0 0 0 9 7 1 0 0 0 0 10 4 1 0 0 0 0 11 4 2 0 0 0 0 12 1 1 0 0 0 0 13 14 2 0 0 0 0 14 11 1 0 0 0 0 15 10 2 0 0 0 0 16 13 1 0 0 0 0 17 16 1 0 0 0 0 8 3 1 0 0 0 0 15 13 1 0 0 0 0 M END > (S0513) S0513 > (S0513) 4'-Methoxy-1,1'-biphenyl-4-carboxylic acid > (S0513) 725-14-4 > (S0513) AC; BP > (S0513) [1,1'-Biphenyl]-4-carboxylic acid, 4'-methoxy- > (S0513) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 3.1042 0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8125 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 0.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -0.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6625 2.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4583 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4583 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1708 -0.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8875 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 1 2 0 0 0 0 6 4 1 0 0 0 0 7 3 2 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 11 6 2 0 0 0 0 12 3 1 0 0 0 0 13 5 1 0 0 0 0 14 16 2 0 0 0 0 15 10 2 0 0 0 0 16 11 1 0 0 0 0 17 14 1 0 0 0 0 18 17 1 0 0 0 0 8 4 1 0 0 0 0 15 14 1 0 0 0 0 M END > (S0516) S0516 > (S0516) 4-Amino-4'-methoxy-1,1'-biphenyl-3-carboxylic acid > (S0516) 861389-72-2 > (S0516) AC; AM; BP > (S0516) [1,1'-Biphenyl]-3-carboxylic acid, 4-amino-4'-methoxy- > (S0516) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 3.2875 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 -0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 0.6458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 2.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 -0.9875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 4 2 2 0 0 0 0 5 1 1 0 0 0 0 6 14 2 0 0 0 0 7 12 1 0 0 0 0 8 1 2 0 0 0 0 9 2 1 0 0 0 0 10 5 1 0 0 0 0 11 5 2 0 0 0 0 12 9 2 0 0 0 0 13 10 2 0 0 0 0 14 11 1 0 0 0 0 15 3 1 0 0 0 0 16 1 1 0 0 0 0 17 7 1 0 0 0 0 13 6 1 0 0 0 0 3 7 2 0 0 0 0 M END > (S0517) S0517 > (S0517) 3',4'-Dichloro-1,1'-biphenyl-4-carboxylic acid > (S0517) 7111-64-0 > (S0517) AC; HA; BP > (S0517) [1,1'-Biphenyl]-4-carboxylic acid, 3',4'-dichloro- > (S0517) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 2.5792 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 1.0500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 -0.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 2.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 -0.5792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 4 1 0 0 0 0 6 8 1 0 0 0 0 7 1 2 0 0 0 0 8 5 2 0 0 0 0 9 14 1 0 0 0 0 10 3 2 0 0 0 0 11 13 2 0 0 0 0 12 5 1 0 0 0 0 13 7 1 0 0 0 0 14 12 2 0 0 0 0 15 6 1 0 0 0 0 16 3 1 0 0 0 0 17 7 1 0 0 0 0 18 9 1 0 0 0 0 11 4 1 0 0 0 0 6 9 2 0 0 0 0 M END > (S0521) S0521 > (S0521) 4-Amino-3',4'-dichloro-1,1'-biphenyl-3-carboxylic acid > (S0521) 885268-22-4 > (S0521) BP > (S0521) [1,1'-Biphenyl]-3-carboxylic acid, 4-amino-3',4'-dichloro- > (S0521) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 3.2667 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 1.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 2.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 0.5750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 10 2 0 0 0 0 5 2 2 0 0 0 0 6 1 2 0 0 0 0 7 3 1 0 0 0 0 8 3 2 0 0 0 0 9 7 2 0 0 0 0 10 8 1 0 0 0 0 11 5 1 0 0 0 0 12 1 1 0 0 0 0 13 11 1 0 0 0 0 14 2 1 0 0 0 0 15 14 2 0 0 0 0 16 15 1 0 0 0 0 9 4 1 0 0 0 0 11 16 2 0 0 0 0 M END > (S0522) S0522 > (S0522) 3'-Chloro-1,1'-biphenyl-4-carboxylic acid > (S0522) 5728-43-8 > (S0522) AC; HA; BP > (S0522) [1,1'-Biphenyl]-4-carboxylic acid, 3'-chloro- > (S0522) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 2.5750 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 1.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 -0.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 2.2458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6958 0.9958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 1 2 0 0 0 0 6 4 1 0 0 0 0 7 3 2 0 0 0 0 8 6 2 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 11 3 1 0 0 0 0 12 5 1 0 0 0 0 13 8 1 0 0 0 0 14 13 1 0 0 0 0 15 6 1 0 0 0 0 16 15 2 0 0 0 0 17 16 1 0 0 0 0 9 4 1 0 0 0 0 13 17 2 0 0 0 0 M END > (S0525) S0525 > (S0525) 4-Amino-3'-chloro-1,1'-biphenyl-3-carboxylic acid > (S0525) 885268-24-6 > (S0525) HA; BP > (S0525) [1,1'-Biphenyl]-3-carboxylic acid, 4-amino-3'-chloro- > (S0525) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 0.4375 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 3.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 -1.4042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 1.0708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 14 2 0 0 0 0 5 1 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 6 2 0 0 0 0 9 8 1 0 0 0 0 10 2 2 0 0 0 0 11 3 1 0 0 0 0 12 3 2 0 0 0 0 13 11 2 0 0 0 0 14 12 1 0 0 0 0 15 2 1 0 0 0 0 16 8 1 0 0 0 0 17 7 1 0 0 0 0 7 9 2 0 0 0 0 13 4 1 0 0 0 0 M END > (S0526) S0526 > (S0526) 3',5'-Dichloro-1,1'-biphenyl-4-carboxylic acid > (S0526) 190911-79-6 > (S0526) AC; HA; BP > (S0526) [1,1'-Biphenyl]-4-carboxylic acid, 3',5'-dichloro- > (S0526) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 2.5792 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 2.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 0.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 2.7333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 1.4833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 -0.9917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 2 2 0 0 0 0 6 1 2 0 0 0 0 7 4 2 0 0 0 0 8 4 1 0 0 0 0 9 7 1 0 0 0 0 10 8 2 0 0 0 0 11 10 1 0 0 0 0 12 3 2 0 0 0 0 13 14 2 0 0 0 0 14 6 1 0 0 0 0 15 3 1 0 0 0 0 16 6 1 0 0 0 0 17 9 1 0 0 0 0 18 10 1 0 0 0 0 13 5 1 0 0 0 0 9 11 2 0 0 0 0 M END > (S0529) S0529 > (S0529) 4-Amino-3',5'-dichloro-1,1'-biphenyl-3-carboxylic acid > (S0529) 885268-26-8 > (S0529) AC; AM; HA; BP > (S0529) [1,1'-Biphenyl]-3-carboxylic acid, 4-amino-3',5'-dichloro- > (S0529) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.4458 0.5750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7250 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 1.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 1.4083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1708 0.1625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 1.1625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 2.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 6 1 0 0 0 0 4 2 1 0 0 0 0 5 4 2 0 0 0 0 6 13 2 0 0 0 0 7 5 1 0 0 0 0 8 3 2 0 0 0 0 9 1 1 0 0 0 0 10 1 1 0 0 0 0 11 1 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 7 1 0 0 0 0 15 7 2 0 0 0 0 16 3 1 0 0 0 0 17 2 2 0 0 0 0 18 19 2 0 0 0 0 19 17 1 0 0 0 0 18 5 1 0 0 0 0 12 6 1 0 0 0 0 M END > (S0530) S0530 > (S0530) 3'-(Trifluoromethyl)-1,1'-biphenyl-4-carboxylic acid > (S0530) 195457-70-6 > (S0530) AC; FL; BP > (S0530) [1,1'-Biphenyl]-4-carboxylic acid, 3'-(trifluoromethyl)- > (S0530) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 2.8250 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 0.9958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1042 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 1.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1708 0.5750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 1.5750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 1.8208 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -0.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 2.2458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 3 2 0 0 0 0 6 8 1 0 0 0 0 7 1 2 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 10 4 2 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 13 2 1 0 0 0 0 14 2 1 0 0 0 0 15 2 1 0 0 0 0 16 4 1 0 0 0 0 17 7 1 0 0 0 0 18 20 1 0 0 0 0 19 9 1 0 0 0 0 20 19 2 0 0 0 0 11 5 1 0 0 0 0 18 6 2 0 0 0 0 M END > (S0533) S0533 > (S0533) 4-Amino-3'-(trifluoromethyl)-1,1'-biphenyl-3-carboxylic acid > (S0533) 885268-28-0 > (S0533) AC; AM; FL; BP > (S0533) [1,1'-Biphenyl]-3-carboxylic acid, 4-amino-3'-(trifluoromethyl)- > (S0533) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 3.4542 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 1.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 2.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 10 2 0 0 0 0 5 1 2 0 0 0 0 6 2 2 0 0 0 0 7 3 1 0 0 0 0 8 3 2 0 0 0 0 9 7 2 0 0 0 0 10 8 1 0 0 0 0 11 1 1 0 0 0 0 12 6 1 0 0 0 0 13 2 1 0 0 0 0 14 13 2 0 0 0 0 15 14 1 0 0 0 0 16 12 1 0 0 0 0 9 4 1 0 0 0 0 12 15 2 0 0 0 0 M END > (S0534) S0534 > (S0534) 3'-Methyl-1,1'-biphenyl-4-carboxylic acid > (S0534) 5278-33-6 > (S0534) AC; BP > (S0534) [1,1'-Biphenyl]-4-carboxylic acid, 3'-methyl- > (S0534) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 2.7542 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 1.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -0.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 2.2458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 1 2 0 0 0 0 6 4 1 0 0 0 0 7 3 2 0 0 0 0 8 6 2 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 11 3 1 0 0 0 0 12 5 1 0 0 0 0 13 8 1 0 0 0 0 14 6 1 0 0 0 0 15 14 2 0 0 0 0 16 15 1 0 0 0 0 17 13 1 0 0 0 0 9 4 1 0 0 0 0 13 16 2 0 0 0 0 M END > (S0537) S0537 > (S0537) 4-Amino-3'-methyl-1,1'-biphenyl-3-carboxylic acid > (S0537) 885268-30-4 > (S0537) AC; AM; BP > (S0537) [1,1'-Biphenyl]-3-carboxylic acid, 4-amino-3'-methyl- > (S0537) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 3.1792 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 1.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 2.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7958 0.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7958 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 10 2 0 0 0 0 5 2 2 0 0 0 0 6 1 2 0 0 0 0 7 3 1 0 0 0 0 8 3 2 0 0 0 0 9 7 2 0 0 0 0 10 8 1 0 0 0 0 11 1 1 0 0 0 0 12 5 1 0 0 0 0 13 12 1 0 0 0 0 14 2 1 0 0 0 0 15 14 2 0 0 0 0 16 15 1 0 0 0 0 17 13 1 0 0 0 0 9 4 1 0 0 0 0 12 16 2 0 0 0 0 M END > (S0538) S0538 > (S0538) 3'-Methoxy-1,1'-biphenyl-4-carboxylic acid > (S0538) 5783-36-8 > (S0538) AC; BP > (S0538) [1,1'-Biphenyl]-4-carboxylic acid, 3'-methoxy- > (S0538) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 2.4667 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 1.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 -0.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 2.2458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7958 0.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7958 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 1 2 0 0 0 0 6 4 1 0 0 0 0 7 3 2 0 0 0 0 8 6 2 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 11 3 1 0 0 0 0 12 5 1 0 0 0 0 13 8 1 0 0 0 0 14 13 1 0 0 0 0 15 6 1 0 0 0 0 16 15 2 0 0 0 0 17 16 1 0 0 0 0 18 14 1 0 0 0 0 9 4 1 0 0 0 0 13 17 2 0 0 0 0 M END > (S0539) S0539 > (S0539) 4-Amino-3'-methoxy-1,1'-biphenyl-3-carboxylic acid > (S0539) 438190-81-9 > (S0539) AC; AM; BP > (S0539) [1,1'-Biphenyl]-3-carboxylic acid, 4-amino-3'-methoxy- > (S0539) true $$$$ -ISIS- 11270914432D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.0750 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8375 0.3750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 1.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 2.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 11 1 0 0 0 0 6 1 2 0 0 0 0 7 3 1 0 0 0 0 8 2 2 0 0 0 0 9 6 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 4 2 0 0 0 0 13 4 1 0 0 0 0 14 2 1 0 0 0 0 7 9 2 0 0 0 0 10 5 2 0 0 0 0 M END > (S0541) S0541 > (S0541) 4-Thien-2-ylbenzoic acid > (S0541) 29886-62-2 > (S0541) AC; HC > (S0541) Benzoic acid, 4-(2-thienyl)- > (S0541) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 2.0417 0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0875 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8375 0.6958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 0.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 -0.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 2.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 2 2 0 0 0 0 6 4 1 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 6 1 0 0 0 0 10 3 2 0 0 0 0 11 13 2 0 0 0 0 12 8 1 0 0 0 0 13 7 1 0 0 0 0 14 3 1 0 0 0 0 15 7 1 0 0 0 0 5 11 1 0 0 0 0 9 12 2 0 0 0 0 M END > (S0544) S0544 > (S0544) 2-Amino-5-thien-2-ylbenzoic acid > (S0544) 885268-32-6 > (S0544) AC; AM; HC > (S0544) Benzoic acid, 2-amino-5-(2-thienyl)- > (S0544) true $$$$ -ISIS- 12091012012D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.0750 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 -0.8667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8375 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 1.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 2.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 11 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 1 0 0 0 0 8 7 2 0 0 0 0 9 2 2 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 5 2 0 0 0 0 13 5 1 0 0 0 0 14 2 1 0 0 0 0 8 3 1 0 0 0 0 10 4 2 0 0 0 0 M END > (S0546) S0546 > (S0546) 4-Thien-3-ylbenzoic acid > (S0546) 29886-64-4 > (S0546) HC > (S0546) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 2.0542 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 -0.4542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8375 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 0.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 -0.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 2.1958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 2 2 0 0 0 0 6 1 2 0 0 0 0 7 8 1 0 0 0 0 8 4 2 0 0 0 0 9 4 1 0 0 0 0 10 9 2 0 0 0 0 11 3 2 0 0 0 0 12 13 2 0 0 0 0 13 6 1 0 0 0 0 14 3 1 0 0 0 0 15 6 1 0 0 0 0 12 5 1 0 0 0 0 7 10 1 0 0 0 0 M END > (S0548) S0548 > (S0548) 2-Amino-5-thien-3-ylbenzoic acid > (S0548) 885268-34-8 > (S0548) AC; AM; HC > (S0548) Benzoic acid, 2-amino-5-(3-thienyl)- > (S0548) true $$$$ -ISIS- 11270914432D 17 17 0 0 0 0 0 0 0 0999 V2000 1.4917 -0.3750 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.4917 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 -0.3667 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4917 -1.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 -0.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 2.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 -0.3917 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -0.6500 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 7 1 0 0 0 0 7 5 1 0 0 0 0 8 1 1 0 0 0 0 9 1 2 0 0 0 0 10 1 2 0 0 0 0 11 6 2 0 0 0 0 12 4 2 0 0 0 0 13 5 2 0 0 0 0 14 7 2 0 0 0 0 16 17 2 0 0 0 0 17 13 1 0 0 0 0 6 4 1 0 0 0 0 16 14 1 0 0 0 0 M CHG 2 8 -1 15 1 M END > (S0550) S0550 > (S0550) Sodium 3,4-dioxo-3,4-dihydronaphthalene-1-sulfonate > (S0550) 521-24-4 > (S0550) MI > (S0550) 1,2-Naphthoquinone-4-sulfonic acid, sodium salt > (S0550) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 3.2667 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 1.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 2.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 -0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 -0.9875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 9 2 0 0 0 0 4 3 1 0 0 0 0 5 1 2 0 0 0 0 6 2 1 0 0 0 0 7 2 2 0 0 0 0 8 6 2 0 0 0 0 9 7 1 0 0 0 0 10 4 1 0 0 0 0 11 4 2 0 0 0 0 12 1 1 0 0 0 0 13 14 2 0 0 0 0 14 11 1 0 0 0 0 15 10 2 0 0 0 0 16 13 1 0 0 0 0 8 3 1 0 0 0 0 15 13 1 0 0 0 0 M END > (S0552) S0552 > (S0552) 4'-Chloro-1,1'-biphenyl-4-carboxylic acid > (S0552) 5748-41-4 > (S0552) AC; HA; BP > (S0552) [1,1'-Biphenyl]-4-carboxylic acid, 4'-chloro- > (S0552) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 0.8667 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 -2.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0667 -1.5375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0792 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 0.4833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 -2.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2875 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 8 2 0 0 0 0 8 6 1 0 0 0 0 9 8 1 0 0 0 0 10 4 1 0 0 0 0 11 4 1 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 5 1 0 0 0 0 15 5 1 0 0 0 0 7 2 1 0 0 0 0 M END > (S0553) S0553 > (S0553) 3,5-Di-tert-butylaniline > (S0553) 2380-36-1 > (S0553) AM > (S0553) Benzenamine, 3,5-bis(1,1-dimethylethyl)- > (S0553) true $$$$ -ISIS- 11270914432D 12 13 0 0 0 0 0 0 0 0999 V2000 3.6000 -0.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 0.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8000 -0.3542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7875 -1.8167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 2 1 0 0 0 0 7 4 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 9 2 0 0 0 0 11 8 1 0 0 0 0 12 10 1 0 0 0 0 3 5 1 0 0 0 0 12 11 2 0 0 0 0 M END > (S0554) S0554 > (S0554) 3-Phenyl-1,2,4-thiadiazol-5-amine > (S0554) 17467-15-1 > (S0554) AM; HC > (S0554) 1,2,4-Thiadiazol-5-amine, 3-phenyl- > (S0554) true $$$$ -ISIS- 11270914432D 12 13 0 0 0 0 0 0 0 0999 V2000 3.3667 -0.9875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 -1.7292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6875 -0.9292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -2.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 9 2 0 0 0 0 11 8 1 0 0 0 0 12 10 1 0 0 0 0 5 4 1 0 0 0 0 12 11 2 0 0 0 0 M END > (S0555) S0555 > (S0555) 5-Phenyl-1,2,4-thiadiazol-3-amine > (S0555) 27182-54-3 > (S0555) AM; HC > (S0555) 1,2,4-Thiadiazol-3-amine, 5-phenyl- > (S0555) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 1.3292 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1208 2.2958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 1.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 0.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9083 2.3125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 1 2 0 0 0 0 6 2 2 0 0 0 0 7 13 1 0 0 0 0 8 3 1 0 0 0 0 9 2 1 0 0 0 0 10 1 1 0 0 0 0 12 4 1 0 0 0 0 13 12 1 0 0 0 0 14 10 1 0 0 0 0 15 9 1 0 0 0 0 3 6 1 0 0 0 0 8 7 1 0 0 0 0 M END > (S0556) S0556 > (S0556) 6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride > (S0556) 2328-12-3 > (S0556) AM; HC > (S0556) Isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-, hydrochloride > (S0556) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 1.6792 -1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7375 -2.9000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -0.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -3.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -2.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 3 1 0 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 13 6 2 0 0 0 0 14 8 2 0 0 0 0 15 11 1 0 0 0 0 16 13 1 0 0 0 0 17 15 1 0 0 0 0 18 16 2 0 0 0 0 4 5 1 0 0 0 0 14 18 1 0 0 0 0 M END > (S0557) S0557 > (S0557) Ethyl 2-amino-4-(2-chlorophenyl)thiophene-3-carboxylate > (S0557) 325724-66-1 > (S0557) AC; AM; HA; HC > (S0557) 3-Thiophenecarboxylic acid, 2-amino-4-(2-chlorophenyl)-, ethyl ester > (S0557) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 2.0542 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 -2.4667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 -0.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -2.9167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 -1.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 2.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 7 1 0 0 0 0 9 8 2 0 0 0 0 10 7 2 0 0 0 0 11 14 2 0 0 0 0 12 6 2 0 0 0 0 13 3 1 0 0 0 0 14 10 1 0 0 0 0 15 6 1 0 0 0 0 16 9 1 0 0 0 0 17 11 1 0 0 0 0 18 15 1 0 0 0 0 19 18 1 0 0 0 0 4 5 1 0 0 0 0 9 11 1 0 0 0 0 M END > (S0558) S0558 > (S0558) Ethyl 2-amino-4-(3,4-dimethylphenyl)thiophene-3-carboxylate > (S0558) 307511-65-5 > (S0558) AC; AM; HC > (S0558) 3-Thiophenecarboxylic acid, 2-amino-4-(3,4-dimethylphenyl)-, ethyl ester > (S0558) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 1.7000 -1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 -2.9000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 -0.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -3.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 -2.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 1.6500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8542 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 14 1 0 0 0 0 14 11 2 0 0 0 0 15 10 1 0 0 0 0 16 13 1 0 0 0 0 17 12 1 0 0 0 0 18 17 1 0 0 0 0 4 5 1 0 0 0 0 15 13 2 0 0 0 0 M END > (S0559) S0559 > (S0559) Ethyl 2-amino-4-(4-fluorophenyl)thiophene-3-carboxylate > (S0559) 35978-33-7 > (S0559) AC; AM; FL; HC > (S0559) 3-Thiophenecarboxylic acid, 2-amino-4-(4-fluorophenyl)-, ethyl ester > (S0559) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 2.4417 -1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6292 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 -2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -3.0792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6333 0.5458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0625 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 -0.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 -1.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 10 6 2 0 0 0 0 11 3 1 0 0 0 0 12 7 1 0 0 0 0 13 7 2 0 0 0 0 14 13 1 0 0 0 0 15 12 2 0 0 0 0 16 6 1 0 0 0 0 17 8 1 0 0 0 0 18 8 1 0 0 0 0 19 8 1 0 0 0 0 20 16 1 0 0 0 0 21 20 1 0 0 0 0 4 5 1 0 0 0 0 15 9 1 0 0 0 0 M END > (S0560) S0560 > (S0560) Ethyl 2-amino-4-(4-tert-butylphenyl)thiophene-3-carboxylate > (S0560) 307511-84-8 > (S0560) AC; AM; HC > (S0560) 3-Thiophenecarboxylic acid, 2-amino-4-[4-(1,1-dimethylethyl)phenyl]-, ethyl ester > (S0560) true $$$$ -ISIS- 07201111452D 12 13 0 0 0 0 0 0 0 0999 V2000 0.1875 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 -0.1292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6125 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 0.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1375 2.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 1.9458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3458 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5708 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9333 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 10 1 0 0 0 0 5 3 1 0 0 0 0 11 12 1 0 0 0 0 M END > (S0561) S0561 > (S0561) 2-Amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide > (S0561) 77651-38-8 > (S0561) AM; HC > (S0561) true $$$$ -ISIS- 12091012012D 14 15 0 0 0 0 0 0 0 0999 V2000 3.4375 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -2.2667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 -1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -1.8042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 0.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 -0.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 5 3 1 0 0 0 0 13 14 1 0 0 0 0 M END > (S0562) S0562 > (S0562) 2-Amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide > (S0562) - > (S0562) AM; HC > (S0562) true $$$$ -ISIS- 07201111452D 13 14 0 0 0 0 0 0 0 0999 V2000 2.8000 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -2.2875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 -0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 0.4958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9792 -1.8167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 -1.6542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3333 -1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 6 3 0 0 0 0 8 3 1 0 0 0 0 9 4 1 0 0 0 0 10 2 1 0 0 0 0 11 8 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 4 5 1 0 0 0 0 12 9 1 0 0 0 0 M END > (S0563) S0563 > (S0563) 2-Amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile > (S0563) - > (S0563) AM; HC > (S0563) true $$$$ -ISIS- 12091012012D 17 19 0 0 0 0 0 0 0 0999 V2000 3.0042 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 1.2125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 0.8125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 -0.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 -1.4792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -2.0167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6875 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5875 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4000 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 4 2 0 0 0 0 8 6 1 0 0 0 0 9 8 2 0 0 0 0 10 2 1 0 0 0 0 11 6 1 0 0 0 0 12 11 1 0 0 0 0 13 10 2 0 0 0 0 14 10 1 0 0 0 0 15 14 2 0 0 0 0 16 13 1 0 0 0 0 17 15 1 0 0 0 0 3 5 1 0 0 0 0 7 9 1 0 0 0 0 16 17 2 0 0 0 0 M END > (S0564) S0564 > (S0564) 4-Hydrazino-5-phenylthieno[2,3-d]pyrimidine > (S0564) 113246-86-9 > (S0564) HC > (S0564) true $$$$ -ISIS- 12091012012D 18 20 0 0 0 0 0 0 0 0999 V2000 1.9792 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 0.7708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 0.3708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 -1.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -1.9167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -2.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -3.0042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 4 2 0 0 0 0 8 6 1 0 0 0 0 9 2 1 0 0 0 0 10 8 2 0 0 0 0 11 6 1 0 0 0 0 12 9 2 0 0 0 0 13 9 1 0 0 0 0 14 16 1 0 0 0 0 15 11 1 0 0 0 0 16 13 2 0 0 0 0 17 12 1 0 0 0 0 18 14 1 0 0 0 0 3 5 1 0 0 0 0 7 10 1 0 0 0 0 17 14 2 0 0 0 0 M END > (S0565) S0565 > (S0565) 5-(4-Chlorophenyl)-4-hydrazinothieno[2,3-d]pyrimidine > (S0565) - > (S0565) HC > (S0565) true $$$$ -ISIS- 12091012012D 19 21 0 0 0 0 0 0 0 0999 V2000 1.8000 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 0.9833 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 0.5833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -0.8292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1375 -0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 -1.7042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 -2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5167 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 4 2 0 0 0 0 8 6 1 0 0 0 0 9 2 1 0 0 0 0 10 8 2 0 0 0 0 11 6 1 0 0 0 0 12 9 2 0 0 0 0 13 9 1 0 0 0 0 14 11 1 0 0 0 0 15 16 1 0 0 0 0 16 13 2 0 0 0 0 17 12 1 0 0 0 0 18 15 1 0 0 0 0 19 18 1 0 0 0 0 3 5 1 0 0 0 0 7 10 1 0 0 0 0 17 15 2 0 0 0 0 M END > (S0566) S0566 > (S0566) 4-Hydrazino-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine > (S0566) - > (S0566) HC > (S0566) true $$$$ -ISIS- 07201111452D 19 21 0 0 0 0 0 0 0 0999 V2000 1.1792 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 0.9708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 0.5708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1333 -0.8292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8542 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -1.7042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 -2.2542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 2 1 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 7 1 0 0 0 0 10 6 1 0 0 0 0 11 9 2 0 0 0 0 12 10 2 0 0 0 0 13 6 2 0 0 0 0 14 16 2 0 0 0 0 15 7 1 0 0 0 0 16 13 1 0 0 0 0 17 15 1 0 0 0 0 18 12 1 0 0 0 0 19 14 1 0 0 0 0 3 5 1 0 0 0 0 8 11 1 0 0 0 0 12 14 1 0 0 0 0 M END > (S0567) S0567 > (S0567) 5-(3,4-Dimethylphenyl)-4-hydrazinothieno[2,3-d]pyrimidine > (S0567) - > (S0567) AM; HC > (S0567) true $$$$ -ISIS- 12091012012D 14 16 0 0 0 0 0 0 0 0999 V2000 0.9875 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 -0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 1.0458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 0.6458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 -0.7667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 -2.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1375 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 2 2 0 0 0 0 7 1 2 0 0 0 0 8 9 2 0 0 0 0 9 7 1 0 0 0 0 10 6 1 0 0 0 0 11 4 1 0 0 0 0 12 10 1 0 0 0 0 13 5 1 0 0 0 0 14 13 1 0 0 0 0 5 4 2 0 0 0 0 8 6 1 0 0 0 0 11 14 1 0 0 0 0 M END > (S0568) S0568 > (S0568) 4-Hydrazino-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine > (S0568) 303798-10-9 > (S0568) HC > (S0568) true $$$$ -ISIS- 12091012012D 16 18 0 0 0 0 0 0 0 0999 V2000 1.8167 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 0.7708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.3708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 -1.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4875 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -1.9167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 -2.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 -0.0167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3042 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 5 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 2 0 0 0 0 7 1 2 0 0 0 0 8 10 2 0 0 0 0 9 4 1 0 0 0 0 10 7 1 0 0 0 0 11 3 1 0 0 0 0 12 6 1 0 0 0 0 13 9 1 0 0 0 0 14 12 1 0 0 0 0 15 11 1 0 0 0 0 16 15 1 0 0 0 0 3 4 2 0 0 0 0 6 8 1 0 0 0 0 13 15 1 0 0 0 0 M END > (S0569) S0569 > (S0569) 4-Hydrazino-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine > (S0569) - > (S0569) HC > (S0569) true $$$$ -ISIS- 12091012012D 13 13 0 0 0 0 0 0 0 0999 V2000 3.5625 -2.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 -1.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -2.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -3.5667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 0.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 9 1 0 0 0 0 6 4 2 0 0 0 0 7 4 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 11 1 0 0 0 0 11 1 1 0 0 0 0 12 5 1 0 0 0 0 13 12 1 0 0 0 0 8 5 2 0 0 0 0 M END > (S0570) S0570 > (S0570) 2-Chloro-N-(4-methoxyphenyl)acetamide > (S0570) 22303-36-2 > (S0570) AM > (S0570) true $$$$ -ISIS- 12091012012D 13 13 0 0 0 0 0 0 0 0999 V2000 3.9417 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 -1.3667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -0.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 -0.7792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 2 0 0 0 0 6 4 2 0 0 0 0 7 8 1 0 0 0 0 8 1 1 0 0 0 0 9 6 1 0 0 0 0 10 11 1 0 0 0 0 11 3 2 0 0 0 0 12 10 2 0 0 0 0 13 9 1 0 0 0 0 12 6 1 0 0 0 0 M END > (S0571) S0571 > (S0571) 2-Chloro-N-(3-methoxyphenyl)acetamide > (S0571) 17641-08-6 > (S0571) AM > (S0571) true $$$$ -ISIS- 12091012012D 12 12 0 0 0 0 0 0 0 0999 V2000 2.8500 0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 0.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 1.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 0.4833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -3.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 9 1 0 0 0 0 6 4 2 0 0 0 0 7 4 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 11 1 0 0 0 0 11 1 1 0 0 0 0 12 5 1 0 0 0 0 8 5 2 0 0 0 0 M END > (S0572) S0572 > (S0572) 2-Chloro-N-(4-methylphenyl)acetamide > (S0572) 16634-82-5 > (S0572) HA > (S0572) true $$$$ -ISIS- 12091012012D 19 19 0 0 0 0 0 0 0 0999 V2000 1.8292 -1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -2.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 0.0708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0875 -2.3167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9417 -2.4792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8875 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 -0.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 1.8583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 -3.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 0 3 9 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 1 2 0 0 0 0 10 3 2 0 0 0 0 11 6 2 0 0 0 0 12 13 1 0 0 0 0 13 6 1 0 0 0 0 14 8 1 0 0 0 0 15 7 1 0 0 0 0 16 7 1 0 0 0 0 17 7 1 0 0 0 0 18 8 1 0 0 0 0 19 8 1 0 0 0 0 2 10 1 0 0 0 0 M END > (S0573) S0573 > (S0573) 2-Chloro-N-(3,5-di-tert-butylphenyl)acetamide > (S0573) - > (S0573) HA > (S0573) true $$$$ -ISIS- 12091012012D 16 17 0 0 0 0 0 0 0 0999 V2000 2.5167 -0.7625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 -1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 -2.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 -1.9875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -0.8917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 0.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 -0.3167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2250 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5125 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3167 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 2 1 0 0 0 0 7 6 1 0 0 0 0 8 3 1 0 0 0 0 9 7 2 0 0 0 0 10 11 1 0 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 13 8 2 0 0 0 0 14 13 1 0 0 0 0 15 12 2 0 0 0 0 16 14 2 0 0 0 0 5 4 1 0 0 0 0 15 16 1 0 0 0 0 M END > (S0574) S0574 > (S0574) 2-Chloro-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide > (S0574) - > (S0574) HA; HC > (S0574) true $$$$ -ISIS- 12091012012D 16 17 0 0 0 0 0 0 0 0999 V2000 2.6667 -0.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 0.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 0.2333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 -0.5292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3750 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -1.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 -0.8417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 6 1 0 0 0 0 8 3 1 0 0 0 0 9 7 2 0 0 0 0 10 11 1 0 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 13 8 2 0 0 0 0 14 13 1 0 0 0 0 15 12 2 0 0 0 0 16 14 2 0 0 0 0 4 5 1 0 0 0 0 15 16 1 0 0 0 0 M END > (S0575) S0575 > (S0575) 2-Chloro-N-(5-phenyl-1,2,4-thiadiazol-3-yl)acetamide > (S0575) - > (S0575) HA; HC > (S0575) true $$$$ -ISIS- 07201111452D 15 16 0 0 0 0 0 0 0 0999 V2000 3.5167 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 -2.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 -1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 -0.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 1.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 -0.1375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 12 1 0 0 0 0 8 1 1 0 0 0 0 9 4 2 0 0 0 0 10 2 1 0 0 0 0 11 8 2 0 0 0 0 12 11 1 0 0 0 0 13 11 1 0 0 0 0 14 15 1 0 0 0 0 15 4 1 0 0 0 0 6 5 1 0 0 0 0 10 13 2 0 0 0 0 M END > (S0576) S0576 > (S0576) N-(1,3-benzodioxol-5-ylmethyl)-2-chloroacetamide > (S0576) 40023-03-8 > (S0576) HA; HC > (S0576) true $$$$ -ISIS- 12091012012D 11 11 0 0 0 0 0 0 0 0999 V2000 1.3917 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -0.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 -1.0417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1625 -1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6250 -2.1792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8542 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 9 1 0 0 0 0 5 1 2 0 0 0 0 6 3 1 0 0 0 0 7 5 1 0 0 0 0 8 2 2 0 0 0 0 9 1 1 0 0 0 0 10 11 1 0 0 0 0 11 2 1 0 0 0 0 6 7 2 0 0 0 0 M END > (S0577) S0577 > (S0577) 2-Chloro-N-(2-furylmethyl)acetamide > (S0577) 40914-13-4 > (S0577) HA; FU > (S0577) true $$$$ -ISIS- 12091012012D 11 11 0 0 0 0 0 0 0 0999 V2000 3.9167 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -0.7667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 -0.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -0.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 -1.1917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9625 -1.9375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 6 1 0 0 0 0 5 2 1 0 0 0 0 6 5 1 0 0 0 0 7 8 1 0 0 0 0 8 1 1 0 0 0 0 9 4 1 0 0 0 0 10 6 1 0 0 0 0 11 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > (S0578) S0578 > (S0578) 2-Chloro-N-(tetrahydrofuran-2-ylmethyl)acetamide > (S0578) [39089-62-8] > (S0578) HA; HC > (S0578) true $$$$ -ISIS- 12091012012D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.3333 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1125 0.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 2.4750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7625 1.6625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 0.6583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 2 2 0 0 0 0 6 1 2 0 0 0 0 7 3 2 0 0 0 0 8 6 1 0 0 0 0 9 1 1 0 0 0 0 10 8 2 0 0 0 0 11 6 1 0 0 0 0 12 13 1 0 0 0 0 13 3 1 0 0 0 0 10 5 1 0 0 0 0 M END > (S0579) S0579 > (S0579) 2-Chloro-N-(3-chloro-4-fluorophenyl)acetamide > (S0579) 96980-64-2 > (S0579) HA > (S0579) true $$$$ -ISIS- 12091012012D 12 12 0 0 0 0 0 0 0 0999 V2000 4.0542 -1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -1.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -0.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 -0.0750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 -1.3042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7625 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 9 2 0 0 0 0 6 5 1 0 0 0 0 7 4 1 0 0 0 0 8 4 2 0 0 0 0 9 8 1 0 0 0 0 10 7 2 0 0 0 0 11 12 1 0 0 0 0 12 1 1 0 0 0 0 5 10 1 0 0 0 0 M END > (S0580) S0580 > (S0580) 2-Chloro-N-(4-chlorophenyl)acetamide > (S0580) 3289-75-6 > (S0580) HA > (S0580) true $$$$ -ISIS- 12091012012D 21 22 0 0 0 0 0 0 0 0999 V2000 2.0042 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 -1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.5375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -2.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -1.4667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -0.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 -2.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 -0.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -2.1000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4125 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 8 2 0 0 0 0 12 7 1 0 0 0 0 13 14 1 0 0 0 0 14 8 1 0 0 0 0 15 9 1 0 0 0 0 16 9 2 0 0 0 0 17 12 1 0 0 0 0 18 17 1 0 0 0 0 19 16 1 0 0 0 0 20 15 2 0 0 0 0 21 19 2 0 0 0 0 5 4 1 0 0 0 0 20 21 1 0 0 0 0 M END > (S0581) S0581 > (S0581) Ethyl 2-[(chloroacetyl)amino]-4-phenylthiophene-3-carboxylate > (S0581) - > (S0581) HA; HC > (S0581) true $$$$ -ISIS- 12091012012D 22 23 0 0 0 0 0 0 0 0999 V2000 1.9542 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 0.9083 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 -0.3042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2125 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 -1.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 0.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 -1.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -0.0292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6458 0.1083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 8 2 0 0 0 0 12 9 2 0 0 0 0 13 9 1 0 0 0 0 14 7 1 0 0 0 0 15 16 1 0 0 0 0 16 13 2 0 0 0 0 17 12 1 0 0 0 0 18 15 1 0 0 0 0 19 20 1 0 0 0 0 20 8 1 0 0 0 0 21 14 1 0 0 0 0 22 21 1 0 0 0 0 5 4 1 0 0 0 0 17 15 2 0 0 0 0 M END > (S0582) S0582 > (S0582) Ethyl 2-[(chloroacetyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate > (S0582) - > (S0582) HA; HC > (S0582) true $$$$ -ISIS- 12091012012D 23 24 0 0 0 0 0 0 0 0999 V2000 2.9750 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.0750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 -2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 -0.9667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0917 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2125 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 0.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 -2.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 0.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4375 -1.7417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 8 1 0 0 0 0 10 6 1 0 0 0 0 11 9 2 0 0 0 0 12 8 2 0 0 0 0 13 16 2 0 0 0 0 14 7 2 0 0 0 0 15 10 2 0 0 0 0 16 12 1 0 0 0 0 17 7 1 0 0 0 0 18 19 1 0 0 0 0 19 10 1 0 0 0 0 20 11 1 0 0 0 0 21 13 1 0 0 0 0 22 17 1 0 0 0 0 23 22 1 0 0 0 0 5 4 1 0 0 0 0 11 13 1 0 0 0 0 M END > (S0583) S0583 > (S0583) Ethyl 2-[(chloroacetyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate > (S0583) - > (S0583) HA; HC > (S0583) true $$$$ -ISIS- 12091012012D 22 23 0 0 0 0 0 0 0 0999 V2000 2.8292 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4125 -2.3917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 -2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -1.2542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 -0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 -0.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -2.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1125 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 0.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 -1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1000 -2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3125 -0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 -1.3000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2917 -1.9667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7125 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8042 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 8 2 0 0 0 0 12 9 2 0 0 0 0 13 9 1 0 0 0 0 14 7 1 0 0 0 0 15 16 1 0 0 0 0 16 13 2 0 0 0 0 17 12 1 0 0 0 0 18 15 1 0 0 0 0 19 20 1 0 0 0 0 20 8 1 0 0 0 0 21 14 1 0 0 0 0 22 21 1 0 0 0 0 5 4 1 0 0 0 0 17 15 2 0 0 0 0 M END > (S0584) S0584 > (S0584) Ethyl 2-[(chloroacetyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate > (S0584) - > (S0584) FL; HA; HC > (S0584) true $$$$ -ISIS- 12091012012D 14 14 0 0 0 0 0 0 0 0999 V2000 3.5917 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -2.3542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -1.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 0.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 -1.7792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 6 2 0 0 0 0 6 3 1 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 10 1 0 0 0 0 10 1 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 6 1 0 0 0 0 14 4 1 0 0 0 0 11 2 2 0 0 0 0 M END > (S0585) S0585 > (S0585) N-(3-acetylphenyl)-2-chloroacetamide > (S0585) - > (S0585) AK; HA > (S0585) true $$$$ -ISIS- 12091012012D 15 16 0 0 0 0 0 0 0 0999 V2000 1.2042 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 -0.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -0.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 -2.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 -1.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5042 -0.9917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2208 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 -1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 5 1 0 0 0 0 4 1 2 0 0 0 0 5 6 1 0 0 0 0 6 2 2 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 3 2 0 0 0 0 10 4 1 0 0 0 0 11 10 2 0 0 0 0 12 13 1 0 0 0 0 13 3 1 0 0 0 0 14 7 1 0 0 0 0 15 14 1 0 0 0 0 15 8 1 0 0 0 0 11 6 1 0 0 0 0 M END > (S0586) S0586 > (S0586) 2-Chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide > (S0586) - > (S0586) HA; HC > (S0586) true $$$$ -ISIS- 12091012012D 12 12 0 0 0 0 0 0 0 0999 V2000 3.5667 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 -2.1167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -0.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 -1.5292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 2 0 0 0 0 5 3 2 0 0 0 0 6 5 1 0 0 0 0 7 8 1 0 0 0 0 8 1 1 0 0 0 0 9 10 2 0 0 0 0 10 3 1 0 0 0 0 11 9 1 0 0 0 0 12 6 1 0 0 0 0 6 11 2 0 0 0 0 M END > (S0587) S0587 > (S0587) 2-Chloro-N-(3-methylphenyl)acetamide > (S0587) 32428-61-8 > (S0587) HA > (S0587) true $$$$ -ISIS- 12091012012D 15 15 0 0 0 0 0 0 0 0999 V2000 0.5792 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -1.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2250 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 0.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 -0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 -1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 -1.5792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -0.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7292 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 2 1 0 0 0 0 6 10 2 0 0 0 0 7 5 1 0 0 0 0 8 5 2 0 0 0 0 9 7 2 0 0 0 0 10 8 1 0 0 0 0 11 13 1 0 0 0 0 12 6 1 0 0 0 0 13 3 1 0 0 0 0 14 12 1 0 0 0 0 15 14 1 0 0 0 0 9 6 1 0 0 0 0 M END > (S0588) S0588 > (S0588) 3-Chloro-N-(4-ethoxyphenyl)propanamide > (S0588) - > (S0588) HA > (S0588) true $$$$ -ISIS- 12091012012D 14 14 0 0 0 0 0 0 0 0999 V2000 1.7667 0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 -0.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 0.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 -0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 -1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9125 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4583 0.6958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -2.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -2.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 2 1 0 0 0 0 6 10 2 0 0 0 0 7 5 1 0 0 0 0 8 5 2 0 0 0 0 9 7 2 0 0 0 0 10 8 1 0 0 0 0 11 13 1 0 0 0 0 12 6 1 0 0 0 0 13 3 1 0 0 0 0 14 12 1 0 0 0 0 9 6 1 0 0 0 0 M END > (S0589) S0589 > (S0589) 3-Chloro-N-(4-methoxyphenyl)propanamide > (S0589) 22303-36-2 > (S0589) HA > (S0589) true $$$$ -ISIS- 12091012012D 14 14 0 0 0 0 0 0 0 0999 V2000 1.7542 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 -0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 0.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 0.2833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 -0.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 -2.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 5 2 0 0 0 0 8 10 1 0 0 0 0 9 7 1 0 0 0 0 10 4 1 0 0 0 0 11 12 1 0 0 0 0 12 3 2 0 0 0 0 13 11 2 0 0 0 0 14 9 1 0 0 0 0 13 7 1 0 0 0 0 M END > (S0590) S0590 > (S0590) 3-Chloro-N-(3-methoxyphenyl)propanamide > (S0590) 17641-08-6 > (S0590) HA > (S0590) true $$$$ -ISIS- 07201111452D 13 13 0 0 0 0 0 0 0 0999 V2000 1.7667 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -0.7542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 0.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 0.4875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 2 1 0 0 0 0 6 10 2 0 0 0 0 7 5 1 0 0 0 0 8 5 2 0 0 0 0 9 7 2 0 0 0 0 10 8 1 0 0 0 0 11 12 1 0 0 0 0 12 3 1 0 0 0 0 13 6 1 0 0 0 0 9 6 1 0 0 0 0 M END > (S0591) S0591 > (S0591) 3-Chloro-N-(4-methylphenyl)propanamide > (S0591) - > (S0591) HA > (S0591) true $$$$ -ISIS- 07201111452D 20 20 0 0 0 0 0 0 0 0999 V2000 2.8542 -1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 -1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 0.0833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 -2.4167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2792 0.0583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1417 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 1.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 1.3125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 -2.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6917 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 0 3 9 1 0 0 0 0 4 1 1 0 0 0 0 5 6 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 1 2 0 0 0 0 10 3 2 0 0 0 0 11 5 1 0 0 0 0 12 5 2 0 0 0 0 13 14 1 0 0 0 0 14 11 1 0 0 0 0 15 8 1 0 0 0 0 16 7 1 0 0 0 0 17 7 1 0 0 0 0 18 7 1 0 0 0 0 19 8 1 0 0 0 0 20 8 1 0 0 0 0 2 10 1 0 0 0 0 M END > (S0592) S0592 > (S0592) 3-Chloro-N-(3,5-di-tert-butylphenyl)propanamide > (S0592) - > (S0592) HA > (S0592) true $$$$ -ISIS- 12091012012D 16 16 0 0 0 0 0 0 0 0999 V2000 1.4292 0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -0.3917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -2.0667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5667 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 0.8500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8542 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 -1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 8 2 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 2 1 0 0 0 0 10 9 1 0 0 0 0 11 9 2 0 0 0 0 12 13 1 0 0 0 0 13 5 1 0 0 0 0 14 3 1 0 0 0 0 15 3 1 0 0 0 0 16 3 1 0 0 0 0 7 4 1 0 0 0 0 M END > (S0593) S0593 > (S0593) N-(4-tert-butylphenyl)-3-chloropropanamide > (S0593) - > (S0593) HA > (S0593) true $$$$ -ISIS- 12091012012D 13 13 0 0 0 0 0 0 0 0999 V2000 1.7667 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -0.7167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 0.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -2.3167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 -1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 0.5250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 2 1 0 0 0 0 6 10 1 0 0 0 0 7 6 1 0 0 0 0 8 5 2 0 0 0 0 9 5 1 0 0 0 0 10 9 2 0 0 0 0 11 8 1 0 0 0 0 12 13 1 0 0 0 0 13 3 1 0 0 0 0 6 11 2 0 0 0 0 M END > (S0594) S0594 > (S0594) 3-Chloro-N-(4-fluorophenyl)propanamide > (S0594) 56767-37-4 > (S0594) FL; HA > (S0594) true $$$$ -ISIS- 12091012012D 14 14 0 0 0 0 0 0 0 0999 V2000 1.4167 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 0.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -0.7667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 0.2833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 2 1 0 0 0 0 9 5 1 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 10 1 0 0 0 0 13 11 2 0 0 0 0 14 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > (S0595) S0595 > (S0595) 3-Chloro-N-(2-phenylethyl)propanamide > (S0595) - > (S0595) HA > (S0595) true $$$$ -ISIS- 12091012012D 16 17 0 0 0 0 0 0 0 0999 V2000 4.0042 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 -1.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 -0.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -1.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 -1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 -0.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 -1.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9958 -0.1417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 13 1 0 0 0 0 8 1 1 0 0 0 0 9 2 1 0 0 0 0 10 2 2 0 0 0 0 11 3 1 0 0 0 0 12 8 2 0 0 0 0 13 12 1 0 0 0 0 14 12 1 0 0 0 0 15 16 1 0 0 0 0 16 9 1 0 0 0 0 6 5 1 0 0 0 0 11 14 2 0 0 0 0 M END > (S0596) S0596 > (S0596) N-(1,3-benzodioxol-5-ylmethyl)-3-chloropropanamide > (S0596) - > (S0596) HA; HC > (S0596) true $$$$ -ISIS- 12091012012D 22 23 0 0 0 0 0 0 0 0999 V2000 2.7250 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 0.2458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -0.8417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -2.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 0.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -2.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5125 -0.5292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7958 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 -0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2250 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5125 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 8 1 0 0 0 0 12 8 2 0 0 0 0 13 7 1 0 0 0 0 14 15 1 0 0 0 0 15 11 1 0 0 0 0 16 9 2 0 0 0 0 17 9 1 0 0 0 0 18 13 1 0 0 0 0 19 18 1 0 0 0 0 20 16 1 0 0 0 0 21 17 2 0 0 0 0 22 21 1 0 0 0 0 5 4 1 0 0 0 0 20 22 2 0 0 0 0 M END > (S0597) S0597 > (S0597) Ethyl 2-[(3-chloropropanoyl)amino]-4-phenylthiophene-3-carboxylate > (S0597) - > (S0597) HA; HC > (S0597) true $$$$ -ISIS- 12091012012D 23 24 0 0 0 0 0 0 0 0999 V2000 2.8000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 -2.0625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -0.9750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 0.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6667 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -2.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 -1.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 0.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -0.6792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.0167 -1.2917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 8 1 0 0 0 0 12 8 2 0 0 0 0 13 9 1 0 0 0 0 14 9 2 0 0 0 0 15 7 1 0 0 0 0 16 17 2 0 0 0 0 17 14 1 0 0 0 0 18 13 2 0 0 0 0 19 16 1 0 0 0 0 20 21 1 0 0 0 0 21 11 1 0 0 0 0 22 15 1 0 0 0 0 23 22 1 0 0 0 0 5 4 1 0 0 0 0 18 16 1 0 0 0 0 M END > (S0598) S0598 > (S0598) Ethyl 4-(4-chlorophenyl)-2-[(3-chloropropanoyl)amino]thiophene-3-carboxylate > (S0598) - > (S0598) HA; HC > (S0598) true $$$$ -ISIS- 12091012012D 24 25 0 0 0 0 0 0 0 0999 V2000 2.6667 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -2.0792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1375 -0.9792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6875 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1208 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 -0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 0.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 -2.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 0.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9000 -1.2917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 6 1 0 0 0 0 10 8 1 0 0 0 0 11 10 2 0 0 0 0 12 8 2 0 0 0 0 13 17 2 0 0 0 0 14 7 2 0 0 0 0 15 9 1 0 0 0 0 16 9 2 0 0 0 0 17 12 1 0 0 0 0 18 7 1 0 0 0 0 19 20 1 0 0 0 0 20 15 1 0 0 0 0 21 11 1 0 0 0 0 22 13 1 0 0 0 0 23 18 1 0 0 0 0 24 23 1 0 0 0 0 5 4 1 0 0 0 0 11 13 1 0 0 0 0 M END > (S0599) S0599 > (S0599) Ethyl 2-[(3-chloropropanoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate > (S0599) - > (S0599) HA; HC > (S0599) true $$$$ -ISIS- 12091012012D 23 24 0 0 0 0 0 0 0 0999 V2000 2.6167 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 -2.2667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 -1.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8000 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 -0.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5125 -1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 -2.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0625 0.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 -0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 -2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4000 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9292 -1.0542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2167 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4625 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 8 1 0 0 0 0 12 8 2 0 0 0 0 13 9 1 0 0 0 0 14 9 2 0 0 0 0 15 7 1 0 0 0 0 16 14 1 0 0 0 0 17 13 2 0 0 0 0 18 16 2 0 0 0 0 19 20 1 0 0 0 0 20 11 1 0 0 0 0 21 15 1 0 0 0 0 22 18 1 0 0 0 0 23 21 1 0 0 0 0 5 4 1 0 0 0 0 17 18 1 0 0 0 0 M END > (S0600) S0600 > (S0600) Ethyl 2-[(3-chloropropanoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate > (S0600) - > (S0600) HA; HC > (S0600) true $$$$ -ISIS- 07201111452D 23 24 0 0 0 0 0 0 0 0999 V2000 2.6042 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 -2.2667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 -1.0417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8000 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6375 -0.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5042 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8042 -2.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4000 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 -1.6292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8042 -0.8417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2167 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 8 1 0 0 0 0 12 8 2 0 0 0 0 13 9 1 0 0 0 0 14 9 2 0 0 0 0 15 7 1 0 0 0 0 16 17 2 0 0 0 0 17 14 1 0 0 0 0 18 13 2 0 0 0 0 19 16 1 0 0 0 0 20 21 1 0 0 0 0 21 11 1 0 0 0 0 22 15 1 0 0 0 0 23 22 1 0 0 0 0 5 4 1 0 0 0 0 18 16 1 0 0 0 0 M END > (S0601) S0601 > (S0601) Ethyl 2-[(3-chloropropanoyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate > (S0601) - > (S0601) FL; HA; HC > (S0601) true $$$$ -ISIS- 12091012012D 21 22 0 0 0 0 0 0 0 0999 V2000 2.7792 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 -2.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -2.8792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 -2.8417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -2.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 -0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6375 -2.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 -1.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 -1.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -0.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 -1.7042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3625 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6500 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 4 1 0 0 0 0 11 7 2 0 0 0 0 12 8 1 0 0 0 0 13 8 2 0 0 0 0 14 7 1 0 0 0 0 15 9 1 0 0 0 0 16 10 1 0 0 0 0 17 18 1 0 0 0 0 18 12 1 0 0 0 0 19 14 1 0 0 0 0 20 16 1 0 0 0 0 21 19 1 0 0 0 0 4 3 2 0 0 0 0 16 15 1 0 0 0 0 M END > (S0602) S0602 > (S0602) Ethyl 2-[(3-chloropropanoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate > (S0602) - > (S0602) HA; HC > (S0602) true $$$$ -ISIS- 11270914432D 8 8 0 0 0 0 0 0 0 0999 V2000 2.5167 -1.5542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -0.2417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 -1.0542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 2 2 0 0 0 0 6 2 1 0 0 0 0 7 6 1 0 0 0 0 8 3 1 0 0 0 0 5 4 1 0 0 0 0 M END > (S0603) S0603 > (S0603) 4-(Chloromethyl)-2-methyl-1,3-thiazole > (S0603) 39238-07-8 > (S0603) HA; HC > (S0603) Thiazole, 4-(chloromethyl)-2-methyl- > (S0603) true $$$$ -ISIS- 07201111452D 24 26 0 0 0 0 0 0 0 0999 V2000 3.5500 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -2.9875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -3.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -2.9792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -3.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 -3.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7375 -4.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6958 -4.2792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 1.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 6 1 0 0 0 0 6 4 2 0 0 0 0 7 1 1 0 0 0 0 8 7 3 0 0 0 0 9 4 1 0 0 0 0 10 5 1 0 0 0 0 11 2 1 0 0 0 0 12 9 1 0 0 0 0 13 9 2 0 0 0 0 14 10 2 0 0 0 0 15 10 1 0 0 0 0 16 18 1 0 0 0 0 17 21 2 0 0 0 0 18 15 2 0 0 0 0 19 14 1 0 0 0 0 20 12 2 0 0 0 0 21 13 1 0 0 0 0 22 16 1 0 0 0 0 23 17 1 0 0 0 0 24 23 1 0 0 0 0 3 5 2 0 0 0 0 17 20 1 0 0 0 0 19 16 2 0 0 0 0 M END > (S0605) S0605 > (S0605) 6-(4-Chlorophenyl)-2-mercapto-4-(4-methoxyphenyl)nicotinonitrile > (S0605) - > (S0605) HC; SH > (S0605) true $$$$ -ISIS- 12091012012D 24 26 0 0 0 0 0 0 0 0999 V2000 4.0167 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -2.9042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4375 -0.8167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 -2.5167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2875 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 -0.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -2.8875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 2.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 7 3 1 0 0 0 0 8 1 1 0 0 0 0 9 8 3 0 0 0 0 10 13 1 0 0 0 0 11 2 1 0 0 0 0 12 7 1 0 0 0 0 13 6 1 0 0 0 0 14 7 2 0 0 0 0 15 4 1 0 0 0 0 16 11 1 0 0 0 0 17 11 2 0 0 0 0 18 19 2 0 0 0 0 19 17 1 0 0 0 0 20 16 2 0 0 0 0 21 18 1 0 0 0 0 22 10 1 0 0 0 0 23 10 1 0 0 0 0 24 21 1 0 0 0 0 3 6 1 0 0 0 0 20 18 1 0 0 0 0 12 10 1 0 0 0 0 M END > (S0606) S0606 > (S0606) 2-Mercapto-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile > (S0606) - > (S0606) AK; HC; SH > (S0606) true $$$$ -ISIS- 12091012012D 22 24 0 0 0 0 0 0 0 0999 V2000 3.5542 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -3.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 -1.3292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -3.0292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7000 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -3.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 -0.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 -3.4000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4875 -3.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 0.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 8 3 0 0 0 0 10 12 1 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 7 2 0 0 0 0 14 3 1 0 0 0 0 15 4 1 0 0 0 0 16 10 1 0 0 0 0 17 10 1 0 0 0 0 18 14 1 0 0 0 0 19 14 2 0 0 0 0 20 19 1 0 0 0 0 21 18 2 0 0 0 0 22 20 2 0 0 0 0 2 6 1 0 0 0 0 11 10 1 0 0 0 0 21 22 1 0 0 0 0 M END > (S0607) S0607 > (S0607) 2-Mercapto-7,7-dimethyl-5-oxo-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile > (S0607) - > (S0607) AK; HC; SH > (S0607) true $$$$ -ISIS- 12091012012D 22 25 0 0 0 0 0 0 0 0999 V2000 2.1875 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 -0.9042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.9000 -2.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 -1.9875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 0.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -2.1500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1000 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0500 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0500 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2958 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 6 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 8 2 0 0 0 0 10 3 1 0 0 0 0 11 6 2 0 0 0 0 12 5 1 0 0 0 0 13 8 1 0 0 0 0 14 9 1 0 0 0 0 15 10 1 0 0 0 0 16 10 2 0 0 0 0 17 13 1 0 0 0 0 18 14 1 0 0 0 0 19 16 1 0 0 0 0 20 15 2 0 0 0 0 21 19 2 0 0 0 0 22 17 1 0 0 0 0 9 7 1 0 0 0 0 4 5 2 0 0 0 0 18 22 1 0 0 0 0 21 20 1 0 0 0 0 M END > (S0609) S0609 > (S0609) 2-Mercapto-3-phenyl-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one > (S0609) 59898-71-4 > (S0609) HC; SH > (S0609) true $$$$ -ISIS- 07201111452D 22 25 0 0 0 0 0 0 0 0999 V2000 1.6167 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 -1.4375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.6292 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 -2.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 -2.5167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 -0.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 -0.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 -2.6792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 7 2 0 0 0 0 10 7 1 0 0 0 0 11 2 1 0 0 0 0 12 6 2 0 0 0 0 13 10 1 0 0 0 0 14 5 1 0 0 0 0 15 10 2 0 0 0 0 16 13 1 0 0 0 0 17 15 1 0 0 0 0 18 11 2 0 0 0 0 19 11 1 0 0 0 0 20 19 2 0 0 0 0 21 18 1 0 0 0 0 22 20 1 0 0 0 0 9 8 1 0 0 0 0 4 5 2 0 0 0 0 17 16 2 0 0 0 0 21 22 2 0 0 0 0 M END > (S0610) S0610 > (S0610) 5-(2-Furyl)-2-mercapto-3-phenylthieno[2,3-d]pyrimidin-4(3H)-one > (S0610) - > (S0610) HC; SH > (S0610) true $$$$ -ISIS- 12091012012D 23 26 0 0 0 0 0 0 0 0999 V2000 0.4667 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -2.0542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.4792 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -3.3042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 -3.1417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 -0.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0875 -0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -0.8167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 -3.3042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0250 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 8 1 0 0 0 0 12 8 2 0 0 0 0 13 11 1 0 0 0 0 14 2 1 0 0 0 0 15 6 2 0 0 0 0 16 12 1 0 0 0 0 17 5 1 0 0 0 0 18 13 1 0 0 0 0 19 14 1 0 0 0 0 20 14 2 0 0 0 0 21 20 1 0 0 0 0 22 19 2 0 0 0 0 23 21 2 0 0 0 0 10 9 1 0 0 0 0 4 5 2 0 0 0 0 16 13 2 0 0 0 0 22 23 1 0 0 0 0 M END > (S0611) S0611 > (S0611) 5-(5-methyl-2-furyl)-3-phenyl-2-sulfanylthieno[2,3-d]pyrimidin-4(3H)-one > (S0611) - > (S0611) HC; SH > (S0611) true $$$$ -ISIS- 11270914432D 14 15 0 0 0 0 0 0 0 0999 V2000 0.8875 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 0.1083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8875 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 1.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 0.1208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2583 0.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2583 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 5 2 0 0 0 0 8 3 2 0 0 0 0 9 4 1 0 0 0 0 10 6 1 0 0 0 0 11 10 2 0 0 0 0 12 10 1 0 0 0 0 13 5 1 0 0 0 0 14 12 1 0 0 0 0 8 11 1 0 0 0 0 4 7 1 0 0 0 0 M END > (S0612) S0612 > (S0612) 7-methoxy-4-methyl-2-quinolinethiol > (S0612) 52507-57-0 > (S0612) HC; SH; Q > (S0612) 2-quinolinethiol, 7-methoxy-4-methyl- > (S0612) true $$$$ -ISIS- 12091012012D 24 27 0 0 0 0 0 0 0 0999 V2000 1.7500 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -1.5542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.7500 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -2.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -2.6375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -0.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -2.8000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 7 2 0 0 0 0 10 2 1 0 0 0 0 11 7 1 0 0 0 0 12 6 2 0 0 0 0 13 5 1 0 0 0 0 14 11 2 0 0 0 0 15 11 1 0 0 0 0 16 15 2 0 0 0 0 17 14 1 0 0 0 0 18 16 1 0 0 0 0 19 10 2 0 0 0 0 20 10 1 0 0 0 0 21 18 1 0 0 0 0 22 19 1 0 0 0 0 23 20 2 0 0 0 0 24 23 1 0 0 0 0 9 8 1 0 0 0 0 4 5 2 0 0 0 0 17 18 2 0 0 0 0 22 24 2 0 0 0 0 M END > (S0613) S0613 > (S0613) 2-Mercapto-5-(4-methylphenyl)-3-phenylthieno[2,3-d]pyrimidin-4(3H)-one > (S0613) - > (S0613) HC; SH > (S0613) true $$$$ -ISIS- 12091012012D 24 27 0 0 0 0 0 0 0 0999 V2000 1.7500 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -1.9500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.7500 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -3.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -3.0292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -0.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -3.1875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 1.4333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 7 2 0 0 0 0 10 2 1 0 0 0 0 11 7 1 0 0 0 0 12 6 2 0 0 0 0 13 5 1 0 0 0 0 14 11 2 0 0 0 0 15 11 1 0 0 0 0 16 17 1 0 0 0 0 17 15 2 0 0 0 0 18 14 1 0 0 0 0 19 16 1 0 0 0 0 20 10 1 0 0 0 0 21 10 2 0 0 0 0 22 21 1 0 0 0 0 23 20 2 0 0 0 0 24 22 2 0 0 0 0 9 8 1 0 0 0 0 4 5 2 0 0 0 0 18 16 2 0 0 0 0 23 24 1 0 0 0 0 M END > (S0614) S0614 > (S0614) 5-(4-Fluorophenyl)-2-mercapto-3-phenylthieno[2,3-d]pyrimidin-4(3H)-one > (S0614) - > (S0614) FL; HC; SH > (S0614) true $$$$ -ISIS- 07201111452D 24 27 0 0 0 0 0 0 0 0999 V2000 1.7500 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -1.9667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.7500 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -3.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -3.0500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -0.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -3.2000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 1.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 7 2 0 0 0 0 10 2 1 0 0 0 0 11 7 1 0 0 0 0 12 6 2 0 0 0 0 13 5 1 0 0 0 0 14 11 2 0 0 0 0 15 11 1 0 0 0 0 16 17 1 0 0 0 0 17 15 2 0 0 0 0 18 14 1 0 0 0 0 19 16 1 0 0 0 0 20 10 1 0 0 0 0 21 10 2 0 0 0 0 22 21 1 0 0 0 0 23 20 2 0 0 0 0 24 22 2 0 0 0 0 9 8 1 0 0 0 0 4 5 2 0 0 0 0 18 16 2 0 0 0 0 23 24 1 0 0 0 0 M END > (S0615) S0615 > (S0615) 5-(4-Chlorophenyl)-2-mercapto-3-phenylthieno[2,3-d]pyrimidin-4(3H)-one > (S0615) - > (S0615) HC; SH > (S0615) true $$$$ -ISIS- 07201111452D 24 27 0 0 0 0 0 0 0 0999 V2000 1.7500 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -1.9667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.7500 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -3.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -3.0500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -0.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -3.2000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 -1.3667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 7 2 0 0 0 0 10 7 1 0 0 0 0 11 2 1 0 0 0 0 12 6 2 0 0 0 0 13 5 1 0 0 0 0 14 10 1 0 0 0 0 15 14 1 0 0 0 0 16 10 2 0 0 0 0 17 11 2 0 0 0 0 18 11 1 0 0 0 0 19 14 2 0 0 0 0 20 16 1 0 0 0 0 21 17 1 0 0 0 0 22 18 2 0 0 0 0 23 20 2 0 0 0 0 24 22 1 0 0 0 0 9 8 1 0 0 0 0 4 5 2 0 0 0 0 19 23 1 0 0 0 0 21 24 2 0 0 0 0 M END > (S0616) S0616 > (S0616) 5-(2-Chlorophenyl)-2-mercapto-3-phenylthieno[2,3-d]pyrimidin-4(3H)-one > (S0616) - > (S0616) HC; SH > (S0616) true $$$$ -ISIS- 12091012012D 25 28 0 0 0 0 0 0 0 0999 V2000 2.0167 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -1.5542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.0167 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -2.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -2.6375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 -1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -0.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 -2.8000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 7 2 0 0 0 0 10 7 1 0 0 0 0 11 10 1 0 0 0 0 12 2 1 0 0 0 0 13 6 2 0 0 0 0 14 11 2 0 0 0 0 15 5 1 0 0 0 0 16 10 2 0 0 0 0 17 18 2 0 0 0 0 18 16 1 0 0 0 0 19 14 1 0 0 0 0 20 12 1 0 0 0 0 21 12 2 0 0 0 0 22 17 1 0 0 0 0 23 20 2 0 0 0 0 24 21 1 0 0 0 0 25 24 2 0 0 0 0 9 8 1 0 0 0 0 4 5 2 0 0 0 0 14 17 1 0 0 0 0 23 25 1 0 0 0 0 M END > (S0617) S0617 > (S0617) 5-(3,4-Dimethylphenyl)-2-mercapto-3-phenylthieno[2,3-d]pyrimidin-4(3H)-one > (S0617) - > (S0617) HC; SH > (S0617) true $$$$ -ISIS- 11270914432D 12 13 0 0 0 0 0 0 0 0999 V2000 2.8500 -1.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -1.7000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 2 1 0 0 0 0 8 4 1 0 0 0 0 9 3 2 0 0 0 0 10 5 2 0 0 0 0 11 9 1 0 0 0 0 12 11 2 0 0 0 0 6 4 2 0 0 0 0 10 12 1 0 0 0 0 M END > (S0618) S0618 > (S0618) 4-Methylquinoline-2-thiol > (S0618) 4437-65-4 > (S0618) HC; SH; Q > (S0618) 2-Quinolinethiol, 4-methyl- > (S0618) true $$$$ -ISIS- 11270914432D 14 16 0 0 0 0 0 0 0 0999 V2000 2.5542 -1.1500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.3042 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 0.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 0.1833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 -2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -1.2167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 -3.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 3 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 9 1 0 0 0 0 9 6 2 0 0 0 0 10 2 1 0 0 0 0 11 6 1 0 0 0 0 12 9 1 0 0 0 0 13 11 2 0 0 0 0 14 13 1 0 0 0 0 4 5 1 0 0 0 0 7 8 2 0 0 0 0 12 14 2 0 0 0 0 M END > (S0619) S0619 > (S0619) [1,2,4]Triazolo[4,3-a]quinoline-1-thiol > (S0619) 35359-23-0 > (S0619) HC; SH > (S0619) [1,2,4]Triazolo[4,3-a]quinoline-1-thiol > (S0619) true $$$$ -ISIS- 11270914432D 15 17 0 0 0 0 0 0 0 0999 V2000 3.1542 -0.7750 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.6042 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 0.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 0.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 -0.8500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 3 2 0 0 0 0 7 2 1 0 0 0 0 8 9 1 0 0 0 0 9 4 2 0 0 0 0 10 3 1 0 0 0 0 11 4 1 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 14 11 2 0 0 0 0 15 14 1 0 0 0 0 6 5 1 0 0 0 0 7 8 2 0 0 0 0 13 15 2 0 0 0 0 M END > (S0620) S0620 > (S0620) 4-Methyl[1,2,4]triazolo[4,3-a]quinoline-1-thiol > (S0620) 35359-27-4 > (S0620) HC; SH > (S0620) [1,2,4]Triazolo[4,3-a]quinoline-1-thiol, 4-methyl- > (S0620) true $$$$ -ISIS- 11270914432D 15 17 0 0 0 0 0 0 0 0999 V2000 2.7042 -0.4542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.1542 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 0.8708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 0.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 -0.1792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -0.5292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 -3.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 3 2 0 0 0 0 7 2 1 0 0 0 0 8 4 2 0 0 0 0 9 4 1 0 0 0 0 10 3 1 0 0 0 0 11 9 2 0 0 0 0 12 9 1 0 0 0 0 13 12 2 0 0 0 0 14 11 1 0 0 0 0 15 13 1 0 0 0 0 7 8 1 0 0 0 0 6 5 1 0 0 0 0 14 15 2 0 0 0 0 M END > (S0621) S0621 > (S0621) 5-Phenyl[1,3]thiazolo[2,3-c][1,2,4]triazole-3-thiol > (S0621) 26542-65-4 > (S0621) HC; SH > (S0621) Thiazolo[2,3-c][1,2,4]triazole-3-thiol, 5-phenyl- > (S0621) true $$$$ -ISIS- 11270914432D 16 18 0 0 0 0 0 0 0 0999 V2000 2.4042 -0.1375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.8542 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 1.1833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 1.0208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 0.1333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 -0.2042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 -3.8667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 3 2 0 0 0 0 7 2 1 0 0 0 0 8 4 2 0 0 0 0 9 4 1 0 0 0 0 10 3 1 0 0 0 0 11 9 2 0 0 0 0 12 9 1 0 0 0 0 13 14 1 0 0 0 0 14 12 2 0 0 0 0 15 11 1 0 0 0 0 16 13 1 0 0 0 0 7 8 1 0 0 0 0 6 5 1 0 0 0 0 15 13 2 0 0 0 0 M END > (S0622) S0622 > (S0622) 5-(4-Chlorophenyl)[1,3]thiazolo[2,3-c][1,2,4]triazole-3-thiol > (S0622) 610276-80-7 > (S0622) HA; HC; SH > (S0622) Thiazolo[2,3-c][1,2,4]triazole-3-thiol, 5-(4-chlorophenyl)- > (S0622) true $$$$ -ISIS- 12091012012D 19 21 0 0 0 0 0 0 0 0999 V2000 0.3792 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6375 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 0.1833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9375 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 1.5750 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.9917 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 -0.1250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4375 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6958 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 2.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 0.6333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 2.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 3.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8958 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4625 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7125 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1708 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2833 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 8 2 0 0 0 0 10 4 2 0 0 0 0 11 6 1 0 0 0 0 12 5 1 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 15 8 1 0 0 0 0 16 9 1 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 19 17 1 0 0 0 0 9 7 1 0 0 0 0 3 6 2 0 0 0 0 19 18 1 0 0 0 0 M END > (S0625) S0625 > (S0625) 3-allyl-2-sulfanyl-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one > (S0625) - > (S0625) HC; SH > (S0625) true $$$$ -ISIS- 12091012012D 12 12 0 0 0 0 0 0 0 0999 V2000 0.6792 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 0.5833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8917 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 0.3583 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 3.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.2667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 4 3 0 0 0 0 7 3 1 0 0 0 0 8 2 1 0 0 0 0 9 5 1 0 0 0 0 10 7 2 0 0 0 0 11 12 1 0 0 0 0 12 7 1 0 0 0 0 8 9 2 0 0 0 0 M END > (S0626) S0626 > (S0626) 2-chloro-N-(3-cyano-2-thienyl)acetamide > (S0626) - > (S0626) HA; HC > (S0626) true $$$$ -ISIS- 07201111452D 18 19 0 0 0 0 0 0 0 0999 V2000 3.0250 0.8708 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.3667 0.8708 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.5375 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7000 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1125 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 1.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7000 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 2.3000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9375 0.8750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -0.5625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 11 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 5 2 0 0 0 0 7 14 2 0 0 0 0 8 1 1 0 0 0 0 9 1 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 4 2 0 0 0 0 13 3 2 0 0 0 0 14 13 1 0 0 0 0 15 6 1 0 0 0 0 16 7 1 0 0 0 0 17 4 1 0 0 0 0 18 17 1 0 0 0 0 10 2 1 0 0 0 0 6 7 1 0 0 0 0 M END > (S0627) S0627 > (S0627) 2-chloro-1-[4-(3,4-dichlorophenyl)-1-piperazinyl]-1-ethanone > (S0627) - > (S0627) HA; HC > (S0627) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 2.8292 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 1.5833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 0.1583 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7208 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7208 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1333 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 7 1 0 0 0 0 4 1 2 0 0 0 0 5 2 2 0 0 0 0 6 2 1 0 0 0 0 7 6 2 0 0 0 0 8 5 1 0 0 0 0 9 3 1 0 0 0 0 10 11 1 0 0 0 0 11 1 1 0 0 0 0 12 9 1 0 0 0 0 13 9 2 0 0 0 0 14 13 1 0 0 0 0 15 12 2 0 0 0 0 16 14 2 0 0 0 0 8 3 2 0 0 0 0 15 16 1 0 0 0 0 M END > (S0628) S0628 > (S0628) 1-[1,1'-biphenyl]-4-yl-2-bromo-1-ethanone > (S0628) 135-73-9 > (S0628) AK; HA; BP > (S0628) 2-bromo-4'-phenylacetophenone > (S0628) true $$$$ -ISIS- 07201111452D 16 17 0 0 0 0 0 0 0 0999 V2000 0.8167 0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 -0.4042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6125 -0.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 2.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 1.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 1.7958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9458 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3458 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 0.7625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 8 2 0 0 0 0 11 7 1 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 15 1 0 0 0 0 15 8 1 0 0 0 0 16 13 1 0 0 0 0 5 4 2 0 0 0 0 12 16 1 0 0 0 0 M END > (S0629) S0629 > (S0629) 2-[(2-chloroacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide > (S0629) - > (S0629) HA; HC > (S0629) true $$$$ -ISIS- 12091012012D 28 30 0 0 0 0 0 0 0 0999 V2000 1.5667 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -0.5125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 0.7583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 1.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 -0.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 -0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 -0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2583 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 1.9833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 0.8958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6708 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6708 -0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5083 -0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5083 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9125 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 16 1 0 0 0 0 11 7 2 0 0 0 0 12 8 1 0 0 0 0 13 8 2 0 0 0 0 14 9 2 0 0 0 0 15 9 1 0 0 0 0 16 15 2 0 0 0 0 17 14 1 0 0 0 0 18 10 1 0 0 0 0 19 7 1 0 0 0 0 20 21 1 0 0 0 0 21 12 1 0 0 0 0 22 18 2 0 0 0 0 23 18 1 0 0 0 0 24 19 1 0 0 0 0 25 24 1 0 0 0 0 26 23 2 0 0 0 0 27 22 1 0 0 0 0 28 26 1 0 0 0 0 5 4 1 0 0 0 0 17 10 2 0 0 0 0 27 28 2 0 0 0 0 M END > (S0630) S0630 > (S0630) ethyl 4-[1,1'-biphenyl]-4-yl-2-[(3-chloropropanoyl)amino]-3-thiophenecarboxylate > (S0630) - > (S0630) HA; HC > (S0630) true $$$$ -ISIS- 12091012012D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.8000 1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 0.6833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 2.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 2.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2125 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5750 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3875 0.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 1.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 1.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1875 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7833 -0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 9 1 0 0 0 0 5 1 2 0 0 0 0 6 2 2 0 0 0 0 7 3 1 0 0 0 0 8 3 2 0 0 0 0 9 12 2 0 0 0 0 10 1 1 0 0 0 0 11 7 2 0 0 0 0 12 8 1 0 0 0 0 13 14 1 0 0 0 0 14 2 1 0 0 0 0 15 10 1 0 0 0 0 16 15 1 0 0 0 0 11 9 1 0 0 0 0 M END > (S0631) S0631 > (S0631) ethyl 4-[(2-chloroacetyl)amino]benzoate > (S0631) 26226-72-2 > (S0631) AC; HA > (S0631) true $$$$ -ISIS- 07201111452D 15 17 0 0 0 0 0 0 0 0999 V2000 2.3792 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1500 0.7958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0542 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -0.4542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 -0.1917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 1.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 2.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2875 0.5083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1000 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 5 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 9 1 0 0 0 0 9 6 2 0 0 0 0 10 4 1 0 0 0 0 11 3 1 0 0 0 0 12 7 2 0 0 0 0 13 10 1 0 0 0 0 14 11 1 0 0 0 0 15 14 1 0 0 0 0 3 4 2 0 0 0 0 8 7 1 0 0 0 0 13 14 1 0 0 0 0 M END > (S0632) S0632 > (S0632) 7-methyl-4a,5,6,7,8,9a-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one > (S0632) - > (S0632) AM; HC > (S0632) true $$$$ -ISIS- 12091012012D 16 18 0 0 0 0 0 0 0 0999 V2000 -2.3958 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1333 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8333 2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 0.3750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2208 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3333 0.6958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 2.0833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4708 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0875 3.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 3.6458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8958 2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2958 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5625 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 2 0 0 0 0 8 5 2 0 0 0 0 9 7 1 0 0 0 0 10 3 1 0 0 0 0 11 10 1 0 0 0 0 12 5 1 0 0 0 0 13 8 1 0 0 0 0 14 9 1 0 0 0 0 15 12 1 0 0 0 0 16 14 1 0 0 0 0 8 4 1 0 0 0 0 15 13 1 0 0 0 0 6 9 2 0 0 0 0 M END > (S0633) S0633 > (S0633) 2-ethyl-4-hydrazino-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine > (S0633) - > (S0633) AM; HC > (S0633) true $$$$ -ISIS- 12091012012D 21 23 0 0 0 0 0 0 0 0999 V2000 -1.3958 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 -4.2167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0375 -2.9792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0375 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1750 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1750 -4.0625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6583 -3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6625 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 -1.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 -4.2167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4875 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 -2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 -2.9125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3333 -1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9708 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8208 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6333 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 7 2 0 0 0 0 10 7 1 0 0 0 0 11 4 2 0 0 0 0 12 6 1 0 0 0 0 13 10 1 0 0 0 0 14 5 1 0 0 0 0 15 14 1 0 0 0 0 16 15 2 0 0 0 0 17 13 1 0 0 0 0 18 10 2 0 0 0 0 19 13 2 0 0 0 0 20 18 1 0 0 0 0 21 20 2 0 0 0 0 8 9 1 0 0 0 0 6 3 2 0 0 0 0 21 19 1 0 0 0 0 M END > (S0635) S0635 > (S0635) 3-allyl-5-(2-chlorophenyl)-2-sulfanylthieno[2,3-d]pyrimidin-4(3H)-one > (S0635) - > (S0635) HA; HC; SH > (S0635) true $$$$ -ISIS- 12091012012D 21 23 0 0 0 0 0 0 0 0999 V2000 2.1250 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1250 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 -2.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -0.9000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.5542 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 -1.9792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 0.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 -2.1375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1208 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4583 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5375 2.0708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 7 2 0 0 0 0 10 7 1 0 0 0 0 11 4 2 0 0 0 0 12 6 1 0 0 0 0 13 5 1 0 0 0 0 14 13 1 0 0 0 0 15 10 2 0 0 0 0 16 10 1 0 0 0 0 17 14 2 0 0 0 0 18 19 1 0 0 0 0 19 16 2 0 0 0 0 20 15 1 0 0 0 0 21 18 1 0 0 0 0 8 9 1 0 0 0 0 6 3 2 0 0 0 0 18 20 2 0 0 0 0 M END > (S0636) S0636 > (S0636) 3-allyl-5-(4-fluorophenyl)-2-sulfanylthieno[2,3-d]pyrimidin-4(3H)-one > (S0636) - > (S0636) FL; HC; SH > (S0636) true $$$$ -ISIS- 11270914432D 11 12 0 0 0 0 0 0 0 0999 V2000 2.9417 -0.8417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9417 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3792 -0.8417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 2 1 0 0 0 0 7 2 1 0 0 0 0 8 3 2 0 0 0 0 9 4 2 0 0 0 0 10 8 1 0 0 0 0 11 10 2 0 0 0 0 7 5 2 0 0 0 0 9 11 1 0 0 0 0 M END > (S0637) S0637 > (S0637) 2-quinolinethiol > (S0637) 2637-37-8 > (S0637) HC; SH; Q > (S0637) 2-mercaptoquinoline > (S0637) true $$$$ -ISIS- 07201111452D 15 16 0 0 0 0 0 0 0 0999 V2000 1.3792 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 -0.7125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 1.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -0.7167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 0.9083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1958 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 3 1 0 0 0 0 10 6 1 0 0 0 0 11 7 1 0 0 0 0 12 7 2 0 0 0 0 13 12 1 0 0 0 0 14 11 2 0 0 0 0 15 13 2 0 0 0 0 4 5 1 0 0 0 0 15 14 1 0 0 0 0 M END > (S0638) S0638 > (S0638) 2-amino-4-phenyl-3-thiophenecarboxamide > (S0638) - > (S0638) AM; HC > (S0638) true $$$$ -ISIS- 07201111452D 17 19 0 0 0 0 0 0 0 0999 V2000 5.1292 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4042 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -0.4542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6625 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2167 -0.1042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4792 1.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7625 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1125 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 2.2458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 3.4208 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 6 2 0 0 0 0 9 2 1 0 0 0 0 10 8 1 0 0 0 0 11 9 2 0 0 0 0 12 9 1 0 0 0 0 13 6 1 0 0 0 0 14 16 1 0 0 0 0 15 11 1 0 0 0 0 16 12 2 0 0 0 0 17 14 1 0 0 0 0 3 5 1 0 0 0 0 7 10 2 0 0 0 0 15 14 2 0 0 0 0 M END > (S0639) S0639 > (S0639) 4-chloro-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine > (S0639) - > (S0639) FL; HA; HC > (S0639) true $$$$ -ISIS- 11270914432D 14 15 0 0 0 0 0 0 0 0999 V2000 1.2292 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 -0.4667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 1.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9375 2.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 2.6125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 6 2 0 0 0 0 8 2 1 0 0 0 0 9 11 1 0 0 0 0 10 4 2 0 0 0 0 11 6 1 0 0 0 0 12 5 2 0 0 0 0 13 10 1 0 0 0 0 14 13 2 0 0 0 0 5 3 1 0 0 0 0 12 14 1 0 0 0 0 M END > (S0640) S0640 > (S0640) 2-chloro-1-(2-methyl-1H-indol-3-yl)-1-ethanone > (S0640) 38693-08-2 > (S0640) AK; HA; HC; IN > (S0640) 1-ethanone, 2-chloro-1-(2-methyl-1H-indol-3-yl)- > (S0640) true $$$$ -ISIS- 12091012012D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.4583 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 0.4458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 1.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6958 0.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 1.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4583 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 1.8708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6958 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 6 1 0 0 0 0 5 1 2 0 0 0 0 6 3 2 0 0 0 0 7 1 1 0 0 0 0 8 5 1 0 0 0 0 9 2 1 0 0 0 0 10 2 2 0 0 0 0 11 5 1 0 0 0 0 12 11 2 0 0 0 0 13 14 1 0 0 0 0 14 9 1 0 0 0 0 15 7 1 0 0 0 0 16 15 1 0 0 0 0 8 16 1 0 0 0 0 12 6 1 0 0 0 0 M END > (S0641) S0641 > (S0641) 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide > (S0641) 42477-08-7 > (S0641) HA; HC > (S0641) true $$$$ -ISIS- 12091012012D 18 19 0 0 0 0 0 0 0 0999 V2000 1.1000 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -0.6667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 -0.0042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 2.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 1.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 1.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 1.4208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5958 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5958 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 8 2 0 0 0 0 11 7 1 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 15 1 0 0 0 0 15 8 1 0 0 0 0 16 11 1 0 0 0 0 17 12 1 0 0 0 0 18 13 1 0 0 0 0 4 5 2 0 0 0 0 17 18 1 0 0 0 0 M END > (S0642) S0642 > (S0642) methyl 2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate > (S0642) - > (S0642) HA; HC > (S0642) true $$$$ -ISIS- 12091012012D 22 23 0 0 0 0 0 0 0 0999 V2000 1.6042 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 -0.6750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -0.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6083 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 1.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5958 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 1.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 1.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0333 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0333 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 2.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 8 1 0 0 0 0 10 6 1 0 0 0 0 11 9 2 0 0 0 0 12 8 2 0 0 0 0 13 16 2 0 0 0 0 14 7 2 0 0 0 0 15 10 2 0 0 0 0 16 12 1 0 0 0 0 17 7 1 0 0 0 0 18 19 1 0 0 0 0 19 10 1 0 0 0 0 20 11 1 0 0 0 0 21 13 1 0 0 0 0 22 17 1 0 0 0 0 5 4 1 0 0 0 0 11 13 1 0 0 0 0 M END > (S0643) S0643 > (S0643) methyl 2-[(2-chloroacetyl)amino]-4-(3,4-dimethylphenyl)-3-thiophenecarboxylate > (S0643) - > (S0643) HA; HC > (S0643) true $$$$ -ISIS- 12091012012D 17 18 0 0 0 0 0 0 0 0999 V2000 1.2125 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 1.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 0.4958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1292 1.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 0.7208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 3.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9417 -0.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 2.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5375 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9500 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 -1.4417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 1.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 8 2 0 0 0 0 11 7 1 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 15 1 0 0 0 0 15 8 1 0 0 0 0 16 13 1 0 0 0 0 17 11 1 0 0 0 0 4 5 2 0 0 0 0 12 16 1 0 0 0 0 M END > (S0644) S0644 > (S0644) methyl 2-[(2-chloroacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate > (S0644) - > (S0644) HA; HC > (S0644) true $$$$ -ISIS- 12091012012D 14 16 0 0 0 0 0 0 0 0999 V2000 0.6417 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9000 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 -0.4667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 -0.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 1.2458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4375 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 2.2083 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2625 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5125 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0625 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 2 0 0 0 0 8 5 2 0 0 0 0 9 7 1 0 0 0 0 10 3 1 0 0 0 0 11 5 1 0 0 0 0 12 8 1 0 0 0 0 13 11 1 0 0 0 0 14 9 1 0 0 0 0 8 4 1 0 0 0 0 13 12 1 0 0 0 0 6 9 2 0 0 0 0 M END > (S0645) S0645 > (S0645) 2-methyl-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine-4-thiol > (S0645) - > (S0645) HC; SH > (S0645) true $$$$ -ISIS- 11270914432D 18 20 0 0 0 0 0 0 0 0999 V2000 2.9792 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 -1.7125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -1.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -0.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7375 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 0.9583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5208 1.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 6 2 0 0 0 0 9 2 1 0 0 0 0 10 8 1 0 0 0 0 11 9 2 0 0 0 0 12 9 1 0 0 0 0 13 6 1 0 0 0 0 14 15 1 0 0 0 0 15 12 2 0 0 0 0 16 11 1 0 0 0 0 17 14 1 0 0 0 0 18 17 1 0 0 0 0 3 5 1 0 0 0 0 7 10 2 0 0 0 0 16 14 2 0 0 0 0 M END > (S0646) S0646 > (S0646) 4-chloro-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine > (S0646) 312584-53-5 > (S0646) HA; HC; PM > (S0646) thieno[2,3-d]pyrimidine, 4-chloro-5-(4-methoxyphenyl)- > (S0646) true $$$$ -ISIS- 12091012012D 21 23 0 0 0 0 0 0 0 0999 V2000 4.1542 1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 0.0875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 1.3250 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.5792 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 0.2458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 2.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 0.0875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 2.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7375 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5750 2.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 3.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9125 3.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 4.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 7 2 0 0 0 0 10 7 1 0 0 0 0 11 4 2 0 0 0 0 12 6 1 0 0 0 0 13 5 1 0 0 0 0 14 13 1 0 0 0 0 15 10 2 0 0 0 0 16 10 1 0 0 0 0 17 14 2 0 0 0 0 18 16 2 0 0 0 0 19 15 1 0 0 0 0 20 18 1 0 0 0 0 21 20 1 0 0 0 0 8 9 1 0 0 0 0 6 3 2 0 0 0 0 20 19 2 0 0 0 0 M END > (S0647) S0647 > (S0647) 3-allyl-5-(4-methylphenyl)-2-sulfanylthieno[2,3-d]pyrimidin-4(3H)-one > (S0647) - > (S0647) HC; SH > (S0647) true $$$$ -ISIS- 11270914432D 16 18 0 0 0 0 0 0 0 0999 V2000 0.6500 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 -0.3792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -0.0667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 1.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 2.2958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5208 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7708 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 2 0 0 0 0 8 5 2 0 0 0 0 9 7 1 0 0 0 0 10 3 1 0 0 0 0 11 5 1 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 14 11 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 8 4 1 0 0 0 0 6 9 2 0 0 0 0 16 12 1 0 0 0 0 M END > (S0648) S0648 > (S0648) 4-chloro-2-ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine > (S0648) 401511-17-9 > (S0648) HA; HC; PM > (S0648) [1]benzothieno[2,3-d]pyrimidine, 4-chloro-2-ethyl-5,6,7,8-tetrahydro- > (S0648) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 1.2667 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5125 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 -0.6000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 0.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 2.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 1.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6333 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6333 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 2 1 0 0 0 0 9 6 2 0 0 0 0 10 6 1 0 0 0 0 11 5 1 0 0 0 0 12 7 2 0 0 0 0 13 7 1 0 0 0 0 14 10 1 0 0 0 0 15 14 1 0 0 0 0 16 12 1 0 0 0 0 17 13 2 0 0 0 0 18 17 1 0 0 0 0 5 4 1 0 0 0 0 18 16 2 0 0 0 0 M END > (S0649) S0649 > (S0649) ethyl 2-amino-5-methyl-4-phenyl-3-thiophenecarboxylate > (S0649) 4815-37-6 > (S0649) AC; AM; HC > (S0649) 3-thiophenecarboxylic acid, 2-amino-5-methyl-4-phenyl-, ethyl ester > (S0649) true $$$$ -ISIS- 07201111452D 17 19 0 0 0 0 0 0 0 0999 V2000 1.2875 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 -0.7292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 0.0208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 1.4333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1375 2.0208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9125 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 2.7708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9125 -0.4792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7375 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6333 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 2 1 0 0 0 0 8 5 2 0 0 0 0 9 8 1 0 0 0 0 10 4 1 0 0 0 0 11 3 1 0 0 0 0 12 5 1 0 0 0 0 13 10 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 9 1 0 0 0 0 17 15 1 0 0 0 0 3 6 1 0 0 0 0 7 9 2 0 0 0 0 11 15 1 0 0 0 0 M END > (S0650) S0650 > (S0650) 4-hydrazino-2,7-dimethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine > (S0650) - > (S0650) AM; HC > (S0650) true $$$$ -ISIS- 11270914432D 16 18 0 0 0 0 0 0 0 0999 V2000 2.3792 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 0.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 -0.8500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 2.7208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9875 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 6 2 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 6 1 0 0 0 0 11 4 2 0 0 0 0 12 10 2 0 0 0 0 13 5 2 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 11 1 0 0 0 0 5 4 1 0 0 0 0 8 14 2 0 0 0 0 15 16 2 0 0 0 0 M END > (S0655) S0655 > (S0655) 3-(1,3-benzothiazol-2-yl)aniline > (S0655) 41230-21-1 > (S0655) AM; HC > (S0655) benzenamine, 3-(2-benzothiazolyl)- > (S0655) true $$$$ -ISIS- 11270914432D 16 18 0 0 0 0 0 0 0 0999 V2000 3.2667 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -1.6375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -0.3042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5792 -1.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 6 2 0 0 0 0 8 6 1 0 0 0 0 9 11 1 0 0 0 0 10 9 1 0 0 0 0 11 8 2 0 0 0 0 12 7 1 0 0 0 0 13 4 2 0 0 0 0 14 5 2 0 0 0 0 15 14 1 0 0 0 0 16 13 1 0 0 0 0 5 4 1 0 0 0 0 12 9 2 0 0 0 0 15 16 2 0 0 0 0 M END > (S0656) S0656 > (S0656) 4-(1,3-benzothiazol-2-yl)aniline > (S0656) 6278-73-5 > (S0656) AM; HC > (S0656) benzenamine, 4-(2-benzothiazolyl)- > (S0656) true $$$$ -ISIS- 11270914432D 11 12 0 0 0 0 0 0 0 0999 V2000 3.2375 0.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9375 -0.1042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 -2.5792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 3 2 0 0 0 0 6 3 1 0 0 0 0 7 5 1 0 0 0 0 8 6 2 0 0 0 0 9 8 1 0 0 0 0 10 8 1 0 0 0 0 11 4 1 0 0 0 0 2 5 1 0 0 0 0 7 10 2 0 0 0 0 M END > (S0657) S0657 > (S0657) 2-methyl-1,3-benzothiazol-5-amine > (S0657) 13382-43-9 > (S0657) AM; HC > (S0657) 5-benzothiazolamine, 2-methyl- > (S0657) true $$$$ -ISIS- 07201111452D 20 21 0 0 0 0 0 0 0 0999 V2000 3.1042 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 -3.0167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 0.5958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5875 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -0.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -2.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3875 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3792 -1.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 10 6 2 0 0 0 0 11 3 1 0 0 0 0 12 7 1 0 0 0 0 13 7 2 0 0 0 0 14 13 1 0 0 0 0 15 12 2 0 0 0 0 16 6 1 0 0 0 0 17 8 1 0 0 0 0 18 8 1 0 0 0 0 19 8 1 0 0 0 0 20 16 1 0 0 0 0 4 5 1 0 0 0 0 15 9 1 0 0 0 0 M END > (S0658) S0658 > (S0658) methyl 2-amino-4-[4-(tert-butyl)phenyl]-3-thiophenecarboxylate > (S0658) 350989-95-6 > (S0658) AM; HC > (S0658) true $$$$ -ISIS- 07201111452D 17 18 0 0 0 0 0 0 0 0999 V2000 3.5292 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -3.0167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -0.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -2.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7875 -1.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 11 2 0 0 0 0 14 10 1 0 0 0 0 15 13 1 0 0 0 0 16 15 1 0 0 0 0 17 12 1 0 0 0 0 4 5 1 0 0 0 0 14 15 2 0 0 0 0 M END > (S0659) S0659 > (S0659) methyl 2-amino-4-(4-methylphenyl)-3-thiophenecarboxylate > (S0659) - > (S0659) AM; HC > (S0659) true $$$$ -ISIS- 12091012012D 18 19 0 0 0 0 0 0 0 0999 V2000 3.2167 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -2.7167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 0.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -2.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 -0.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1292 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 7 1 0 0 0 0 9 8 2 0 0 0 0 10 7 2 0 0 0 0 11 14 2 0 0 0 0 12 6 2 0 0 0 0 13 3 1 0 0 0 0 14 10 1 0 0 0 0 15 6 1 0 0 0 0 16 9 1 0 0 0 0 17 11 1 0 0 0 0 18 15 1 0 0 0 0 4 5 1 0 0 0 0 9 11 1 0 0 0 0 M END > (S0660) S0660 > (S0660) methyl 2-amino-4-(3,4-dimethylphenyl)-3-thiophenecarboxylate > (S0660) 350990-08-8 > (S0660) AM; HC > (S0660) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 3.4542 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -2.7167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 0.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 -2.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7167 -0.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 0.9000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 14 1 0 0 0 0 14 11 2 0 0 0 0 15 10 1 0 0 0 0 16 13 1 0 0 0 0 17 12 1 0 0 0 0 4 5 1 0 0 0 0 15 13 2 0 0 0 0 M END > (S0661) S0661 > (S0661) methyl 2-amino-4-(4-fluorophenyl)-3-thiophenecarboxylate > (S0661) 350997-12-5 > (S0661) AC; AM; FL; HC > (S0661) 3-thiophenecarboxylic acid, 2-amino-4-(4-fluorophenyl)-, methyl ester > (S0661) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 2.5542 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 -2.2542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 0.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 -0.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8875 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 -1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 9 1 0 0 0 0 13 10 1 0 0 0 0 14 11 1 0 0 0 0 15 13 1 0 0 0 0 5 3 1 0 0 0 0 14 15 1 0 0 0 0 M END > (S0662) S0662 > (S0662) methyl 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate > (S0662) 184174-81-0 > (S0662) AC; AM; HC > (S0662) 4H-cyclohepta[b]thiophene-3-carboxylic acid, 2-amino-5,6,7,8-tetrahydro-, methyl ester > (S0662) true $$$$ -ISIS- 12091012012D 14 14 0 0 0 0 0 0 0 0999 V2000 3.9167 -2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -1.7042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6250 -2.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 -0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 -3.7417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -0.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 9 1 0 0 0 0 6 4 2 0 0 0 0 7 4 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 11 1 0 0 0 0 11 1 1 0 0 0 0 12 5 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 8 5 2 0 0 0 0 M END > (S0664) S0664 > (S0664) 2-chloro-N-(4-ethoxyphenyl)acetamide > (S0664) 2153-08-4 > (S0664) HA > (S0664) true $$$$ -ISIS- 12091012012D 20 22 0 0 0 0 0 0 0 0999 V2000 0.4625 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 -1.9542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8375 1.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 1.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 2.9708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 2.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9625 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6125 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 6 2 0 0 0 0 10 9 1 0 0 0 0 11 7 2 0 0 0 0 12 13 1 0 0 0 0 13 7 1 0 0 0 0 14 6 1 0 0 0 0 15 14 2 0 0 0 0 16 4 2 0 0 0 0 17 5 2 0 0 0 0 18 15 1 0 0 0 0 19 16 1 0 0 0 0 20 17 1 0 0 0 0 4 5 1 0 0 0 0 18 10 2 0 0 0 0 19 20 2 0 0 0 0 M END > (S0665) S0665 > (S0665) N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloroacetamide > (S0665) - > (S0665) HA; HC > (S0665) true $$$$ -ISIS- 07201111452D 20 22 0 0 0 0 0 0 0 0999 V2000 1.4167 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 -1.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8875 0.2833 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1292 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7250 -0.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -1.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4667 -1.6250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6083 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2958 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 8 12 1 0 0 0 0 9 7 2 0 0 0 0 10 6 2 0 0 0 0 11 6 1 0 0 0 0 12 13 1 0 0 0 0 13 11 2 0 0 0 0 14 10 1 0 0 0 0 15 16 1 0 0 0 0 16 7 1 0 0 0 0 17 4 2 0 0 0 0 18 5 2 0 0 0 0 19 17 1 0 0 0 0 20 18 1 0 0 0 0 5 4 1 0 0 0 0 14 12 2 0 0 0 0 20 19 2 0 0 0 0 M END > (S0666) S0666 > (S0666) N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-chloroacetamide > (S0666) - > (S0666) HA; HC > (S0666) true $$$$ -ISIS- 12091012012D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.9333 1.6458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.7500 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0750 0.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2333 2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9458 2.2208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4958 0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1292 2.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 2 1 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 11 10 1 0 0 0 0 M END > (S0667) S0667 > (S0667) 1-(1-azepanyl)-2-chloro-1-ethanone > (S0667) 52227-33-5 > (S0667) HA; HC > (S0667) true $$$$ -ISIS- 12091012012D 21 23 0 0 0 0 0 0 0 0999 V2000 3.3625 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -0.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1125 -1.3250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5125 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5125 -0.9792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 0.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6333 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 6 2 0 0 0 0 10 9 1 0 0 0 0 11 7 1 0 0 0 0 12 7 2 0 0 0 0 13 15 1 0 0 0 0 14 6 1 0 0 0 0 15 11 1 0 0 0 0 16 14 2 0 0 0 0 17 4 2 0 0 0 0 18 5 2 0 0 0 0 19 16 1 0 0 0 0 20 17 1 0 0 0 0 21 18 1 0 0 0 0 5 4 1 0 0 0 0 10 19 2 0 0 0 0 21 20 2 0 0 0 0 M END > (S0668) S0668 > (S0668) N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-chloropropanamide > (S0668) - > (S0668) HA; HC > (S0668) true $$$$ -ISIS- 12091012012D 21 23 0 0 0 0 0 0 0 0999 V2000 0.6417 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 0.8708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 -0.3000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2083 3.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2083 2.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9208 3.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4833 3.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4958 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4958 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2833 3.4375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6333 3.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 0.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 8 1 0 0 0 0 7 1 1 0 0 0 0 8 13 1 0 0 0 0 9 6 1 0 0 0 0 10 6 2 0 0 0 0 11 7 1 0 0 0 0 12 7 2 0 0 0 0 13 14 2 0 0 0 0 14 12 1 0 0 0 0 15 11 2 0 0 0 0 16 17 1 0 0 0 0 17 9 1 0 0 0 0 18 4 2 0 0 0 0 19 5 2 0 0 0 0 20 18 1 0 0 0 0 21 19 1 0 0 0 0 4 5 1 0 0 0 0 13 15 1 0 0 0 0 20 21 2 0 0 0 0 M END > (S0669) S0669 > (S0669) N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-chloropropanamide > (S0669) - > (S0669) HA; HC > (S0669) true $$$$ -ISIS- 07201111452D 17 18 0 0 0 0 0 0 0 0999 V2000 2.4292 -0.8917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 -2.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -2.0375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 -0.8167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 0.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1833 0.4250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 2 1 0 0 0 0 7 6 1 0 0 0 0 8 3 1 0 0 0 0 9 7 1 0 0 0 0 10 7 2 0 0 0 0 11 12 1 0 0 0 0 12 9 1 0 0 0 0 13 8 2 0 0 0 0 14 8 1 0 0 0 0 15 13 1 0 0 0 0 16 14 2 0 0 0 0 17 16 1 0 0 0 0 5 4 1 0 0 0 0 15 17 2 0 0 0 0 M END > (S0670) S0670 > (S0670) 3-chloro-N-(3-phenyl-1,2,4-thiadiazol-5-yl)propanamide > (S0670) - > (S0670) HA; HC > (S0670) true $$$$ -ISIS- 07201111452D 17 18 0 0 0 0 0 0 0 0999 V2000 2.4375 -0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -2.0417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -2.2167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -0.8125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 0.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1875 0.4208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 -2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 6 1 0 0 0 0 8 3 1 0 0 0 0 9 7 1 0 0 0 0 10 7 2 0 0 0 0 11 12 1 0 0 0 0 12 9 1 0 0 0 0 13 8 2 0 0 0 0 14 8 1 0 0 0 0 15 13 1 0 0 0 0 16 14 2 0 0 0 0 17 16 1 0 0 0 0 4 5 1 0 0 0 0 15 17 2 0 0 0 0 M END > (S0671) S0671 > (S0671) 3-chloro-N-(5-phenyl-1,2,4-thiadiazol-3-yl)propanamide > (S0671) - > (S0671) HA; HC > (S0671) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 0.6417 -1.2000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.4625 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 -2.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 -0.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -1.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -1.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 0.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 -1.1792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 7 1 1 0 0 0 0 8 5 2 0 0 0 0 9 2 2 0 0 0 0 10 2 1 0 0 0 0 11 13 1 0 0 0 0 12 9 1 0 0 0 0 13 10 2 0 0 0 0 14 15 1 0 0 0 0 15 5 1 0 0 0 0 11 12 2 0 0 0 0 M END > (S0672) S0672 > (S0672) N-[4-(aminosulfonyl)phenyl]-2-chloroacetamide > (S0672) 14949-01-0 > (S0672) AM; HA; SA > (S0672) acetamide, N-[4-(aminosulfonyl)phenyl]-2-chloro- > (S0672) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 2.8042 0.6208 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.0875 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 0.1958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 1.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -0.1042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0625 2.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 3.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 3.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 3.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 4.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 4.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 4.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 2 2 0 0 0 0 7 2 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 7 2 0 0 0 0 11 6 1 0 0 0 0 12 8 1 0 0 0 0 13 12 1 0 0 0 0 14 12 2 0 0 0 0 15 13 2 0 0 0 0 16 14 1 0 0 0 0 17 16 2 0 0 0 0 9 11 2 0 0 0 0 17 15 1 0 0 0 0 M END > (S0678) S0678 > (S0678) 4-phenoxybenzenesulfonyl chloride > (S0678) 1623-92-3 > (S0678) SC; BP > (S0678) benzenesulfonyl chloride, 4-phenoxy- > (S0678) true $$$$ -ISIS- 07201111452D 21 23 0 0 0 0 0 0 0 0999 V2000 1.7292 -0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 -2.1292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 -0.8875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.1542 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -1.9667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 0.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 -2.1292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3042 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9958 2.0208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 7 2 0 0 0 0 10 7 1 0 0 0 0 11 4 2 0 0 0 0 12 6 1 0 0 0 0 13 5 1 0 0 0 0 14 13 1 0 0 0 0 15 10 2 0 0 0 0 16 10 1 0 0 0 0 17 14 2 0 0 0 0 18 19 1 0 0 0 0 19 16 2 0 0 0 0 20 15 1 0 0 0 0 21 18 1 0 0 0 0 9 8 1 0 0 0 0 3 6 2 0 0 0 0 20 18 2 0 0 0 0 M END > (S0680) S0680 > (S0680) 3-allyl-5-(4-chlorophenyl)-2-sulfanylthieno[2,3-d]pyrimidin-4(3H)-one > (S0680) - > (S0680) HC; SH > (S0680) true $$$$ -ISIS- 12091012012D 22 24 0 0 0 0 0 0 0 0999 V2000 2.0292 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -2.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 -2.9875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -1.7500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.4542 -2.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -2.8292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 -0.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -2.9875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0875 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2000 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6958 1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 7 2 0 0 0 0 10 7 1 0 0 0 0 11 10 1 0 0 0 0 12 4 2 0 0 0 0 13 11 2 0 0 0 0 14 6 1 0 0 0 0 15 10 2 0 0 0 0 16 18 2 0 0 0 0 17 5 1 0 0 0 0 18 15 1 0 0 0 0 19 17 1 0 0 0 0 20 19 2 0 0 0 0 21 13 1 0 0 0 0 22 16 1 0 0 0 0 9 8 1 0 0 0 0 3 6 2 0 0 0 0 13 16 1 0 0 0 0 M END > (S0681) S0681 > (S0681) 3-allyl-5-(3,4-dimethylphenyl)-2-sulfanylthieno[2,3-d]pyrimidin-4(3H)-one > (S0681) - > (S0681) HC; SH > (S0681) true $$$$ -ISIS- 12091012012D 20 22 0 0 0 0 0 0 0 0999 V2000 2.0542 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -2.9542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 -1.7167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.4875 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 -2.8000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -0.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -2.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6500 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 -0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5125 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6375 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 7 2 0 0 0 0 10 4 2 0 0 0 0 11 6 1 0 0 0 0 12 7 1 0 0 0 0 13 5 1 0 0 0 0 14 13 1 0 0 0 0 15 14 2 0 0 0 0 16 12 2 0 0 0 0 17 12 1 0 0 0 0 18 17 2 0 0 0 0 19 16 1 0 0 0 0 20 18 1 0 0 0 0 9 8 1 0 0 0 0 3 6 2 0 0 0 0 19 20 2 0 0 0 0 M END > (S0682) S0682 > (S0682) 3-allyl-5-phenyl-2-sulfanylthieno[2,3-d]pyrimidin-4(3H)-one > (S0682) - > (S0682) HC; SH > (S0682) true $$$$ -ISIS- 11270914432D 16 18 0 0 0 0 0 0 0 0999 V2000 2.2042 4.3167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.6542 4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 4.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 3.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 5.6542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 5.4792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8917 4.5917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 3.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 4.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 3 2 0 0 0 0 7 2 1 0 0 0 0 8 4 2 0 0 0 0 9 4 1 0 0 0 0 10 3 1 0 0 0 0 11 9 2 0 0 0 0 12 9 1 0 0 0 0 13 12 2 0 0 0 0 14 11 1 0 0 0 0 15 13 1 0 0 0 0 16 15 1 0 0 0 0 8 7 1 0 0 0 0 5 6 1 0 0 0 0 15 14 2 0 0 0 0 M END > (S0683) S0683 > (S0683) 5-(4-methylphenyl)[1,3]thiazolo[2,3-c][1,2,4]triazole-3-thiol > (S0683) 500112-74-3 > (S0683) HC; SH > (S0683) thiazolo[2,3-c][1,2,4]triazole-3-thiol, 5-(4-methylphenyl)- > (S0683) true $$$$ -ISIS- 12091012012D 19 21 0 0 0 0 0 0 0 0999 V2000 1.9500 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -2.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -1.5542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.3792 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 -2.6375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -0.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 -0.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 -2.8000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3875 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 -1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 7 2 0 0 0 0 10 7 1 0 0 0 0 11 4 2 0 0 0 0 12 10 1 0 0 0 0 13 6 1 0 0 0 0 14 10 2 0 0 0 0 15 5 1 0 0 0 0 16 12 1 0 0 0 0 17 14 1 0 0 0 0 18 15 1 0 0 0 0 19 18 2 0 0 0 0 9 8 1 0 0 0 0 3 6 2 0 0 0 0 17 16 2 0 0 0 0 M END > (S0684) S0684 > (S0684) 3-allyl-5-(2-furyl)-2-sulfanylthieno[2,3-d]pyrimidin-4(3H)-one > (S0684) - > (S0684) HC; SH; FU > (S0684) true $$$$ -ISIS- 11270914432D 17 19 0 0 0 0 0 0 0 0999 V2000 -0.8125 5.0667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.3708 5.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0625 5.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9625 6.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 6.2292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1250 5.3417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0375 4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 3.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3750 2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0375 2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 5.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 3.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2208 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5208 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 4 2 0 0 0 0 7 2 1 0 0 0 0 8 3 2 0 0 0 0 9 3 1 0 0 0 0 10 9 2 0 0 0 0 11 10 1 0 0 0 0 12 4 1 0 0 0 0 13 9 1 0 0 0 0 14 15 1 0 0 0 0 15 13 2 0 0 0 0 16 11 1 0 0 0 0 17 14 1 0 0 0 0 5 6 1 0 0 0 0 8 7 1 0 0 0 0 14 11 2 0 0 0 0 M END > (S0691) S0691 > (S0691) 5-(3,4-dimethylphenyl)[1,3]thiazolo[2,3-c][1,2,4]triazole-3-thiol > (S0691) 885268-56-4 > (S0691) HC; SH > (S0691) thiazolo[2,3-c][1,2,4]triazole-3-thiol, 5-(3,4-dimethylphenyl)- > (S0691) true $$$$ -ISIS- 07201111452D 15 17 0 0 0 0 0 0 0 0999 V2000 3.7417 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 -2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 -3.5917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4042 -3.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 -3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6500 -1.6167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 9 1 0 0 0 0 9 7 2 0 0 0 0 10 6 1 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 14 1 0 0 0 0 4 5 2 0 0 0 0 8 6 2 0 0 0 0 15 13 1 0 0 0 0 M END > (S0692) S0692 > (S0692) 6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidine-4-thiol > (S0692) - > (S0692) HC; SH > (S0692) true $$$$ -ISIS- 07201111452D 17 19 0 0 0 0 0 0 0 0999 V2000 -5.1875 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6458 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4292 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7083 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4667 -1.1000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3833 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4125 -2.1667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0833 -1.6417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3583 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5958 -2.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8458 -0.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5458 0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8833 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7833 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6000 2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2583 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 3.0333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 6 2 0 0 0 0 9 2 1 0 0 0 0 10 8 1 0 0 0 0 11 6 1 0 0 0 0 12 9 2 0 0 0 0 13 9 1 0 0 0 0 14 15 1 0 0 0 0 15 13 2 0 0 0 0 16 12 1 0 0 0 0 17 14 1 0 0 0 0 5 3 1 0 0 0 0 10 7 2 0 0 0 0 14 16 2 0 0 0 0 M END > (S0693) S0693 > (S0693) 5-(4-chlorophenyl)thieno[2,3-d]pyrimidine-4-thiol > (S0693) - > (S0693) HC; SH > (S0693) true $$$$ -ISIS- 07201111452D 18 20 0 0 0 0 0 0 0 0999 V2000 -4.7875 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2458 2.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0292 2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3000 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0667 1.6083 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9708 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0000 0.5458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6708 1.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9875 3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1833 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4500 2.4750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1875 3.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5458 4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4875 4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2958 4.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9333 4.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2375 5.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4333 5.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 6 2 0 0 0 0 9 2 1 0 0 0 0 10 8 1 0 0 0 0 11 6 1 0 0 0 0 12 9 2 0 0 0 0 13 9 1 0 0 0 0 14 15 1 0 0 0 0 15 13 2 0 0 0 0 16 12 1 0 0 0 0 17 14 1 0 0 0 0 18 17 1 0 0 0 0 5 3 1 0 0 0 0 10 7 2 0 0 0 0 14 16 2 0 0 0 0 M END > (S0694) S0694 > (S0694) 5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine-4-thiol > (S0694) - > (S0694) HC; SH > (S0694) true $$$$ -ISIS- 07201111452D 17 19 0 0 0 0 0 0 0 0999 V2000 -2.2500 -8.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -7.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9458 -9.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0250 -8.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 -8.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1333 -9.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1958 -7.2167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9833 -7.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6208 -8.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7333 -8.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4708 -9.9667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 -8.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7250 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4458 -8.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1583 -8.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4375 -9.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1583 -9.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 3 2 0 0 0 0 7 2 1 0 0 0 0 8 4 2 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 3 1 0 0 0 0 12 9 1 0 0 0 0 13 10 2 0 0 0 0 14 10 1 0 0 0 0 15 14 2 0 0 0 0 16 13 1 0 0 0 0 17 15 1 0 0 0 0 8 7 1 0 0 0 0 5 9 2 0 0 0 0 16 17 2 0 0 0 0 M END > (S0697) S0697 > (S0697) 4-chloro-2-methyl-5-phenylthieno[2,3-d]pyrimidine > (S0697) 83548-61-2 > (S0697) HA; HC > (S0697) true $$$$ -ISIS- 07201111452D 19 21 0 0 0 0 0 0 0 0999 V2000 1.6625 2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 3.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9375 3.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 3.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 1.6333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9125 3.9958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 3.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 2.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1375 2.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 1.3208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 3.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7958 1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2625 3.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2000 2.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3708 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 3 2 0 0 0 0 7 2 1 0 0 0 0 8 4 2 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 3 1 0 0 0 0 12 10 1 0 0 0 0 13 10 2 0 0 0 0 14 15 2 0 0 0 0 15 13 1 0 0 0 0 16 12 2 0 0 0 0 17 14 1 0 0 0 0 18 9 1 0 0 0 0 19 17 1 0 0 0 0 8 7 1 0 0 0 0 5 9 2 0 0 0 0 16 14 1 0 0 0 0 M END > (S0698) S0698 > (S0698) 4-chloro-5-(4-methoxyphenyl)-2-methylthieno[2,3-d]pyrimidine > (S0698) - > (S0698) HA; HC > (S0698) true $$$$ -ISIS- 07201111452D 18 20 0 0 0 0 0 0 0 0999 V2000 -2.6333 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 2.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3708 2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 2.5083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6333 1.1333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4208 3.4708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2375 3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1583 2.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0208 0.7708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8333 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2208 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6458 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9458 1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5708 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3875 1.2208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 3 2 0 0 0 0 7 2 1 0 0 0 0 8 4 2 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 3 1 0 0 0 0 12 10 1 0 0 0 0 13 10 2 0 0 0 0 14 15 2 0 0 0 0 15 13 1 0 0 0 0 16 12 2 0 0 0 0 17 14 1 0 0 0 0 18 9 1 0 0 0 0 8 7 1 0 0 0 0 5 9 2 0 0 0 0 16 14 1 0 0 0 0 M END > (S0699) S0699 > (S0699) 4-chloro-5-(4-chlorophenyl)-2-methylthieno[2,3-d]pyrimidine > (S0699) - > (S0699) HA; HC > (S0699) true $$$$ -ISIS- 12091012012D 13 14 0 0 0 0 0 0 0 0999 V2000 -2.5625 -6.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 -6.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2625 -7.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5083 -5.3667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3333 -6.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 -6.1792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 -7.5875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2958 -5.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 -6.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7833 -8.1042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0333 -6.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9583 -5.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 -7.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 2 0 0 0 0 8 5 2 0 0 0 0 9 7 1 0 0 0 0 10 3 1 0 0 0 0 11 5 1 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 8 4 1 0 0 0 0 6 9 2 0 0 0 0 M END > (S0700) S0700 > (S0700) 4-chloro-2,5,6-trimethylthieno[2,3-d]pyrimidine > (S0700) 83548-58-7 > (S0700) HA; HC > (S0700) true $$$$ -ISIS- 07201111452D 18 20 0 0 0 0 0 0 0 0999 V2000 -0.4375 -6.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1458 -5.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9458 -5.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 -5.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1208 -4.9917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9458 -6.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2958 -7.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -6.0417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -7.3875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5833 -5.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1125 -6.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3458 -5.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4750 -6.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8250 -7.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 -7.6375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9833 -5.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2583 -6.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 7 2 0 0 0 0 10 6 1 0 0 0 0 11 9 1 0 0 0 0 12 10 2 0 0 0 0 13 6 2 0 0 0 0 14 15 2 0 0 0 0 15 13 1 0 0 0 0 16 7 1 0 0 0 0 17 12 1 0 0 0 0 18 14 1 0 0 0 0 3 5 1 0 0 0 0 8 11 2 0 0 0 0 12 14 1 0 0 0 0 M END > (S0701) S0701 > (S0701) 4-chloro-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidine > (S0701) - > (S0701) HA; HC > (S0701) true $$$$ -ISIS- 07201111452D 18 20 0 0 0 0 0 0 0 0999 V2000 -2.0583 -7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5458 -6.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8333 -6.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 -6.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0125 -5.8875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8083 -6.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5750 -7.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 -7.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 -8.1042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 -7.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3083 -6.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9958 -7.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5333 -8.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9583 -8.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2208 -8.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7333 -6.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 -7.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6583 -8.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 2 0 0 0 0 7 3 1 0 0 0 0 8 1 1 0 0 0 0 9 8 2 0 0 0 0 10 9 1 0 0 0 0 11 7 1 0 0 0 0 12 11 2 0 0 0 0 13 7 2 0 0 0 0 14 15 2 0 0 0 0 15 13 1 0 0 0 0 16 12 1 0 0 0 0 17 10 1 0 0 0 0 18 14 1 0 0 0 0 6 5 1 0 0 0 0 4 10 2 0 0 0 0 12 14 1 0 0 0 0 M END > (S0702) S0702 > (S0702) 5-(3,4-dimethylphenyl)-2-methylthieno[2,3-d]pyrimidine > (S0702) - > (S0702) HC > (S0702) true $$$$ -ISIS- 12091012012D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.6583 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 -3.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3250 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6458 -4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 -4.6042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2458 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 -1.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -4.2417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8333 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8458 -3.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 -2.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2208 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4333 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4125 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8083 -1.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6208 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 14 1 0 0 0 0 14 11 2 0 0 0 0 15 10 1 0 0 0 0 16 13 1 0 0 0 0 17 12 1 0 0 0 0 18 16 1 0 0 0 0 4 5 1 0 0 0 0 15 13 2 0 0 0 0 M END > (S0704) S0704 > (S0704) methyl 2-amino-4-(4-methoxyphenyl)-3-thiophenecarboxylate > (S0704) 350988-34-0 > (S0704) AM; HC > (S0704) true $$$$ -ISIS- 12091012012D 17 18 0 0 0 0 0 0 0 0999 V2000 -2.2958 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1000 -2.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9583 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2750 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5583 -3.7125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8833 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6833 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2958 -0.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 -3.3542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4708 -1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4833 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 -1.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8500 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0625 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0458 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4333 -0.1667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6333 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 14 1 0 0 0 0 14 11 2 0 0 0 0 15 10 1 0 0 0 0 16 13 1 0 0 0 0 17 12 1 0 0 0 0 4 5 1 0 0 0 0 15 13 2 0 0 0 0 M END > (S0705) S0705 > (S0705) methyl 2-amino-4-(4-chlorophenyl)-3-thiophenecarboxylate > (S0705) 350997-10-3 > (S0705) AM; HC > (S0705) true $$$$ -ISIS- 07201111452D 17 18 0 0 0 0 0 0 0 0999 V2000 -1.4458 -7.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -7.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1083 -8.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 -8.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7083 -8.8917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8333 -7.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 -6.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6333 -7.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 -6.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 -8.5292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2000 -6.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8500 -8.0917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6208 -6.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2208 -6.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 -7.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1958 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -5.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 3 1 0 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 13 6 2 0 0 0 0 14 8 2 0 0 0 0 15 11 1 0 0 0 0 16 13 1 0 0 0 0 17 16 2 0 0 0 0 5 4 1 0 0 0 0 17 14 1 0 0 0 0 M END > (S0706) S0706 > (S0706) methyl 2-amino-4-(2-chlorophenyl)-3-thiophenecarboxylate > (S0706) 350997-11-4 > (S0706) AM; HC > (S0706) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 -2.1083 -6.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3083 -6.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3708 -7.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 -7.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8208 -8.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 -8.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4708 -6.4292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6583 -6.2542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7208 -7.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 -7.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -8.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1708 -7.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4083 -5.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -8.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 -6.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9625 -4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 5 2 0 0 0 0 7 8 1 0 0 0 0 8 1 1 0 0 0 0 9 7 1 0 0 0 0 10 4 1 0 0 0 0 11 6 1 0 0 0 0 12 3 1 0 0 0 0 13 8 1 0 0 0 0 14 11 1 0 0 0 0 15 10 1 0 0 0 0 16 13 1 0 0 0 0 12 9 1 0 0 0 0 4 6 1 0 0 0 0 M END > (S0707) S0707 > (S0707) 1-ethyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline > (S0707) 71627-27-5 > (S0707) AM; HC > (S0707) isoquinoline, 1-ethyl-1,2,3,4-tetrahydro-6,7-dimethoxy- > (S0707) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 -4.8083 0.0208 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -6.2292 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0833 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5208 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2292 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9417 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6542 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6542 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9417 1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8083 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0833 -1.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5208 1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3792 1.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3792 -0.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3708 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6583 -0.3917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.3792 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3792 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 12 1 0 0 0 0 6 2 2 0 0 0 0 7 6 1 0 0 0 0 8 9 1 0 0 0 0 9 5 2 0 0 0 0 10 1 1 0 0 0 0 11 3 2 0 0 0 0 12 10 1 0 0 0 0 13 8 1 0 0 0 0 14 7 1 0 0 0 0 15 3 1 0 0 0 0 16 15 1 0 0 0 0 17 14 1 0 0 0 0 18 13 1 0 0 0 0 2 5 1 0 0 0 0 7 8 2 0 0 0 0 M END > (S0714) S0714 > (S0714) 2-chloro-1-[6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl]-1-ethanone > (S0714) 111631-72-2 > (S0714) AM; HA; HC > (S0714) isoquinoline, 2-(2-chloroacetyl)-1,2,3,4-tetrahydro-6,7-dimethoxy- > (S0714) true $$$$ -ISIS- 12091012012D 17 18 0 0 0 0 0 0 0 0999 V2000 -1.0375 -2.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6333 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8458 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1833 -0.7167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9333 -1.0542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 -1.1917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4208 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2083 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2208 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5875 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7833 -3.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8000 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1833 -4.1667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 -2.3917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5125 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 6 1 0 0 0 0 8 3 1 0 0 0 0 9 7 2 0 0 0 0 10 8 2 0 0 0 0 11 8 1 0 0 0 0 12 14 1 0 0 0 0 13 10 1 0 0 0 0 14 11 2 0 0 0 0 15 12 1 0 0 0 0 16 17 1 0 0 0 0 17 7 1 0 0 0 0 5 4 1 0 0 0 0 12 13 2 0 0 0 0 M END > (S0716) S0716 > (S0716) 2-chloro-N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]acetamide > (S0716) - > (S0716) HA; HC > (S0716) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 -4.1583 -3.8667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -3.5333 -3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8708 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8625 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6875 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1583 -4.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8708 -5.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4458 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4375 -5.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8500 -1.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4375 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8708 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7208 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7208 -4.6917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6333 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1583 -6.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5958 -6.3625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1958 -1.1625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6125 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 3 1 0 0 0 0 9 6 2 0 0 0 0 10 8 2 0 0 0 0 11 9 1 0 0 0 0 12 7 2 0 0 0 0 13 2 1 0 0 0 0 14 9 1 0 0 0 0 15 4 1 0 0 0 0 16 11 2 0 0 0 0 17 12 1 0 0 0 0 18 19 1 0 0 0 0 19 8 1 0 0 0 0 5 3 1 0 0 0 0 16 12 1 0 0 0 0 M END > (S0717) S0717 > (S0717) 2-chloro-1-[1-(2,5-difluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1-ethanone > (S0717) 885268-70-2 > (S0717) AK; FL; HA; HC; PY > (S0717) 1-ethanone, 2-chloro-1-[1-(2,5-difluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]- > (S0717) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 -2.2458 -7.2750 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.6333 -6.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9708 -5.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9583 -6.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7833 -6.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2458 -8.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9625 -8.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5375 -5.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 -8.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9458 -4.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 -9.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9625 -9.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 -6.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 -8.0917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7250 -7.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2458 -9.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6833 -9.7667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2875 -4.5667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -5.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 3 1 0 0 0 0 9 6 2 0 0 0 0 10 8 2 0 0 0 0 11 9 1 0 0 0 0 12 7 2 0 0 0 0 13 2 1 0 0 0 0 14 9 1 0 0 0 0 15 4 1 0 0 0 0 16 11 2 0 0 0 0 17 12 1 0 0 0 0 18 19 1 0 0 0 0 19 8 1 0 0 0 0 5 3 1 0 0 0 0 16 12 1 0 0 0 0 M END > (S0718) S0718 > (S0718) 2-chloro-1-[1-(2,5-dichlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1-ethanone > (S0718) 885268-72-4 > (S0718) AK; HA; HC; PY > (S0718) 1-ethanone, 2-chloro-1-[1-(2,5-dichlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]- > (S0718) true $$$$ -ISIS- 07201111452D 21 22 0 0 0 0 0 0 0 0999 V2000 -2.4958 -5.6417 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.8833 -5.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2125 -4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2083 -5.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0333 -4.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4958 -6.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2125 -6.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 -3.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7833 -6.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1958 -2.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7833 -7.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2125 -7.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0625 -5.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9750 -5.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4958 -8.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0625 -6.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5375 -2.9292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9333 -8.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 -3.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 -6.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9333 -8.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 3 1 0 0 0 0 9 6 2 0 0 0 0 10 8 2 0 0 0 0 11 9 1 0 0 0 0 12 7 2 0 0 0 0 13 2 1 0 0 0 0 14 4 1 0 0 0 0 15 11 2 0 0 0 0 16 9 1 0 0 0 0 17 19 1 0 0 0 0 18 12 1 0 0 0 0 19 8 1 0 0 0 0 20 16 1 0 0 0 0 21 18 1 0 0 0 0 5 3 1 0 0 0 0 15 12 1 0 0 0 0 M END > (S0719) S0719 > (S0719) 2-chloro-1-[1-(2,5-dimethoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1-ethanone > (S0719) - > (S0719) HA; HC > (S0719) true $$$$ -ISIS- 11270914432D 14 14 0 0 0 0 0 0 0 0999 V2000 1.6417 -6.7542 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.6417 -7.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 -7.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 -8.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 -8.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 -9.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -6.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 -6.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 -5.9292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -7.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2125 -7.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2125 -9.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -9.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 2 2 0 0 0 0 5 4 1 0 0 0 0 6 3 2 0 0 0 0 7 5 2 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 1 1 0 0 0 0 11 4 1 0 0 0 0 12 3 1 0 0 0 0 13 6 1 0 0 0 0 14 5 1 0 0 0 0 7 6 1 0 0 0 0 M END > (S0721) S0721 > (S0721) 2,3,5,6-tetramethylbenzenesulfonyl chloride > (S0721) 60706-63-0 > (S0721) SC > (S0721) benzenesulfonyl chloride, 2,3,5,6-tetramethyl- > (S0721) true $$$$ -ISIS- 12091012012D 16 18 0 0 0 0 0 0 0 0999 V2000 -4.8333 -3.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2958 -2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0750 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3500 -4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1167 -3.7542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0333 -3.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0583 -4.8167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7333 -4.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2458 -4.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0083 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4958 -2.8917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1958 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5333 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2458 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9083 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4333 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 6 2 0 0 0 0 9 8 1 0 0 0 0 10 2 1 0 0 0 0 11 6 1 0 0 0 0 12 10 2 0 0 0 0 13 10 1 0 0 0 0 14 13 2 0 0 0 0 15 12 1 0 0 0 0 16 14 1 0 0 0 0 3 5 1 0 0 0 0 7 9 2 0 0 0 0 15 16 2 0 0 0 0 M END > (S0723) S0723 > (S0723) 5-phenylthieno[2,3-d]pyrimidine-4-thiol > (S0723) 182198-89-6 > (S0723) HC; SH > (S0723) true $$$$ -ISIS- 12091012012D 15 17 0 0 0 0 0 0 0 0999 V2000 3.3125 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 -1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -3.1542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -2.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -1.1042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 -0.3875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6125 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2042 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 2 0 0 0 0 8 5 2 0 0 0 0 9 7 1 0 0 0 0 10 3 1 0 0 0 0 11 5 1 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 14 11 1 0 0 0 0 15 13 1 0 0 0 0 8 4 1 0 0 0 0 12 14 1 0 0 0 0 6 9 2 0 0 0 0 M END > (S0724) S0724 > (S0724) 4-chloro-2-ethyl-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine > (S0724) - > (S0724) HA; HC > (S0724) true $$$$ -ISIS- 12091012012D 17 19 0 0 0 0 0 0 0 0999 V2000 1.4417 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8917 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1375 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 -0.4292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 0.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 1.8458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 2.2833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3875 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2958 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2958 2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0083 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0083 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 5 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 9 1 0 0 0 0 9 7 2 0 0 0 0 10 4 1 0 0 0 0 11 6 1 0 0 0 0 12 3 1 0 0 0 0 13 10 1 0 0 0 0 14 10 2 0 0 0 0 15 13 2 0 0 0 0 16 14 1 0 0 0 0 17 16 2 0 0 0 0 4 3 2 0 0 0 0 8 6 2 0 0 0 0 15 17 1 0 0 0 0 M END > (S0725) S0725 > (S0725) 4-chloro-6-methyl-5-phenylthieno[2,3-d]pyrimidine > (S0725) - > (S0725) HA; HC > (S0725) true $$$$ -ISIS- 12091012012D 16 17 0 0 0 0 0 0 0 0999 V2000 1.5250 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9000 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 -0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 1.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 0.0708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 1.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 2.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 3 1 0 0 0 0 10 6 1 0 0 0 0 11 7 1 0 0 0 0 12 7 2 0 0 0 0 13 10 1 0 0 0 0 14 12 1 0 0 0 0 15 11 2 0 0 0 0 16 14 2 0 0 0 0 4 5 1 0 0 0 0 15 16 1 0 0 0 0 M END > (S0726) S0726 > (S0726) methyl 2-amino-4-phenyl-3-thiophenecarboxylate > (S0726) - > (S0726) AM; HC > (S0726) true $$$$ -ISIS- 12091012012D 15 16 0 0 0 0 0 0 0 0999 V2000 1.5375 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 -0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 -0.7625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 0.2208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 1.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 1.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 0.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 1.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 2.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 6 2 0 0 0 0 10 7 2 0 0 0 0 11 8 1 0 0 0 0 12 9 1 0 0 0 0 13 3 1 0 0 0 0 14 7 1 0 0 0 0 15 14 1 0 0 0 0 4 5 1 0 0 0 0 12 11 2 0 0 0 0 M END > (S0727) S0727 > (S0727) methyl 2-amino-4-(2-furyl)-3-thiophenecarboxylate > (S0727) 670271-04-2 > (S0727) AM; HC; FU > (S0727) true $$$$ -ISIS- 12091012012D 16 17 0 0 0 0 0 0 0 0999 V2000 1.4792 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7375 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 -0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -0.7625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6292 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 0.2208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3083 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 1.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 0.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 1.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 2.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 6 2 0 0 0 0 10 7 2 0 0 0 0 11 8 1 0 0 0 0 12 9 1 0 0 0 0 13 3 1 0 0 0 0 14 7 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 4 5 1 0 0 0 0 12 11 2 0 0 0 0 M END > (S0728) S0728 > (S0728) ethyl 2-amino-4-(2-furyl)-3-thiophenecarboxylate > (S0728) 256506-99-7 > (S0728) AM; HC; FU > (S0728) true $$$$ -ISIS- 12091012012D 16 17 0 0 0 0 0 0 0 0999 V2000 1.2625 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6375 -0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -0.9000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9500 0.0833 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3250 1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5250 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 1.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1375 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -0.0792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 1.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 6 2 0 0 0 0 10 8 1 0 0 0 0 11 7 2 0 0 0 0 12 9 1 0 0 0 0 13 3 1 0 0 0 0 14 7 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 4 5 1 0 0 0 0 12 10 2 0 0 0 0 M END > (S0729) S0729 > (S0729) ethyl 2-amino-4-(2-thienyl)-3-thiophenecarboxylate > (S0729) 243669-48-9 > (S0729) AM; HC > (S0729) true $$$$ -ISIS- 12091012012D 15 16 0 0 0 0 0 0 0 0999 V2000 0.8375 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 -0.8542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -0.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 1.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 1.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1958 -0.9250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9042 2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8458 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 2 1 0 0 0 0 10 6 2 0 0 0 0 11 6 1 0 0 0 0 12 7 1 0 0 0 0 13 12 1 0 0 0 0 14 11 1 0 0 0 0 15 13 1 0 0 0 0 4 5 1 0 0 0 0 13 8 1 0 0 0 0 M END > (S0730) S0730 > (S0730) methyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate > (S0730) - > (S0730) AM; HC > (S0730) true $$$$ -ISIS- 11270914432D 13 14 0 0 0 0 0 0 0 0999 V2000 2.3792 0.3875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 0.3958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -0.4292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 2.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 2 1 0 0 0 0 8 7 1 0 0 0 0 9 4 1 0 0 0 0 10 3 2 0 0 0 0 11 5 2 0 0 0 0 12 10 1 0 0 0 0 13 12 2 0 0 0 0 6 4 2 0 0 0 0 11 13 1 0 0 0 0 M END > (S0731) S0731 > (S0731) 2-hydrazino-4-methylquinoline > (S0731) 21703-52-6 > (S0731) AM; HC; Q > (S0731) quinoline, 2-hydrazino-4-methyl- > (S0731) true $$$$ -ISIS- 11270914432D 12 13 0 0 0 0 0 0 0 0999 V2000 1.1417 0.0958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 0.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1375 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 -0.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2875 0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2875 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 7 2 1 0 0 0 0 8 5 1 0 0 0 0 9 3 2 0 0 0 0 10 4 2 0 0 0 0 11 9 1 0 0 0 0 12 11 2 0 0 0 0 7 6 2 0 0 0 0 10 12 1 0 0 0 0 M END > (S0732) S0732 > (S0732) 2-hydrazinoquinoline > (S0732) 15793-77-8 > (S0732) AM; HC; Q > (S0732) quinoline, 2-hydrazino- > (S0732) true $$$$ -ISIS- 11270914432D 10 11 0 0 0 0 0 0 0 0999 V2000 0.9125 -0.6042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 0.7375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5958 -0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5958 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3083 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0208 -0.7625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3083 0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 2 2 0 0 0 0 6 2 1 0 0 0 0 7 6 2 0 0 0 0 8 5 1 0 0 0 0 9 8 1 0 0 0 0 10 7 1 0 0 0 0 4 6 1 0 0 0 0 8 10 2 0 0 0 0 M END > (S0733) S0733 > (S0733) 1,3-benzothiazol-5-ylamine > (S0733) 1123-93-9 > (S0733) AM; HC > (S0733) 5-benzothiazolamine > (S0733) true $$$$ -ISIS- 11270914432D 14 15 0 0 0 0 0 0 0 0999 V2000 1.0042 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 0.1083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 1.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 0.1125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1375 0.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1375 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 5 2 0 0 0 0 8 3 2 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 9 2 0 0 0 0 12 9 1 0 0 0 0 13 5 1 0 0 0 0 14 12 1 0 0 0 0 8 11 1 0 0 0 0 4 7 1 0 0 0 0 M END > (S0734) S0734 > (S0734) 2-chloro-7-methoxy-4-methylquinoline > (S0734) 97892-67-6 > (S0734) HA; HC; Q > (S0734) quinoline, 2-chloro-7-methoxy-4-methyl- > (S0734) true $$$$ -ISIS- 12091012012D 13 13 0 0 0 0 0 0 0 0999 V2000 2.3625 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 1.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 2.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 2.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 3.6083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 3.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 -1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 2 0 0 0 0 6 4 1 0 0 0 0 7 6 2 0 0 0 0 8 9 1 0 0 0 0 9 3 1 0 0 0 0 10 11 1 0 0 0 0 11 4 2 0 0 0 0 12 10 2 0 0 0 0 13 7 1 0 0 0 0 12 7 1 0 0 0 0 M END > (S0735) S0735 > (S0735) 3-chloro-N-(3-methylphenyl)propanamide > (S0735) - > (S0735) HA > (S0735) true $$$$ -ISIS- 11270914432D 13 14 0 0 0 0 0 0 0 0999 V2000 0.4917 0.7583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 1.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5750 1.5458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 2.0250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 1.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 0.0875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4958 2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9333 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8958 2.5583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 6 1 0 0 0 0 9 6 2 0 0 0 0 10 11 2 0 0 0 0 11 9 1 0 0 0 0 12 8 2 0 0 0 0 13 10 1 0 0 0 0 4 5 1 0 0 0 0 12 10 1 0 0 0 0 M END > (S0736) S0736 > (S0736) 5-(4-chlorophenyl)-1,2,4-thiadiazol-3-ylamine > (S0736) 89894-30-4 > (S0736) AM; HA; HC > (S0736) 1,2,4-thiadiazol-3-amine, 5-(4-chlorophenyl)- > (S0736) true $$$$ -ISIS- 07201111452D 18 20 0 0 0 0 0 0 0 0999 V2000 3.9042 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 -0.7042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -1.5167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 0.7083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 1.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 2 2 0 0 0 0 7 3 1 0 0 0 0 8 2 1 0 0 0 0 9 4 1 0 0 0 0 10 9 1 0 0 0 0 11 8 1 0 0 0 0 12 11 2 0 0 0 0 13 4 2 0 0 0 0 14 8 2 0 0 0 0 15 16 2 0 0 0 0 16 14 1 0 0 0 0 17 12 1 0 0 0 0 18 15 1 0 0 0 0 6 7 1 0 0 0 0 5 10 2 0 0 0 0 12 15 1 0 0 0 0 M END > (S0737) S0737 > (S0737) 5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4(3H)-one > (S0737) - > (S0737) AM; HC > (S0737) true $$$$ -ISIS- 11270914432D 14 14 0 0 0 0 0 0 0 0999 V2000 1.3042 -0.7917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3042 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 2.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 2 2 0 0 0 0 8 6 2 0 0 0 0 9 7 1 0 0 0 0 10 11 1 0 0 0 0 11 3 1 0 0 0 0 12 1 1 0 0 0 0 13 1 1 0 0 0 0 14 1 1 0 0 0 0 8 4 1 0 0 0 0 M END > (S0738) S0738 > (S0738) 1-[4-(tert-butyl)phenyl]-2-chloro-1-ethanone > (S0738) 21886-62-4 > (S0738) AK; HA > (S0738) 1-ethanone, 2-chloro-1-[4-(1,1-dimethylethyl)phenyl]- > (S0738) true $$$$ -ISIS- 11270914432D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.7583 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 -0.4500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1875 -0.4500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3458 2.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 2.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3875 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1875 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9000 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 2 2 0 0 0 0 8 2 1 0 0 0 0 9 3 1 0 0 0 0 10 4 2 0 0 0 0 11 4 1 0 0 0 0 12 8 1 0 0 0 0 13 8 1 0 0 0 0 14 8 1 0 0 0 0 15 9 1 0 0 0 0 16 9 1 0 0 0 0 17 9 1 0 0 0 0 7 3 1 0 0 0 0 M END > (S0739) S0739 > (S0739) 3,5-di(tert-butyl)benzoic acid > (S0739) 16225-26-6 > (S0739) AC > (S0739) benzoic acid, 3,5-bis(1,1-dimethylethyl)- > (S0739) true $$$$ -ISIS- 12091012012D 16 18 0 0 0 0 0 0 0 0999 V2000 2.2250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 -0.7875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8917 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -1.3917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 -0.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 0.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0625 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2833 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 8 1 0 0 0 0 10 5 1 0 0 0 0 11 6 1 0 0 0 0 12 10 1 0 0 0 0 13 10 2 0 0 0 0 14 13 1 0 0 0 0 15 12 2 0 0 0 0 16 14 2 0 0 0 0 5 4 1 0 0 0 0 7 9 2 0 0 0 0 16 15 1 0 0 0 0 M END > (S0746) S0746 > (S0746) 4-chloro-6-phenylthieno[2,3-d]pyrimidine > (S0746) 35970-79-7 > (S0746) HA; HC > (S0746) true $$$$ -ISIS- 12091012012D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.0375 -0.8167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.6750 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0375 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 -0.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 -2.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 0.4208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4708 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1875 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 0.6750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1875 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9083 -3.3042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 2 0 0 0 0 6 3 2 0 0 0 0 7 2 1 0 0 0 0 8 4 2 0 0 0 0 9 4 1 0 0 0 0 10 1 1 0 0 0 0 11 13 1 0 0 0 0 12 7 1 0 0 0 0 13 9 2 0 0 0 0 14 8 1 0 0 0 0 15 11 1 0 0 0 0 16 7 1 0 0 0 0 17 10 1 0 0 0 0 18 17 1 0 0 0 0 18 16 1 0 0 0 0 14 11 2 0 0 0 0 M END > (S0747) S0747 > (S0747) 3-chloro-1-(4-fluorobenzoyl)-2-azepanone > (S0747) - > (S0747) FL; HA; HC > (S0747) true $$$$ -ISIS- 11270914432D 10 11 0 0 0 0 0 0 0 0999 V2000 0.7042 -0.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 1.2583 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7875 1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7875 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2250 1.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 2 2 0 0 0 0 7 5 2 0 0 0 0 8 10 2 0 0 0 0 9 8 1 0 0 0 0 10 7 1 0 0 0 0 4 2 1 0 0 0 0 6 8 1 0 0 0 0 M END > (S0748) S0748 > (S0748) 1,3-benzothiazol-6-ylamine > (S0748) 533-30-2 > (S0748) AM; HC > (S0748) 6-benzothiazolamine > (S0748) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 0.9667 0.7750 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.0250 -0.9875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5417 0.7833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 0.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 1.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 3.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 -0.7667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1208 -1.5917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 -1.2542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 2.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 1 2 0 0 0 0 8 1 2 0 0 0 0 9 4 1 0 0 0 0 10 16 2 0 0 0 0 11 6 2 0 0 0 0 12 2 1 0 0 0 0 13 2 1 0 0 0 0 14 2 1 0 0 0 0 15 3 1 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 18 6 1 0 0 0 0 19 15 1 0 0 0 0 20 15 2 0 0 0 0 21 4 2 0 0 0 0 22 23 2 0 0 0 0 23 21 1 0 0 0 0 22 5 1 0 0 0 0 17 10 1 0 0 0 0 M END > (S0749) S0749 > (S0749) 4-({[3-(trifluoromethyl)phenyl]sulfonyl}amino)benzoic acid > (S0749) none > (S0749) AC; FL; SA > (S0749) benzoic acid, 4-[[[3-(trifluoromethyl)phenyl]sulfonyl]amino]- > (S0749) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 0.4375 0.4208 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.0792 0.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 2.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 0.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 1.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 3.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3875 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5625 -1.5792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 8 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 3 2 0 0 0 0 8 11 2 0 0 0 0 9 4 2 0 0 0 0 10 2 1 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 13 7 1 0 0 0 0 14 4 1 0 0 0 0 15 10 1 0 0 0 0 16 10 2 0 0 0 0 17 13 1 0 0 0 0 18 3 1 0 0 0 0 19 18 2 0 0 0 0 20 19 1 0 0 0 0 20 13 2 0 0 0 0 12 8 1 0 0 0 0 M END > (S0750) S0750 > (S0750) 4-{[(3-chlorophenyl)sulfonyl]amino}benzoic acid > (S0750) none > (S0750) AC; HA; SA > (S0750) benzoic acid, 4-[[(3-chlorophenyl)sulfonyl]amino]- > (S0750) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 0.5042 0.8208 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.0750 0.8208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 0.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 1.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9375 2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 3.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 2.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 -0.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 8 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 3 2 0 0 0 0 8 11 2 0 0 0 0 9 4 2 0 0 0 0 10 2 1 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 13 7 1 0 0 0 0 14 4 1 0 0 0 0 15 10 1 0 0 0 0 16 10 2 0 0 0 0 17 13 1 0 0 0 0 18 3 1 0 0 0 0 19 18 2 0 0 0 0 20 19 1 0 0 0 0 21 17 1 0 0 0 0 13 20 2 0 0 0 0 12 8 1 0 0 0 0 M END > (S0751) S0751 > (S0751) 4-{[(3-methoxyphenyl)sulfonyl]amino}benzoic acid > (S0751) none > (S0751) AC; SA > (S0751) benzoic acid, 4-[[(3-methoxyphenyl)sulfonyl]amino]- > (S0751) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 0.4375 0.4208 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.0792 0.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 2.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 0.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 1.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 3.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 2.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -1.5792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 8 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 3 2 0 0 0 0 8 11 2 0 0 0 0 9 4 2 0 0 0 0 10 2 1 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 13 7 1 0 0 0 0 14 4 1 0 0 0 0 15 10 1 0 0 0 0 16 10 2 0 0 0 0 17 13 1 0 0 0 0 18 3 1 0 0 0 0 19 18 2 0 0 0 0 20 19 1 0 0 0 0 20 13 2 0 0 0 0 12 8 1 0 0 0 0 M END > (S0752) S0752 > (S0752) 4-{[(3-fluorophenyl)sulfonyl]amino}benzoic acid > (S0752) none > (S0752) AC; FL; SA > (S0752) benzoic acid, 4-[[(3-fluorophenyl)sulfonyl]amino]- > (S0752) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 1.3167 0.2333 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.6167 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 0.1458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -0.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 0.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 2.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 2.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7958 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6875 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8583 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 12 2 0 0 0 0 8 2 1 0 0 0 0 9 2 2 0 0 0 0 10 4 2 0 0 0 0 11 3 1 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 14 8 2 0 0 0 0 15 4 1 0 0 0 0 16 9 1 0 0 0 0 17 11 1 0 0 0 0 18 11 2 0 0 0 0 19 16 2 0 0 0 0 20 8 1 0 0 0 0 21 16 1 0 0 0 0 13 7 1 0 0 0 0 19 14 1 0 0 0 0 M END > (S0753) S0753 > (S0753) 4-{[(2,5-dimethylphenyl)sulfonyl]amino}benzoic acid > (S0753) 126146-01-8 > (S0753) AC; SA > (S0753) benzoic acid, 4-[[(2,5-dimethylphenyl)sulfonyl]amino]- > (S0753) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 1.2917 0.3083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.5917 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 0.1708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5333 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 0.9583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 -0.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 2.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 1.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9750 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 1.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 2 1 0 0 0 0 6 5 2 0 0 0 0 7 4 1 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 12 1 0 0 0 0 11 6 1 0 0 0 0 12 15 2 0 0 0 0 13 10 2 0 0 0 0 14 3 1 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 17 10 1 0 0 0 0 18 14 1 0 0 0 0 19 14 2 0 0 0 0 20 5 1 0 0 0 0 21 4 1 0 0 0 0 22 7 1 0 0 0 0 23 6 1 0 0 0 0 16 12 1 0 0 0 0 7 11 2 0 0 0 0 M END > (S0754) S0754 > (S0754) 4-{[(2,3,5,6-tetramethylphenyl)sulfonyl]amino}benzoic acid > (S0754) none > (S0754) AC; SA > (S0754) benzoic acid, 4-[[(2,3,5,6-tetramethylphenyl)sulfonyl]amino]- > (S0754) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 1.9500 0.2708 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.4792 0.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 0.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 1.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 -0.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2167 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 2.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 2.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5333 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7458 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 16 2 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 10 4 2 0 0 0 0 11 3 2 0 0 0 0 12 3 1 0 0 0 0 13 12 2 0 0 0 0 14 11 1 0 0 0 0 15 2 1 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 18 4 1 0 0 0 0 19 15 1 0 0 0 0 20 15 2 0 0 0 0 21 8 1 0 0 0 0 22 8 1 0 0 0 0 23 8 1 0 0 0 0 14 9 2 0 0 0 0 17 7 1 0 0 0 0 M END > (S0755) S0755 > (S0755) 4-({[4-(tert-butyl)phenyl]sulfonyl}amino)benzoic acid > (S0755) none > (S0755) AC; SA > (S0755) benzoic acid, 4-[[[4-(1,1-dimethylethyl)phenyl]sulfonyl]amino]- > (S0755) true $$$$ -ISIS- 11270914432D 24 25 0 0 0 0 0 0 0 0999 V2000 1.3167 0.3833 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.5000 0.2333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8667 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 -0.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 0.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 0.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 2.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5958 0.7458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 0.0083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 0.4333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 1.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 7 2 0 0 0 0 6 10 1 0 0 0 0 7 3 1 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 15 1 0 0 0 0 11 6 2 0 0 0 0 12 2 1 0 0 0 0 13 2 1 0 0 0 0 14 2 1 0 0 0 0 15 21 2 0 0 0 0 16 20 1 0 0 0 0 17 4 1 0 0 0 0 18 6 1 0 0 0 0 19 17 1 0 0 0 0 20 19 2 0 0 0 0 21 19 1 0 0 0 0 22 3 2 0 0 0 0 23 24 2 0 0 0 0 24 22 1 0 0 0 0 23 5 1 0 0 0 0 16 10 2 0 0 0 0 M END > (S0756) S0756 > (S0756) 4-[({[3-(trifluoromethyl)phenyl]sulfonyl}amino)methyl]benzoic acid > (S0756) none > (S0756) AC; FL; SA > (S0756) benzoic acid, 4-[[[[3-(trifluoromethyl)phenyl]sulfonyl]amino]methyl]- > (S0756) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.5583 0.2708 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -2.1958 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 -0.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7583 0.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1625 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 2.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6958 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7875 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 1.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6375 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7250 -1.2042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6625 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1625 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1625 -0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 8 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 2 2 0 0 0 0 8 10 1 0 0 0 0 9 4 2 0 0 0 0 10 17 2 0 0 0 0 11 16 1 0 0 0 0 12 7 1 0 0 0 0 13 3 1 0 0 0 0 14 4 1 0 0 0 0 15 13 1 0 0 0 0 16 15 2 0 0 0 0 17 15 1 0 0 0 0 18 12 1 0 0 0 0 19 2 1 0 0 0 0 20 19 2 0 0 0 0 21 20 1 0 0 0 0 12 21 2 0 0 0 0 8 11 2 0 0 0 0 M END > (S0757) S0757 > (S0757) 4-({[(3-chlorophenyl)sulfonyl]amino}methyl)benzoic acid > (S0757) none > (S0757) AC; HA; SA > (S0757) benzoic acid, 4-[[[(3-chlorophenyl)sulfonyl]amino]methyl]- > (S0757) true $$$$ -ISIS- 11270914432D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.0958 1.3333 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.8583 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 1.6708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 2.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 0.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9458 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 3.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9417 2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7958 -0.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5250 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2833 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3708 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 8 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 2 2 0 0 0 0 8 10 1 0 0 0 0 9 4 2 0 0 0 0 10 17 2 0 0 0 0 11 16 1 0 0 0 0 12 3 1 0 0 0 0 13 7 1 0 0 0 0 14 4 1 0 0 0 0 15 12 1 0 0 0 0 16 15 2 0 0 0 0 17 15 1 0 0 0 0 18 13 1 0 0 0 0 19 2 1 0 0 0 0 20 19 2 0 0 0 0 21 20 1 0 0 0 0 22 18 1 0 0 0 0 13 21 2 0 0 0 0 11 8 2 0 0 0 0 M END > (S0758) S0758 > (S0758) 4-({[(3-methoxyphenyl)sulfonyl]amino}methyl)benzoic acid > (S0758) none > (S0758) AC; SA > (S0758) benzoic acid, 4-[[[(3-methoxyphenyl)sulfonyl]amino]methyl]- > (S0758) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 4.5292 -5.7667 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.7667 -6.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 -5.4292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9917 -4.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 -5.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 -6.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 -6.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2292 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0917 -3.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5667 -4.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1417 -5.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 -7.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -5.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6542 -5.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7167 -5.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3792 -6.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8167 -4.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -8.0875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -5.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 -5.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 -6.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 8 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 2 2 0 0 0 0 8 10 1 0 0 0 0 9 4 2 0 0 0 0 10 17 2 0 0 0 0 11 16 1 0 0 0 0 12 7 1 0 0 0 0 13 3 1 0 0 0 0 14 4 1 0 0 0 0 15 13 1 0 0 0 0 16 15 2 0 0 0 0 17 15 1 0 0 0 0 18 12 1 0 0 0 0 19 2 1 0 0 0 0 20 19 2 0 0 0 0 21 20 1 0 0 0 0 21 12 2 0 0 0 0 8 11 2 0 0 0 0 M END > (S0759) S0759 > (S0759) 4-({[(3-fluorophenyl)sulfonyl]amino}methyl)benzoic acid > (S0759) none > (S0759) AC; FL; SA > (S0759) benzoic acid, 4-[[[(3-fluorophenyl)sulfonyl]amino]methyl]- > (S0759) true $$$$ -ISIS- 11270914432D 22 23 0 0 0 0 0 0 0 0999 V2000 0.1125 0.6708 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.6958 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 0.8458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2875 -0.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 1.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9458 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 3.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0583 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 1.6958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7583 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 1.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3125 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 2.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0208 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 11 1 0 0 0 0 8 2 1 0 0 0 0 9 2 2 0 0 0 0 10 4 2 0 0 0 0 11 20 2 0 0 0 0 12 19 1 0 0 0 0 13 8 2 0 0 0 0 14 3 1 0 0 0 0 15 4 1 0 0 0 0 16 9 1 0 0 0 0 17 14 1 0 0 0 0 18 16 2 0 0 0 0 19 17 2 0 0 0 0 20 17 1 0 0 0 0 21 8 1 0 0 0 0 22 16 1 0 0 0 0 18 13 1 0 0 0 0 12 7 2 0 0 0 0 M END > (S0760) S0760 > (S0760) 4-({[(2,5-dimethylphenyl)sulfonyl]amino}methyl)benzoic acid > (S0760) none > (S0760) AC; SA > (S0760) benzoic acid, 4-[[[(2,5-dimethylphenyl)sulfonyl]amino]methyl]- > (S0760) true $$$$ -ISIS- 11270914432D 24 25 0 0 0 0 0 0 0 0999 V2000 0.4875 0.6208 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.3125 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8958 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5333 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3333 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7167 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9083 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 -0.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 1.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 3.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 1.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 2.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2833 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5583 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 2 2 0 0 0 0 5 1 1 0 0 0 0 6 3 2 0 0 0 0 7 4 1 0 0 0 0 8 12 1 0 0 0 0 9 7 2 0 0 0 0 10 1 2 0 0 0 0 11 1 2 0 0 0 0 12 14 1 0 0 0 0 13 8 2 0 0 0 0 14 20 2 0 0 0 0 15 19 1 0 0 0 0 16 5 1 0 0 0 0 17 8 1 0 0 0 0 18 16 1 0 0 0 0 19 18 2 0 0 0 0 20 18 1 0 0 0 0 21 4 1 0 0 0 0 22 3 1 0 0 0 0 23 6 1 0 0 0 0 24 7 1 0 0 0 0 9 6 1 0 0 0 0 15 12 2 0 0 0 0 M END > (S0761) S0761 > (S0761) 4-({[(2,3,5,6-tetramethylphenyl)sulfonyl]amino}methyl)benzoic acid > (S0761) none > (S0761) AC; SA > (S0761) benzoic acid, 4-[[[(2,3,5,6-tetramethylphenyl)sulfonyl]amino]methyl]- > (S0761) true $$$$ -ISIS- 11270914432D 24 25 0 0 0 0 0 0 0 0999 V2000 1.0750 0.4458 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.8792 0.6333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 2.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2625 -0.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8917 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 1.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1375 -0.2917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3333 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 2.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2875 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9792 2.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1250 1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9167 1.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3208 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9458 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9583 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 10 4 2 0 0 0 0 11 3 2 0 0 0 0 12 3 1 0 0 0 0 13 12 2 0 0 0 0 14 11 1 0 0 0 0 15 21 2 0 0 0 0 16 20 1 0 0 0 0 17 2 1 0 0 0 0 18 4 1 0 0 0 0 19 17 1 0 0 0 0 20 19 2 0 0 0 0 21 19 1 0 0 0 0 22 8 1 0 0 0 0 23 8 1 0 0 0 0 24 8 1 0 0 0 0 14 9 2 0 0 0 0 16 7 2 0 0 0 0 M END > (S0762) S0762 > (S0762) 4-[({[4-(tert-butyl)phenyl]sulfonyl}amino)methyl]benzoic acid > (S0762) 440350-92-5 > (S0762) AC; SA > (S0762) benzoic acid, 4-[[[[4-(1,1-dimethylethyl)phenyl]sulfonyl]amino]methyl]- > (S0762) true $$$$ -ISIS- 11270914432D 18 18 0 0 0 0 0 0 0 0999 V2000 1.4375 1.2333 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -1.4208 0.9708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1125 1.7083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 1.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 0.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 1.7333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7708 0.2125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1833 1.3208 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 2.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1625 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 7 2 0 0 0 0 6 3 1 0 0 0 0 7 4 1 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 6 1 0 0 0 0 11 10 2 0 0 0 0 12 2 1 0 0 0 0 13 2 1 0 0 0 0 14 2 1 0 0 0 0 15 10 1 0 0 0 0 16 4 2 0 0 0 0 17 18 2 0 0 0 0 18 16 1 0 0 0 0 5 17 1 0 0 0 0 M END > (S0763) S0763 > (S0763) 2-({[3-(trifluoromethyl)phenyl]sulfonyl}amino)acetic acid > (S0763) 85845-02-9 > (S0763) FL; AA; SA > (S0763) glycine, N-[[3-(trifluoromethyl)phenyl]sulfonyl]- > (S0763) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 0.7167 1.3833 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.5417 1.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 1.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 2.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 1.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 -0.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -1.1042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 4 1 0 0 0 0 8 3 2 0 0 0 0 9 7 2 0 0 0 0 10 8 1 0 0 0 0 11 7 1 0 0 0 0 12 10 1 0 0 0 0 13 3 1 0 0 0 0 14 13 2 0 0 0 0 15 14 1 0 0 0 0 15 10 2 0 0 0 0 M END > (S0764) S0764 > (S0764) 2-{[(3-chlorophenyl)sulfonyl]amino}acetic acid > (S0764) none > (S0764) HA; AA; SA > (S0764) glycine, N-[(3-chlorophenyl)sulfonyl]- > (S0764) true $$$$ -ISIS- 11270914432D 16 16 0 0 0 0 0 0 0 0999 V2000 1.3875 2.7333 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.2042 2.8208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 2.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 2.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 3.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 1.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8542 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5875 1.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 1.5833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 1.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 3.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7458 3.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 4 1 0 0 0 0 8 3 2 0 0 0 0 9 7 2 0 0 0 0 10 8 1 0 0 0 0 11 7 1 0 0 0 0 12 10 1 0 0 0 0 13 3 1 0 0 0 0 14 13 2 0 0 0 0 15 14 1 0 0 0 0 16 12 1 0 0 0 0 15 10 2 0 0 0 0 M END > (S0765) S0765 > (S0765) 2-{[(3-methoxyphenyl)sulfonyl]amino}acetic acid > (S0765) none > (S0765) AA; SA > (S0765) glycine, N-[(3-methoxyphenyl)sulfonyl]- > (S0765) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 1.1667 1.8083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.9542 2.0333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9375 2.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 1.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6208 0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 -0.2667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2208 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2125 1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 4 1 0 0 0 0 8 3 2 0 0 0 0 9 7 2 0 0 0 0 10 8 1 0 0 0 0 11 7 1 0 0 0 0 12 10 1 0 0 0 0 13 3 1 0 0 0 0 14 13 2 0 0 0 0 15 14 1 0 0 0 0 15 10 2 0 0 0 0 M END > (S0766) S0766 > (S0766) 2-{[(3-fluorophenyl)sulfonyl]amino}acetic acid > (S0766) none > (S0766) FL; AA; SA > (S0766) glycine, N-[(3-fluorophenyl)sulfonyl]- > (S0766) true $$$$ -ISIS- 11270914432D 16 16 0 0 0 0 0 0 0 0999 V2000 1.3500 0.9333 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.5875 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 1.2708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 0.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 1.6958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 0.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 1.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 4 1 0 0 0 0 8 2 1 0 0 0 0 9 2 2 0 0 0 0 10 7 2 0 0 0 0 11 8 2 0 0 0 0 12 9 1 0 0 0 0 13 7 1 0 0 0 0 14 12 2 0 0 0 0 15 8 1 0 0 0 0 16 12 1 0 0 0 0 14 11 1 0 0 0 0 M END > (S0767) S0767 > (S0767) 2-{[(2,5-dimethylphenyl)sulfonyl]amino}acetic acid > (S0767) 13240-18-1 > (S0767) AA; SA > (S0767) glycine, N-[(2,5-dimethylphenyl)sulfonyl]- > (S0767) true $$$$ -ISIS- 11270914432D 18 18 0 0 0 0 0 0 0 0999 V2000 1.6917 0.9000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.8792 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 1.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0625 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 0.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 1.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 1.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 0.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5750 2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 2 2 0 0 0 0 5 1 1 0 0 0 0 6 3 2 0 0 0 0 7 4 1 0 0 0 0 8 7 2 0 0 0 0 9 5 1 0 0 0 0 10 1 2 0 0 0 0 11 1 2 0 0 0 0 12 9 1 0 0 0 0 13 12 2 0 0 0 0 14 12 1 0 0 0 0 15 4 1 0 0 0 0 16 3 1 0 0 0 0 17 6 1 0 0 0 0 18 7 1 0 0 0 0 8 6 1 0 0 0 0 M END > (S0768) S0768 > (S0768) 2-{[(2,3,5,6-tetramethylphenyl)sulfonyl]amino}acetic acid > (S0768) 379250-94-9 > (S0768) AA; SA > (S0768) glycine, N-[(2,3,5,6-tetramethylphenyl)sulfonyl]- > (S0768) true $$$$ -ISIS- 11270914432D 18 18 0 0 0 0 0 0 0 0999 V2000 2.3667 0.8833 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.0875 1.2958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 1.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 0.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 -0.7792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2167 -0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 2.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 -0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 0.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 10 5 2 0 0 0 0 11 3 2 0 0 0 0 12 3 1 0 0 0 0 13 12 2 0 0 0 0 14 11 1 0 0 0 0 15 5 1 0 0 0 0 16 8 1 0 0 0 0 17 8 1 0 0 0 0 18 8 1 0 0 0 0 14 9 2 0 0 0 0 M END > (S0769) S0769 > (S0769) 2-({[4-(tert-butyl)phenyl]sulfonyl}amino)acetic acid > (S0769) 159855-97-7 > (S0769) AA; SA > (S0769) glycine, N-[[4-(1,1-dimethylethyl)phenyl]sulfonyl]- > (S0769) true $$$$ -ISIS- 11270914432D 19 19 0 0 0 0 0 0 0 0999 V2000 1.0667 1.6250 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.0667 2.4583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 -0.8625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7792 2.8625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0667 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 1.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 1.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 2.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7958 -0.1417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 -1.5792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 -1.2792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 1.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 3.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 7 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 10 2 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 5 1 0 0 0 0 11 6 2 0 0 0 0 12 3 1 0 0 0 0 13 3 1 0 0 0 0 14 3 1 0 0 0 0 15 6 1 0 0 0 0 16 4 1 0 0 0 0 17 5 2 0 0 0 0 18 19 2 0 0 0 0 19 17 1 0 0 0 0 18 7 1 0 0 0 0 M END > (S0770) S0770 > (S0770) N-{[3-(trifluoromethyl)phenyl]sulfonyl}alanine > (S0770) 288266-54-6 > (S0770) FL; AA; SA > (S0770) alanine, N-[[3-(trifluoromethyl)phenyl]sulfonyl]- > (S0770) true $$$$ -ISIS- 11270914432D 16 16 0 0 0 0 0 0 0 0999 V2000 0.3875 1.2083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.3875 2.0333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 2.4458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3875 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 1.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4375 1.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 1.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 2.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 -1.2792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3250 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3250 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 5 2 0 0 0 0 10 8 1 0 0 0 0 11 5 1 0 0 0 0 12 10 1 0 0 0 0 13 3 1 0 0 0 0 14 4 1 0 0 0 0 15 14 2 0 0 0 0 16 15 1 0 0 0 0 16 10 2 0 0 0 0 M END > (S0771) S0771 > (S0771) N-[(3-chlorophenyl)sulfonyl]alanine > (S0771) none > (S0771) HA; AA; SA > (S0771) alanine, N-[(3-chlorophenyl)sulfonyl]- > (S0771) true $$$$ -ISIS- 11270914432D 17 17 0 0 0 0 0 0 0 0999 V2000 0.3750 1.6958 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.3750 2.5208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0875 2.9333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3750 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 1.6958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 1.6958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 2.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 1.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0875 3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 -0.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3375 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3375 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 5 2 0 0 0 0 10 8 1 0 0 0 0 11 5 1 0 0 0 0 12 3 1 0 0 0 0 13 10 1 0 0 0 0 14 4 1 0 0 0 0 15 14 2 0 0 0 0 16 15 1 0 0 0 0 17 13 1 0 0 0 0 16 10 2 0 0 0 0 M END > (S0772) S0772 > (S0772) N-[(3-methoxyphenyl)sulfonyl]alanine > (S0772) none > (S0772) AA; SA > (S0772) alanine, N-[(3-methoxyphenyl)sulfonyl]- > (S0772) true $$$$ -ISIS- 11270914432D 16 16 0 0 0 0 0 0 0 0999 V2000 0.3792 1.2083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.3792 2.0333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 2.4458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3792 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 1.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 1.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 1.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 2.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 -1.2792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 5 2 0 0 0 0 10 8 1 0 0 0 0 11 5 1 0 0 0 0 12 10 1 0 0 0 0 13 3 1 0 0 0 0 14 4 1 0 0 0 0 15 14 2 0 0 0 0 16 15 1 0 0 0 0 16 10 2 0 0 0 0 M END > (S0773) S0773 > (S0773) N-[(3-fluorophenyl)sulfonyl]alanine > (S0773) none > (S0773) FL; AA; SA > (S0773) alanine, N-[(3-fluorophenyl)sulfonyl]- > (S0773) true $$$$ -ISIS- 11270914432D 17 17 0 0 0 0 0 0 0 0999 V2000 1.3292 0.9250 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.1417 1.0708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 1.8333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2500 1.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 1.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 0.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 2.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7750 1.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5875 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1125 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 2.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 3 1 0 0 0 0 9 3 2 0 0 0 0 10 5 2 0 0 0 0 11 8 2 0 0 0 0 12 5 1 0 0 0 0 13 9 1 0 0 0 0 14 13 2 0 0 0 0 15 4 1 0 0 0 0 16 8 1 0 0 0 0 17 13 1 0 0 0 0 14 11 1 0 0 0 0 M END > (S0774) S0774 > (S0774) N-[(2,5-dimethylphenyl)sulfonyl]alanine > (S0774) none > (S0774) AA; SA > (S0774) alanine, N-[(2,5-dimethylphenyl)sulfonyl]- > (S0774) true $$$$ -ISIS- 11270914432D 19 19 0 0 0 0 0 0 0 0999 V2000 1.8042 0.9250 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.0250 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 1.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 2.0208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4000 1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 1.7083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 0.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5333 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 3.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 1.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 2.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0625 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 2 2 0 0 0 0 7 4 1 0 0 0 0 8 5 2 0 0 0 0 9 6 1 0 0 0 0 10 1 2 0 0 0 0 11 1 2 0 0 0 0 12 9 2 0 0 0 0 13 7 2 0 0 0 0 14 7 1 0 0 0 0 15 4 1 0 0 0 0 16 5 1 0 0 0 0 17 6 1 0 0 0 0 18 9 1 0 0 0 0 19 8 1 0 0 0 0 8 12 1 0 0 0 0 M END > (S0775) S0775 > (S0775) N-[(2,3,5,6-tetramethylphenyl)sulfonyl]alanine > (S0775) none > (S0775) AA; SA > (S0775) alanine, N-[(2,3,5,6-tetramethylphenyl)sulfonyl]- > (S0775) true $$$$ -ISIS- 11270914432D 19 19 0 0 0 0 0 0 0 0999 V2000 2.3792 0.8500 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.1167 1.2458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 2.0625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8792 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 0.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 -0.7000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2042 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 3.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6292 -0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 2.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2583 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1375 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9125 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 10 4 2 0 0 0 0 11 5 2 0 0 0 0 12 5 1 0 0 0 0 13 12 2 0 0 0 0 14 11 1 0 0 0 0 15 4 1 0 0 0 0 16 3 1 0 0 0 0 17 8 1 0 0 0 0 18 8 1 0 0 0 0 19 8 1 0 0 0 0 14 9 2 0 0 0 0 M END > (S0776) S0776 > (S0776) N-{[4-(tert-butyl)phenyl]sulfonyl}alanine > (S0776) 159855-98-8 > (S0776) AA; SA > (S0776) alanine, N-[[4-(1,1-dimethylethyl)phenyl]sulfonyl]- > (S0776) true $$$$ -ISIS- 11270914432D 27 29 0 0 0 0 0 0 0 0999 V2000 3.9542 2.2583 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.9542 1.4333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 3.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 2.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 2.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 -1.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 5.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 5.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 3.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 3.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 0.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 4.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 4.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 5.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 6.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 6.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 5.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 14 2 0 0 0 0 8 4 2 0 0 0 0 9 16 1 0 0 0 0 10 9 1 0 0 0 0 11 3 1 0 0 0 0 12 3 2 0 0 0 0 13 2 1 0 0 0 0 14 20 1 0 0 0 0 15 19 2 0 0 0 0 16 21 2 0 0 0 0 17 10 1 0 0 0 0 18 4 1 0 0 0 0 19 13 1 0 0 0 0 20 13 2 0 0 0 0 21 12 1 0 0 0 0 22 11 2 0 0 0 0 23 17 2 0 0 0 0 24 25 1 0 0 0 0 25 10 2 0 0 0 0 26 24 2 0 0 0 0 27 23 1 0 0 0 0 16 22 1 0 0 0 0 7 15 1 0 0 0 0 26 23 1 0 0 0 0 M END > (S0777) S0777 > (S0777) 4-({[4-(3-methylphenoxy)phenyl]sulfonyl}amino)benzoic acid > (S0777) none > (S0777) AC; BP; SA > (S0777) benzoic acid, 4-[[[4-(3-methylphenoxy)phenyl]sulfonyl]amino]- > (S0777) true $$$$ -ISIS- 11270914432D 28 30 0 0 0 0 0 0 0 0999 V2000 4.7667 -0.6167 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.0542 -1.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 -0.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 0.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -3.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -4.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7750 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -3.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2542 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7750 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 9 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 8 1 0 0 0 0 8 16 1 0 0 0 0 9 15 1 0 0 0 0 10 4 2 0 0 0 0 11 7 1 0 0 0 0 12 3 1 0 0 0 0 13 3 2 0 0 0 0 14 22 1 0 0 0 0 15 23 2 0 0 0 0 16 20 2 0 0 0 0 17 2 1 0 0 0 0 18 4 1 0 0 0 0 19 17 1 0 0 0 0 20 13 1 0 0 0 0 21 12 2 0 0 0 0 22 19 2 0 0 0 0 23 19 1 0 0 0 0 24 7 2 0 0 0 0 25 11 1 0 0 0 0 26 11 2 0 0 0 0 27 24 1 0 0 0 0 28 27 2 0 0 0 0 16 21 1 0 0 0 0 9 14 2 0 0 0 0 26 28 1 0 0 0 0 M END > (S0778) S0778 > (S0778) 4-[({[4-(2-methylphenoxy)phenyl]sulfonyl}amino)methyl]benzoic acid > (S0778) none > (S0778) AC; BP; SA > (S0778) benzoic acid, 4-[[[[4-(2-methylphenoxy)phenyl]sulfonyl]amino]methyl]- > (S0778) true $$$$ -ISIS- 11270914432D 22 23 0 0 0 0 0 0 0 0999 V2000 2.8167 -3.4792 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.6417 -3.4792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 -4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 -3.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -4.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -0.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 -3.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 -4.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 -1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 -1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 10 5 2 0 0 0 0 11 8 1 0 0 0 0 12 3 1 0 0 0 0 13 3 2 0 0 0 0 14 16 2 0 0 0 0 15 5 1 0 0 0 0 16 13 1 0 0 0 0 17 12 2 0 0 0 0 18 8 2 0 0 0 0 19 11 1 0 0 0 0 20 11 2 0 0 0 0 21 18 1 0 0 0 0 22 21 2 0 0 0 0 14 17 1 0 0 0 0 20 22 1 0 0 0 0 M END > (S0779) S0779 > (S0779) 2-({[4-(2-methylphenoxy)phenyl]sulfonyl}amino)acetic acid > (S0779) none > (S0779) BP; AA; SA > (S0779) glycine, N-[[4-(2-methylphenoxy)phenyl]sulfonyl]- > (S0779) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 2.7417 0.8583 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.3167 1.5833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 2.3083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5542 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 1.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 0.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -2.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 3.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 1.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 3.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 -3.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 -4.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 -3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -4.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 10 4 2 0 0 0 0 11 8 1 0 0 0 0 12 5 1 0 0 0 0 13 5 2 0 0 0 0 14 16 2 0 0 0 0 15 4 1 0 0 0 0 16 13 1 0 0 0 0 17 12 2 0 0 0 0 18 3 1 0 0 0 0 19 8 2 0 0 0 0 20 11 1 0 0 0 0 21 11 2 0 0 0 0 22 19 1 0 0 0 0 23 22 2 0 0 0 0 14 17 1 0 0 0 0 21 23 1 0 0 0 0 M END > (S0780) S0780 > (S0780) N-{[4-(2-methylphenoxy)phenyl]sulfonyl}alanine > (S0780) none > (S0780) BP; AA; SA > (S0780) alanine, N-[[4-(2-methylphenoxy)phenyl]sulfonyl]- > (S0780) true $$$$ -ISIS- 11270914432D 25 26 0 0 0 0 0 0 0 0999 V2000 4.0042 1.0125 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.1792 1.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 1.7250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1792 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8292 1.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 1.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 -2.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 3.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 -3.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 1.7250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7250 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 2.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7250 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 -2.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -3.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 -3.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 -3.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 9 1 0 0 0 0 9 15 1 0 0 0 0 10 4 2 0 0 0 0 11 8 1 0 0 0 0 12 3 1 0 0 0 0 13 5 1 0 0 0 0 14 5 2 0 0 0 0 15 17 2 0 0 0 0 16 4 1 0 0 0 0 17 14 1 0 0 0 0 18 13 2 0 0 0 0 19 8 2 0 0 0 0 20 11 1 0 0 0 0 21 11 2 0 0 0 0 22 12 1 0 0 0 0 23 12 1 0 0 0 0 24 19 1 0 0 0 0 25 24 2 0 0 0 0 15 18 1 0 0 0 0 21 25 1 0 0 0 0 M END > (S0781) S0781 > (S0781) N-{[4-(2-methylphenoxy)phenyl]sulfonyl}valine > (S0781) none > (S0781) BP; AA; SA > (S0781) valine, N-[[4-(2-methylphenoxy)phenyl]sulfonyl]- > (S0781) true $$$$ -ISIS- 11270914432D 27 29 0 0 0 0 0 0 0 0999 V2000 4.4625 0.2958 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.0375 0.2958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7417 0.7083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 1.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 -0.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -1.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6375 0.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0417 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 0.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6125 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 1.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6125 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6125 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7625 -2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0417 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6125 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -3.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 10 4 2 0 0 0 0 11 8 1 0 0 0 0 12 5 1 0 0 0 0 13 5 2 0 0 0 0 14 18 2 0 0 0 0 15 4 1 0 0 0 0 16 2 1 0 0 0 0 17 2 1 0 0 0 0 18 13 1 0 0 0 0 19 12 2 0 0 0 0 20 8 2 0 0 0 0 21 11 1 0 0 0 0 22 11 2 0 0 0 0 23 16 1 0 0 0 0 24 17 1 0 0 0 0 25 20 1 0 0 0 0 26 25 2 0 0 0 0 27 24 1 0 0 0 0 14 19 1 0 0 0 0 23 27 1 0 0 0 0 22 26 1 0 0 0 0 M END > (S0782) S0782 > (S0782) 1-({[4-(2-methylphenoxy)phenyl]sulfonyl}amino)cyclohexanecarboxylic acid > (S0782) none > (S0782) AC; BP; SA > (S0782) cyclohexanecarboxylic acid, 1-[[[4-(2-methylphenoxy)phenyl]sulfonyl]amino]- > (S0782) true $$$$ -ISIS- 11270914432D 26 27 0 0 0 0 0 0 0 0999 V2000 2.7417 0.8708 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.0167 0.4458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 0.8500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2792 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 1.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 1.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 -2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -2.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5625 2.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -3.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 2.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1333 0.8458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1792 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 -3.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -4.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 9 1 0 0 0 0 9 15 1 0 0 0 0 10 3 1 0 0 0 0 11 4 2 0 0 0 0 12 8 1 0 0 0 0 13 5 1 0 0 0 0 14 5 2 0 0 0 0 15 17 2 0 0 0 0 16 4 1 0 0 0 0 17 14 1 0 0 0 0 18 13 2 0 0 0 0 19 10 1 0 0 0 0 20 8 2 0 0 0 0 21 12 1 0 0 0 0 22 12 2 0 0 0 0 23 19 1 0 0 0 0 24 19 1 0 0 0 0 25 20 1 0 0 0 0 26 25 2 0 0 0 0 15 18 1 0 0 0 0 22 26 1 0 0 0 0 M END > (S0783) S0783 > (S0783) N-{[4-(2-methylphenoxy)phenyl]sulfonyl}leucine > (S0783) none > (S0783) BP; AA; SA > (S0783) leucine, N-[[4-(2-methylphenoxy)phenyl]sulfonyl]- > (S0783) true $$$$ -ISIS- 11270914432D 26 27 0 0 0 0 0 0 0 0999 V2000 2.7417 0.8708 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.0167 0.4458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 0.8500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2792 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 1.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 1.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 -2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -2.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5625 2.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -3.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 2.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 0.4208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1333 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 -3.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5708 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -4.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 9 1 0 0 0 0 9 15 1 0 0 0 0 10 4 2 0 0 0 0 11 8 1 0 0 0 0 12 5 1 0 0 0 0 13 5 2 0 0 0 0 14 3 1 0 0 0 0 15 17 2 0 0 0 0 16 4 1 0 0 0 0 17 13 1 0 0 0 0 18 12 2 0 0 0 0 19 20 1 0 0 0 0 20 14 1 0 0 0 0 21 8 2 0 0 0 0 22 11 1 0 0 0 0 23 11 2 0 0 0 0 24 19 1 0 0 0 0 25 21 1 0 0 0 0 26 25 2 0 0 0 0 15 18 1 0 0 0 0 23 26 1 0 0 0 0 M END > (S0784) S0784 > (S0784) methyl-N-{[4-(2-methylphenoxy)phenyl]sulfonyl}homocysteine > (S0784) none > (S0784) BP; AA; SA > (S0784) homocysteine, S-methyl-N-[[4-(2-methylphenoxy)phenyl]sulfonyl]- > (S0784) true $$$$ -ISIS- 11270914432D 25 27 0 0 0 0 0 0 0 0999 V2000 0.9417 -2.6375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.3667 -3.2167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.4250 -3.0167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7333 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 -3.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 -0.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5500 -2.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 -4.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2208 -1.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 -4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4292 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0500 -1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6292 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 9 1 0 0 0 0 9 15 1 0 0 0 0 10 4 2 0 0 0 0 11 8 1 0 0 0 0 12 5 1 0 0 0 0 13 5 2 0 0 0 0 14 2 1 0 0 0 0 15 18 2 0 0 0 0 16 4 1 0 0 0 0 17 3 1 0 0 0 0 18 13 1 0 0 0 0 19 12 2 0 0 0 0 20 14 1 0 0 0 0 21 8 2 0 0 0 0 22 11 1 0 0 0 0 23 11 2 0 0 0 0 24 21 1 0 0 0 0 25 24 2 0 0 0 0 15 19 1 0 0 0 0 20 17 1 0 0 0 0 23 25 1 0 0 0 0 M END > (S0785) S0785 > (S0785) 1-{[4-(2-methylphenoxy)phenyl]sulfonyl}proline > (S0785) none > (S0785) BP; AA; SA > (S0785) proline, 1-[[4-(2-methylphenoxy)phenyl]sulfonyl]- > (S0785) true $$$$ -ISIS- 11270914432D 29 31 0 0 0 0 0 0 0 0999 V2000 1.5667 1.6083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.9667 0.8833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 0.1708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7167 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 2.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 1.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 4.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 3.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3042 -0.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 4.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 2.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3042 0.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 4.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 4.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 5.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 5.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5417 5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 9 1 0 0 0 0 9 15 1 0 0 0 0 10 3 1 0 0 0 0 11 4 2 0 0 0 0 12 8 1 0 0 0 0 13 5 1 0 0 0 0 14 5 2 0 0 0 0 15 18 2 0 0 0 0 16 4 1 0 0 0 0 17 10 1 0 0 0 0 18 14 1 0 0 0 0 19 13 2 0 0 0 0 20 8 2 0 0 0 0 21 12 1 0 0 0 0 22 12 2 0 0 0 0 23 17 1 0 0 0 0 24 17 2 0 0 0 0 25 20 1 0 0 0 0 26 25 2 0 0 0 0 27 24 1 0 0 0 0 28 23 2 0 0 0 0 29 27 2 0 0 0 0 15 19 1 0 0 0 0 28 29 1 0 0 0 0 22 26 1 0 0 0 0 M END > (S0786) S0786 > (S0786) N-{[4-(2-methylphenoxy)phenyl]sulfonyl}phenylalanine > (S0786) none > (S0786) BP; AA; SA > (S0786) phenylalanine, N-[[4-(2-methylphenoxy)phenyl]sulfonyl]- > (S0786) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 1.7667 0.1708 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.1917 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 0.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -0.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 0.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 0.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -4.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -0.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4375 -1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -3.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 -4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 -4.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 -4.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 7 1 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 5 2 0 0 0 0 11 6 1 0 0 0 0 12 2 1 0 0 0 0 13 2 2 0 0 0 0 14 17 2 0 0 0 0 15 7 1 0 0 0 0 16 5 1 0 0 0 0 17 13 1 0 0 0 0 18 12 2 0 0 0 0 19 6 2 0 0 0 0 20 11 1 0 0 0 0 21 11 2 0 0 0 0 22 19 1 0 0 0 0 23 22 2 0 0 0 0 14 18 1 0 0 0 0 21 23 1 0 0 0 0 M END > (S0787) S0787 > (S0787) N-{[4-(2-methylphenoxy)phenyl]sulfonyl}-beta-alanine > (S0787) none > (S0787) BP; AA; SA > (S0787) beta-alanine, N-[[4-(2-methylphenoxy)phenyl]sulfonyl]- > (S0787) true $$$$ -ISIS- 11270914432D 27 29 0 0 0 0 0 0 0 0999 V2000 4.0542 1.7458 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.0542 0.9208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0625 2.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 1.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7750 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3625 1.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3625 3.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5375 1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -0.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5375 3.1708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6042 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7750 3.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0167 3.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6042 3.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 9 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 8 1 0 0 0 0 8 17 1 0 0 0 0 9 15 1 0 0 0 0 10 4 2 0 0 0 0 11 7 1 0 0 0 0 12 3 1 0 0 0 0 13 3 2 0 0 0 0 14 2 1 0 0 0 0 15 21 2 0 0 0 0 16 20 1 0 0 0 0 17 23 2 0 0 0 0 18 4 1 0 0 0 0 19 11 1 0 0 0 0 20 14 2 0 0 0 0 21 14 1 0 0 0 0 22 12 2 0 0 0 0 23 13 1 0 0 0 0 24 7 2 0 0 0 0 25 11 2 0 0 0 0 26 24 1 0 0 0 0 27 26 2 0 0 0 0 17 22 1 0 0 0 0 9 16 2 0 0 0 0 25 27 1 0 0 0 0 M END > (S0788) S0788 > (S0788) 4-({[4-(2-chlorophenoxy)phenyl]sulfonyl}amino)benzoic acid > (S0788) none > (S0788) AC; HA; BP; SA > (S0788) benzoic acid, 4-[[[4-(2-chlorophenoxy)phenyl]sulfonyl]amino]- > (S0788) true $$$$ -ISIS- 11270914432D 28 30 0 0 0 0 0 0 0 0999 V2000 4.7750 -0.6167 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.0625 -1.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 -0.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 0.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4375 -3.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -4.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 -3.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2542 -4.9292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 9 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 8 1 0 0 0 0 8 16 1 0 0 0 0 9 14 2 0 0 0 0 10 4 2 0 0 0 0 11 7 1 0 0 0 0 12 3 1 0 0 0 0 13 3 2 0 0 0 0 14 24 1 0 0 0 0 15 23 2 0 0 0 0 16 22 2 0 0 0 0 17 2 1 0 0 0 0 18 4 1 0 0 0 0 19 17 1 0 0 0 0 20 11 1 0 0 0 0 21 12 2 0 0 0 0 22 13 1 0 0 0 0 23 19 1 0 0 0 0 24 19 2 0 0 0 0 25 7 2 0 0 0 0 26 11 2 0 0 0 0 27 25 1 0 0 0 0 28 27 2 0 0 0 0 16 21 1 0 0 0 0 15 9 1 0 0 0 0 26 28 1 0 0 0 0 M END > (S0789) S0789 > (S0789) 4-[({[4-(2-chlorophenoxy)phenyl]sulfonyl}amino)methyl]benzoic acid > (S0789) none > (S0789) AC; HA; BP; SA > (S0789) benzoic acid, 4-[[[[4-(2-chlorophenoxy)phenyl]sulfonyl]amino]methyl]- > (S0789) true $$$$ -ISIS- 11270914432D 22 23 0 0 0 0 0 0 0 0999 V2000 2.8125 -3.4750 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.6375 -3.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0500 -4.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 -4.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 -3.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -4.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -0.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 -3.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 1.4958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 -4.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 10 8 1 0 0 0 0 11 5 2 0 0 0 0 12 3 1 0 0 0 0 13 3 2 0 0 0 0 14 18 2 0 0 0 0 15 10 1 0 0 0 0 16 5 1 0 0 0 0 17 12 2 0 0 0 0 18 13 1 0 0 0 0 19 8 2 0 0 0 0 20 10 2 0 0 0 0 21 19 1 0 0 0 0 22 21 2 0 0 0 0 14 17 1 0 0 0 0 20 22 1 0 0 0 0 M END > (S0790) S0790 > (S0790) 2-({[4-(2-chlorophenoxy)phenyl]sulfonyl}amino)acetic acid > (S0790) none > (S0790) HA; BP; AA; SA > (S0790) glycine, N-[[4-(2-chlorophenoxy)phenyl]sulfonyl]- > (S0790) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 2.9625 0.8583 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.5375 1.5750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9417 2.3000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7750 2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 1.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 0.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2250 -2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -2.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 3.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9750 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 1.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4667 -3.4417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 3.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -4.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -4.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 10 4 2 0 0 0 0 11 8 1 0 0 0 0 12 5 1 0 0 0 0 13 5 2 0 0 0 0 14 18 2 0 0 0 0 15 4 1 0 0 0 0 16 11 1 0 0 0 0 17 12 2 0 0 0 0 18 13 1 0 0 0 0 19 3 1 0 0 0 0 20 8 2 0 0 0 0 21 11 2 0 0 0 0 22 20 1 0 0 0 0 23 22 2 0 0 0 0 14 17 1 0 0 0 0 21 23 1 0 0 0 0 M END > (S0791) S0791 > (S0791) N-{[4-(2-chlorophenoxy)phenyl]sulfonyl}alanine > (S0791) none > (S0791) HA; BP; AA; SA > (S0791) alanine, N-[[4-(2-chlorophenoxy)phenyl]sulfonyl]- > (S0791) true $$$$ -ISIS- 11270914432D 25 26 0 0 0 0 0 0 0 0999 V2000 4.0042 0.9500 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.1792 0.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 1.6625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1792 2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8292 0.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 1.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 -2.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 3.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 -3.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 1.6625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7250 -0.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -0.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 2.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -4.0167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7250 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 -2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 -3.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 9 1 0 0 0 0 9 15 1 0 0 0 0 10 4 2 0 0 0 0 11 8 1 0 0 0 0 12 3 1 0 0 0 0 13 5 1 0 0 0 0 14 5 2 0 0 0 0 15 19 2 0 0 0 0 16 4 1 0 0 0 0 17 11 1 0 0 0 0 18 13 2 0 0 0 0 19 14 1 0 0 0 0 20 8 2 0 0 0 0 21 11 2 0 0 0 0 22 12 1 0 0 0 0 23 12 1 0 0 0 0 24 20 1 0 0 0 0 25 24 2 0 0 0 0 15 18 1 0 0 0 0 21 25 1 0 0 0 0 M END > (S0792) S0792 > (S0792) N-{[4-(2-chlorophenoxy)phenyl]sulfonyl}valine > (S0792) none > (S0792) HA > (S0792) valine, N-[[4-(2-chlorophenoxy)phenyl]sulfonyl]- > (S0792) true $$$$ -ISIS- 11270914432D 27 29 0 0 0 0 0 0 0 0999 V2000 4.4542 0.2208 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.0292 0.2250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7417 0.6333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 0.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3250 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -1.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6292 0.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0375 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6042 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 1.5833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7542 -2.2667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6042 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6042 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0375 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6125 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3250 -3.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 10 4 2 0 0 0 0 11 8 1 0 0 0 0 12 5 1 0 0 0 0 13 5 2 0 0 0 0 14 20 2 0 0 0 0 15 4 1 0 0 0 0 16 11 1 0 0 0 0 17 2 1 0 0 0 0 18 2 1 0 0 0 0 19 12 2 0 0 0 0 20 13 1 0 0 0 0 21 8 2 0 0 0 0 22 11 2 0 0 0 0 23 18 1 0 0 0 0 24 17 1 0 0 0 0 25 21 1 0 0 0 0 26 25 2 0 0 0 0 27 23 1 0 0 0 0 14 19 1 0 0 0 0 27 24 1 0 0 0 0 22 26 1 0 0 0 0 M END > (S0793) S0793 > (S0793) 1-({[4-(2-chlorophenoxy)phenyl]sulfonyl}amino)cyclohexanecarboxylic acid > (S0793) none > (S0793) AC; HA; BP; SA > (S0793) cyclohexanecarboxylic acid, 1-[[[4-(2-chlorophenoxy)phenyl]sulfonyl]amino]- > (S0793) true $$$$ -ISIS- 11270914432D 26 27 0 0 0 0 0 0 0 0999 V2000 2.9667 0.8708 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.2417 0.4458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 0.8500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5042 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 1.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 1.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -2.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 2.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -3.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 2.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4667 -3.4292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 0.8458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4042 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6208 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -4.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 9 1 0 0 0 0 9 15 1 0 0 0 0 10 3 1 0 0 0 0 11 4 2 0 0 0 0 12 8 1 0 0 0 0 13 5 1 0 0 0 0 14 5 2 0 0 0 0 15 19 2 0 0 0 0 16 4 1 0 0 0 0 17 12 1 0 0 0 0 18 13 2 0 0 0 0 19 14 1 0 0 0 0 20 10 1 0 0 0 0 21 8 2 0 0 0 0 22 12 2 0 0 0 0 23 20 1 0 0 0 0 24 20 1 0 0 0 0 25 21 1 0 0 0 0 26 25 2 0 0 0 0 15 18 1 0 0 0 0 22 26 1 0 0 0 0 M END > (S0794) S0794 > (S0794) N-{[4-(2-chlorophenoxy)phenyl]sulfonyl}leucine > (S0794) none > (S0794) HA; BP; AA; SA > (S0794) leucine, N-[[4-(2-chlorophenoxy)phenyl]sulfonyl]- > (S0794) true $$$$ -ISIS- 11270914432D 26 27 0 0 0 0 0 0 0 0999 V2000 2.9625 0.8708 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.2417 0.4458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 0.8500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5042 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 1.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 1.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2250 -2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -2.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 2.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -3.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9750 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 2.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4667 -3.4292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6333 0.4208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0875 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -4.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 9 1 0 0 0 0 9 15 1 0 0 0 0 10 4 2 0 0 0 0 11 8 1 0 0 0 0 12 5 1 0 0 0 0 13 5 2 0 0 0 0 14 3 1 0 0 0 0 15 19 2 0 0 0 0 16 4 1 0 0 0 0 17 11 1 0 0 0 0 18 12 2 0 0 0 0 19 13 1 0 0 0 0 20 21 1 0 0 0 0 21 14 1 0 0 0 0 22 8 2 0 0 0 0 23 11 2 0 0 0 0 24 20 1 0 0 0 0 25 22 1 0 0 0 0 26 25 2 0 0 0 0 15 18 1 0 0 0 0 23 26 1 0 0 0 0 M END > (S0795) S0795 > (S0795) N-{[4-(2-chlorophenoxy)phenyl]sulfonyl}(methyl)homocysteine > (S0795) none > (S0795) HA; BP; AA; SA > (S0795) homocysteine, N-[[4-(2-chlorophenoxy)phenyl]sulfonyl]-S-methyl- > (S0795) true $$$$ -ISIS- 11270914432D 25 27 0 0 0 0 0 0 0 0999 V2000 0.9375 -2.6292 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.3625 -3.2167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.4250 -3.0125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7375 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5125 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 -3.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -2.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 -0.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5583 -2.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 -4.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2250 -1.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 -3.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 0.8333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 -4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4292 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0417 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6292 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 9 1 0 0 0 0 9 15 1 0 0 0 0 10 4 2 0 0 0 0 11 8 1 0 0 0 0 12 5 1 0 0 0 0 13 5 2 0 0 0 0 14 2 1 0 0 0 0 15 20 2 0 0 0 0 16 4 1 0 0 0 0 17 3 1 0 0 0 0 18 11 1 0 0 0 0 19 12 2 0 0 0 0 20 13 1 0 0 0 0 21 14 1 0 0 0 0 22 8 2 0 0 0 0 23 11 2 0 0 0 0 24 22 1 0 0 0 0 25 24 2 0 0 0 0 15 19 1 0 0 0 0 21 17 1 0 0 0 0 23 25 1 0 0 0 0 M END > (S0796) S0796 > (S0796) 1-{[4-(2-chlorophenoxy)phenyl]sulfonyl}proline > (S0796) none > (S0796) HA; BP; AA; SA > (S0796) proline, 1-[[4-(2-chlorophenoxy)phenyl]sulfonyl]- > (S0796) true $$$$ -ISIS- 11270914432D 29 31 0 0 0 0 0 0 0 0999 V2000 1.7875 1.6083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.1917 0.8833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 0.1708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9417 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 2.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 1.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7250 4.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6917 3.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 -0.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 4.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5250 2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 2.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 0.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 4.0792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 4.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 5.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 5.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5125 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 9 1 0 0 0 0 9 15 1 0 0 0 0 10 3 1 0 0 0 0 11 4 2 0 0 0 0 12 8 1 0 0 0 0 13 5 1 0 0 0 0 14 5 2 0 0 0 0 15 20 2 0 0 0 0 16 4 1 0 0 0 0 17 12 1 0 0 0 0 18 10 1 0 0 0 0 19 13 2 0 0 0 0 20 14 1 0 0 0 0 21 8 2 0 0 0 0 22 12 2 0 0 0 0 23 18 1 0 0 0 0 24 18 2 0 0 0 0 25 21 1 0 0 0 0 26 25 2 0 0 0 0 27 24 1 0 0 0 0 28 23 2 0 0 0 0 29 27 2 0 0 0 0 15 19 1 0 0 0 0 28 29 1 0 0 0 0 22 26 1 0 0 0 0 M END > (S0797) S0797 > (S0797) N-{[4-(2-chlorophenoxy)phenyl]sulfonyl}phenylalanine > (S0797) none > (S0797) HA; BP; AA; SA > (S0797) phenylalanine, N-[[4-(2-chlorophenoxy)phenyl]sulfonyl]- > (S0797) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 1.9917 0.1750 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.4167 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 0.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 0.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 -2.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 -4.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 0.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 -1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4375 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4917 -4.1167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -0.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 -4.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 -4.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 7 1 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 6 1 0 0 0 0 11 5 2 0 0 0 0 12 2 1 0 0 0 0 13 2 2 0 0 0 0 14 19 2 0 0 0 0 15 7 1 0 0 0 0 16 10 1 0 0 0 0 17 5 1 0 0 0 0 18 12 2 0 0 0 0 19 13 1 0 0 0 0 20 6 2 0 0 0 0 21 10 2 0 0 0 0 22 20 1 0 0 0 0 23 22 2 0 0 0 0 14 18 1 0 0 0 0 21 23 1 0 0 0 0 M END > (S0798) S0798 > (S0798) N-{[4-(2-chlorophenoxy)phenyl]sulfonyl}-beta-alanine > (S0798) none > (S0798) HA; BP; AA; SA > (S0798) beta-alanine, N-[[4-(2-chlorophenoxy)phenyl]sulfonyl]- > (S0798) true $$$$ -ISIS- 11270914432D 28 30 0 0 0 0 0 0 0 0999 V2000 4.0542 1.7833 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.0542 0.9583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0625 2.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 1.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7750 2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3625 1.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -1.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3625 3.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5375 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -0.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5375 3.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6042 2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7750 3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 3.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0167 3.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6042 3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 9 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 8 1 0 0 0 0 8 17 1 0 0 0 0 9 16 2 0 0 0 0 10 4 2 0 0 0 0 11 7 1 0 0 0 0 12 3 1 0 0 0 0 13 3 2 0 0 0 0 14 2 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 18 4 1 0 0 0 0 19 14 1 0 0 0 0 20 14 2 0 0 0 0 21 13 1 0 0 0 0 22 12 2 0 0 0 0 23 11 1 0 0 0 0 24 7 2 0 0 0 0 25 11 2 0 0 0 0 26 23 1 0 0 0 0 27 24 1 0 0 0 0 28 27 2 0 0 0 0 17 22 1 0 0 0 0 15 9 1 0 0 0 0 25 28 1 0 0 0 0 M END > (S0799) S0799 > (S0799) 4-({[4-(2-methoxyphenoxy)phenyl]sulfonyl}amino)benzoic acid > (S0799) none > (S0799) AC; BP; SA > (S0799) benzoic acid, 4-[[[4-(2-methoxyphenoxy)phenyl]sulfonyl]amino]- > (S0799) true $$$$ -ISIS- 11270914432D 29 31 0 0 0 0 0 0 0 0999 V2000 4.7667 -0.6167 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.0542 -1.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 -0.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 0.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -4.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -4.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7750 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -3.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2542 -4.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -5.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6667 -4.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7750 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -5.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 9 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 8 1 0 0 0 0 8 16 1 0 0 0 0 9 15 1 0 0 0 0 10 4 2 0 0 0 0 11 7 1 0 0 0 0 12 3 1 0 0 0 0 13 3 2 0 0 0 0 14 22 1 0 0 0 0 15 23 2 0 0 0 0 16 20 2 0 0 0 0 17 2 1 0 0 0 0 18 4 1 0 0 0 0 19 17 1 0 0 0 0 20 13 1 0 0 0 0 21 12 2 0 0 0 0 22 19 2 0 0 0 0 23 19 1 0 0 0 0 24 11 1 0 0 0 0 25 7 2 0 0 0 0 26 11 2 0 0 0 0 27 24 1 0 0 0 0 28 25 1 0 0 0 0 29 28 2 0 0 0 0 16 21 1 0 0 0 0 9 14 2 0 0 0 0 26 29 1 0 0 0 0 M END > (S0800) S0800 > (S0800) 4-[({[4-(2-methoxyphenoxy)phenyl]sulfonyl}amino)methyl]benzoic acid > (S0800) none > (S0800) AC; BP; SA > (S0800) benzoic acid, 4-[[[[4-(2-methoxyphenoxy)phenyl]sulfonyl]amino]methyl]- > (S0800) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 2.7792 -3.4667 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.6042 -3.4667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -4.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -4.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 -3.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -4.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -0.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -3.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -4.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9250 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9250 1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 10 8 1 0 0 0 0 11 5 2 0 0 0 0 12 3 1 0 0 0 0 13 3 2 0 0 0 0 14 16 2 0 0 0 0 15 5 1 0 0 0 0 16 13 1 0 0 0 0 17 12 2 0 0 0 0 18 10 1 0 0 0 0 19 8 2 0 0 0 0 20 10 2 0 0 0 0 21 18 1 0 0 0 0 22 19 1 0 0 0 0 23 22 2 0 0 0 0 14 17 1 0 0 0 0 20 23 1 0 0 0 0 M END > (S0801) S0801 > (S0801) 2-({[4-(2-methoxyphenoxy)phenyl]sulfonyl}amino)acetic acid > (S0801) none > (S0801) BP; AA; SA > (S0801) glycine, N-[[4-(2-methoxyphenoxy)phenyl]sulfonyl]- > (S0801) true $$$$ -ISIS- 11270914432D 24 25 0 0 0 0 0 0 0 0999 V2000 2.5750 0.8583 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.8542 0.4333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 0.8458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1167 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 1.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 1.5833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 -2.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 2.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 2.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -3.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 -2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -4.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4875 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 -3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -4.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 10 4 2 0 0 0 0 11 8 1 0 0 0 0 12 5 1 0 0 0 0 13 5 2 0 0 0 0 14 16 2 0 0 0 0 15 4 1 0 0 0 0 16 13 1 0 0 0 0 17 12 2 0 0 0 0 18 11 1 0 0 0 0 19 3 1 0 0 0 0 20 8 2 0 0 0 0 21 11 2 0 0 0 0 22 18 1 0 0 0 0 23 20 1 0 0 0 0 24 23 2 0 0 0 0 14 17 1 0 0 0 0 21 24 1 0 0 0 0 M END > (S0802) S0802 > (S0802) N-{[4-(2-methoxyphenoxy)phenyl]sulfonyl}alanine > (S0802) none > (S0802) BP; AA; SA > (S0802) alanine, N-[[4-(2-methoxyphenoxy)phenyl]sulfonyl]- > (S0802) true $$$$ -ISIS- 11270914432D 26 27 0 0 0 0 0 0 0 0999 V2000 3.7542 0.9458 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.9292 0.9458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 1.6583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9292 2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 0.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 1.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 -2.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 3.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 -3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 1.6583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4667 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 2.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 -4.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 -2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 2.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6125 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6125 -3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 9 1 0 0 0 0 9 15 1 0 0 0 0 10 4 2 0 0 0 0 11 8 1 0 0 0 0 12 3 1 0 0 0 0 13 5 1 0 0 0 0 14 5 2 0 0 0 0 15 17 2 0 0 0 0 16 4 1 0 0 0 0 17 14 1 0 0 0 0 18 13 2 0 0 0 0 19 11 1 0 0 0 0 20 8 2 0 0 0 0 21 11 2 0 0 0 0 22 12 1 0 0 0 0 23 12 1 0 0 0 0 24 19 1 0 0 0 0 25 20 1 0 0 0 0 26 25 2 0 0 0 0 15 18 1 0 0 0 0 21 26 1 0 0 0 0 M END > (S0803) S0803 > (S0803) N-{[4-(2-methoxyphenoxy)phenyl]sulfonyl}valine > (S0803) none > (S0803) BP; AA; SA > (S0803) valine, N-[[4-(2-methoxyphenoxy)phenyl]sulfonyl]- > (S0803) true $$$$ -ISIS- 11270914432D 28 30 0 0 0 0 0 0 0 0999 V2000 4.4792 0.2625 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.0542 0.2708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7625 0.6750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0625 -0.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 0.9833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3500 -1.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 0.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0542 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9125 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6292 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 1.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9125 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6292 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7792 -2.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6292 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0542 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7750 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6292 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -3.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 10 4 2 0 0 0 0 11 8 1 0 0 0 0 12 5 1 0 0 0 0 13 5 2 0 0 0 0 14 18 2 0 0 0 0 15 4 1 0 0 0 0 16 2 1 0 0 0 0 17 2 1 0 0 0 0 18 13 1 0 0 0 0 19 12 2 0 0 0 0 20 11 1 0 0 0 0 21 8 2 0 0 0 0 22 11 2 0 0 0 0 23 20 1 0 0 0 0 24 17 1 0 0 0 0 25 16 1 0 0 0 0 26 21 1 0 0 0 0 27 26 2 0 0 0 0 28 24 1 0 0 0 0 14 19 1 0 0 0 0 25 28 1 0 0 0 0 22 27 1 0 0 0 0 M END > (S0804) S0804 > (S0804) 1-({[4-(2-methoxyphenoxy)phenyl]sulfonyl}amino)cyclohexanecarboxylic acid > (S0804) none > (S0804) AC; BP; SA > (S0804) cyclohexanecarboxylic acid, 1-[[[4-(2-methoxyphenoxy)phenyl]sulfonyl]amino]- > (S0804) true $$$$ -ISIS- 11270914432D 27 28 0 0 0 0 0 0 0 0999 V2000 2.5750 0.8625 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.8542 0.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 0.8458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1167 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 1.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 1.5833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 -2.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 2.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 2.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -3.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 0.8375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0125 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -4.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4875 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3083 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -4.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 9 1 0 0 0 0 9 15 1 0 0 0 0 10 3 1 0 0 0 0 11 4 2 0 0 0 0 12 8 1 0 0 0 0 13 5 1 0 0 0 0 14 5 2 0 0 0 0 15 17 2 0 0 0 0 16 4 1 0 0 0 0 17 14 1 0 0 0 0 18 13 2 0 0 0 0 19 12 1 0 0 0 0 20 10 1 0 0 0 0 21 8 2 0 0 0 0 22 12 2 0 0 0 0 23 19 1 0 0 0 0 24 20 1 0 0 0 0 25 20 1 0 0 0 0 26 21 1 0 0 0 0 27 26 2 0 0 0 0 15 18 1 0 0 0 0 22 27 1 0 0 0 0 M END > (S0805) S0805 > (S0805) N-{[4-(2-methoxyphenoxy)phenyl]sulfonyl}leucine > (S0805) none > (S0805) BP; AA; SA > (S0805) leucine, N-[[4-(2-methoxyphenoxy)phenyl]sulfonyl]- > (S0805) true $$$$ -ISIS- 11270914432D 27 28 0 0 0 0 0 0 0 0999 V2000 2.5667 0.8625 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.8500 0.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 0.8458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1125 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 1.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 1.5833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 -2.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 2.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 2.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 0.4208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -3.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3083 0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -4.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4792 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 -4.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 9 1 0 0 0 0 9 15 1 0 0 0 0 10 4 2 0 0 0 0 11 8 1 0 0 0 0 12 5 1 0 0 0 0 13 5 2 0 0 0 0 14 3 1 0 0 0 0 15 17 2 0 0 0 0 16 4 1 0 0 0 0 17 13 1 0 0 0 0 18 12 2 0 0 0 0 19 21 1 0 0 0 0 20 11 1 0 0 0 0 21 14 1 0 0 0 0 22 8 2 0 0 0 0 23 11 2 0 0 0 0 24 19 1 0 0 0 0 25 20 1 0 0 0 0 26 22 1 0 0 0 0 27 26 2 0 0 0 0 15 18 1 0 0 0 0 23 27 1 0 0 0 0 M END > (S0806) S0806 > (S0806) N-{[4-(2-methoxyphenoxy)phenyl]sulfonyl}(methyl)homocysteine > (S0806) none > (S0806) BP; AA; SA > (S0806) homocysteine, N-[[4-(2-methoxyphenoxy)phenyl]sulfonyl]-S-methyl- > (S0806) true $$$$ -ISIS- 11270914432D 26 28 0 0 0 0 0 0 0 0999 V2000 0.9292 -2.6917 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.3625 -3.2792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.4333 -3.0750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7458 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 -2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 -3.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 -2.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0500 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 -0.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5583 -2.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -2.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -4.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 -1.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 -3.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 0.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 -4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4250 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0417 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 -1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 9 1 0 0 0 0 9 15 1 0 0 0 0 10 4 2 0 0 0 0 11 8 1 0 0 0 0 12 5 1 0 0 0 0 13 5 2 0 0 0 0 14 2 1 0 0 0 0 15 18 2 0 0 0 0 16 4 1 0 0 0 0 17 3 1 0 0 0 0 18 13 1 0 0 0 0 19 12 2 0 0 0 0 20 11 1 0 0 0 0 21 14 1 0 0 0 0 22 8 2 0 0 0 0 23 11 2 0 0 0 0 24 20 1 0 0 0 0 25 22 1 0 0 0 0 26 25 2 0 0 0 0 15 19 1 0 0 0 0 21 17 1 0 0 0 0 23 26 1 0 0 0 0 M END > (S0807) S0807 > (S0807) 1-{[4-(2-methoxyphenoxy)phenyl]sulfonyl}proline > (S0807) none > (S0807) BP; AA; SA > (S0807) proline, 1-[[4-(2-methoxyphenoxy)phenyl]sulfonyl]- > (S0807) true $$$$ -ISIS- 11270914432D 30 32 0 0 0 0 0 0 0 0999 V2000 1.3917 1.6208 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.8000 0.8958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 0.1833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5500 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 2.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 1.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 4.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 3.2208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1375 -0.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 4.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1375 0.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 4.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0625 4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 5.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 5.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3750 5.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 9 1 0 0 0 0 9 15 1 0 0 0 0 10 3 1 0 0 0 0 11 4 2 0 0 0 0 12 8 1 0 0 0 0 13 5 1 0 0 0 0 14 5 2 0 0 0 0 15 18 2 0 0 0 0 16 4 1 0 0 0 0 17 10 1 0 0 0 0 18 14 1 0 0 0 0 19 13 2 0 0 0 0 20 12 1 0 0 0 0 21 8 2 0 0 0 0 22 12 2 0 0 0 0 23 17 1 0 0 0 0 24 17 2 0 0 0 0 25 20 1 0 0 0 0 26 21 1 0 0 0 0 27 26 2 0 0 0 0 28 23 2 0 0 0 0 29 24 1 0 0 0 0 30 29 2 0 0 0 0 15 19 1 0 0 0 0 28 30 1 0 0 0 0 22 27 1 0 0 0 0 M END > (S0808) S0808 > (S0808) N-{[4-(2-methoxyphenoxy)phenyl]sulfonyl}phenylalanine > (S0808) none > (S0808) BP; AA; SA > (S0808) phenylalanine, N-[[4-(2-methoxyphenoxy)phenyl]sulfonyl]- > (S0808) true $$$$ -ISIS- 11270914432D 24 25 0 0 0 0 0 0 0 0999 V2000 1.5875 0.1750 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.0042 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 0.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 0.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 -2.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7417 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 -4.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 0.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 -1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -0.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 -4.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -4.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -3.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6125 -4.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 7 1 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 6 1 0 0 0 0 11 5 2 0 0 0 0 12 2 1 0 0 0 0 13 2 2 0 0 0 0 14 17 2 0 0 0 0 15 7 1 0 0 0 0 16 5 1 0 0 0 0 17 13 1 0 0 0 0 18 12 2 0 0 0 0 19 10 1 0 0 0 0 20 6 2 0 0 0 0 21 10 2 0 0 0 0 22 19 1 0 0 0 0 23 20 1 0 0 0 0 24 23 2 0 0 0 0 14 18 1 0 0 0 0 21 24 1 0 0 0 0 M END > (S0809) S0809 > (S0809) N-{[4-(2-methoxyphenoxy)phenyl]sulfonyl}-beta-alanine > (S0809) none > (S0809) BP; AA; SA > (S0809) beta-alanine, N-[[4-(2-methoxyphenoxy)phenyl]sulfonyl]- > (S0809) true $$$$ -ISIS- 11270914432D 21 21 0 0 0 0 0 0 0 0999 V2000 4.2667 -0.5292 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.5500 -0.1042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 0.7333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7792 -1.9625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8417 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6917 0.1958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 -0.9542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 1.9708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -1.9625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -1.1375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -2.7875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 1.1458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9875 0.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 1.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 7 1 0 0 0 0 5 1 1 0 0 0 0 6 3 1 0 0 0 0 7 10 2 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 5 1 0 0 0 0 11 6 2 0 0 0 0 12 4 1 0 0 0 0 13 4 1 0 0 0 0 14 4 1 0 0 0 0 15 3 1 0 0 0 0 16 6 1 0 0 0 0 17 5 2 0 0 0 0 18 19 2 0 0 0 0 19 17 1 0 0 0 0 20 15 1 0 0 0 0 21 15 1 0 0 0 0 18 7 1 0 0 0 0 M END > (S0810) S0810 > (S0810) N-{[3-(trifluoromethyl)phenyl]sulfonyl}valine > (S0810) 250714-85-3 > (S0810) FL; AA; SA > (S0810) valine, N-[[3-(trifluoromethyl)phenyl]sulfonyl]- > (S0810) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 4.3125 -1.1542 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.8875 -1.1500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5917 -0.7417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7375 -3.6375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2667 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 -0.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 -1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 -0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7292 -4.4625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 -3.6292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5625 -3.6417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 0.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7500 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4667 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4667 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 10 2 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 6 1 0 0 0 0 11 5 2 0 0 0 0 12 4 1 0 0 0 0 13 4 1 0 0 0 0 14 4 1 0 0 0 0 15 5 1 0 0 0 0 16 2 1 0 0 0 0 17 2 1 0 0 0 0 18 6 2 0 0 0 0 19 20 2 0 0 0 0 20 18 1 0 0 0 0 21 16 1 0 0 0 0 22 17 1 0 0 0 0 23 22 1 0 0 0 0 19 7 1 0 0 0 0 21 23 1 0 0 0 0 M END > (S0811) S0811 > (S0811) 1-({[3-(trifluoromethyl)phenyl]sulfonyl}amino)cyclohexanecarboxylic acid > (S0811) none > (S0811) AC; FL; SA > (S0811) cyclohexanecarboxylic acid, 1-[[[3-(trifluoromethyl)phenyl]sulfonyl]amino]- > (S0811) true $$$$ -ISIS- 11270914432D 22 22 0 0 0 0 0 0 0 0999 V2000 3.9250 0.0250 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.0917 0.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 0.7375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4792 -2.4625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9167 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 0.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 2.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 -2.8792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -1.7417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -3.1792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 1.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 1.4500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8542 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 7 1 0 0 0 0 5 1 1 0 0 0 0 6 3 1 0 0 0 0 7 10 2 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 5 1 0 0 0 0 11 3 1 0 0 0 0 12 6 2 0 0 0 0 13 4 1 0 0 0 0 14 4 1 0 0 0 0 15 4 1 0 0 0 0 16 6 1 0 0 0 0 17 5 2 0 0 0 0 18 19 2 0 0 0 0 19 17 1 0 0 0 0 20 11 1 0 0 0 0 21 20 1 0 0 0 0 22 20 1 0 0 0 0 18 7 1 0 0 0 0 M END > (S0812) S0812 > (S0812) N-{[3-(trifluoromethyl)phenyl]sulfonyl}leucine > (S0812) 251097-65-1 > (S0812) FL; AA; SA > (S0812) leucine, N-[[3-(trifluoromethyl)phenyl]sulfonyl]- > (S0812) true $$$$ -ISIS- 11270914432D 22 22 0 0 0 0 0 0 0 0999 V2000 3.9250 0.2125 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.0917 0.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 -2.2750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6792 0.9250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9167 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 1.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 0.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 2.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 -2.6917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -1.5542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -2.9917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 1.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 1.6375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 7 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 10 2 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 5 1 0 0 0 0 11 6 2 0 0 0 0 12 3 1 0 0 0 0 13 3 1 0 0 0 0 14 3 1 0 0 0 0 15 4 1 0 0 0 0 16 6 1 0 0 0 0 17 21 1 0 0 0 0 18 5 2 0 0 0 0 19 20 2 0 0 0 0 20 18 1 0 0 0 0 21 15 1 0 0 0 0 22 17 1 0 0 0 0 19 7 1 0 0 0 0 M END > (S0813) S0813 > (S0813) methyl-N-{[3-(trifluoromethyl)phenyl]sulfonyl}homocysteine > (S0813) none > (S0813) FL; AA; SA > (S0813) homocysteine, S-methyl-N-[[3-(trifluoromethyl)phenyl]sulfonyl]- > (S0813) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 1.4500 -1.4792 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.6750 -1.7667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0375 -1.2375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2667 -1.9667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2292 -1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 -0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 -2.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6125 0.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -2.4917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 -2.6000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 -1.3292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 -0.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7750 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 7 1 0 0 0 0 5 1 1 0 0 0 0 6 3 1 0 0 0 0 7 10 2 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 5 1 0 0 0 0 11 6 2 0 0 0 0 12 4 1 0 0 0 0 13 4 1 0 0 0 0 14 4 1 0 0 0 0 15 2 1 0 0 0 0 16 6 1 0 0 0 0 17 3 1 0 0 0 0 18 5 2 0 0 0 0 19 15 1 0 0 0 0 20 21 2 0 0 0 0 21 18 1 0 0 0 0 19 17 1 0 0 0 0 20 7 1 0 0 0 0 M END > (S0814) S0814 > (S0814) 1-{[3-(trifluoromethyl)phenyl]sulfonyl}proline > (S0814) 251096-97-6 > (S0814) FL; AA; SA > (S0814) proline, 1-[[3-(trifluoromethyl)phenyl]sulfonyl]- > (S0814) true $$$$ -ISIS- 11270914432D 25 26 0 0 0 0 0 0 0 0999 V2000 2.7167 0.8125 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.1167 0.0875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 -0.6250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5917 0.7833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4417 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 0.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 1.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 -1.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 0.3583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 0.0583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 0.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 7 1 0 0 0 0 5 1 1 0 0 0 0 6 3 1 0 0 0 0 7 10 2 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 5 1 0 0 0 0 11 3 1 0 0 0 0 12 6 2 0 0 0 0 13 4 1 0 0 0 0 14 4 1 0 0 0 0 15 4 1 0 0 0 0 16 6 1 0 0 0 0 17 11 1 0 0 0 0 18 5 2 0 0 0 0 19 20 2 0 0 0 0 20 18 1 0 0 0 0 21 17 1 0 0 0 0 22 17 2 0 0 0 0 23 22 1 0 0 0 0 24 21 2 0 0 0 0 25 23 2 0 0 0 0 19 7 1 0 0 0 0 25 24 1 0 0 0 0 M END > (S0815) S0815 > (S0815) N-{[3-(trifluoromethyl)phenyl]sulfonyl}phenylalanine > (S0815) 250714-63-7 > (S0815) FL; AA; SA > (S0815) phenylalanine, N-[[3-(trifluoromethyl)phenyl]sulfonyl]- > (S0815) true $$$$ -ISIS- 11270914432D 19 19 0 0 0 0 0 0 0 0999 V2000 3.3667 -0.6542 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.9292 -3.1417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3667 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 -0.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 0.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8500 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 -0.6542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4375 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -2.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 -3.5625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5125 -2.4167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -3.8625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4375 -2.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 -1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 5 2 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 10 1 0 0 0 0 9 1 1 0 0 0 0 10 15 1 0 0 0 0 11 8 2 0 0 0 0 12 2 1 0 0 0 0 13 2 1 0 0 0 0 14 2 1 0 0 0 0 15 9 1 0 0 0 0 16 8 1 0 0 0 0 17 3 2 0 0 0 0 18 19 2 0 0 0 0 19 17 1 0 0 0 0 18 4 1 0 0 0 0 M END > (S0816) S0816 > (S0816) N-{[3-(trifluoromethyl)phenyl]sulfonyl}-beta-alanine > (S0816) none > (S0816) FL; AA; SA > (S0816) beta-alanine, N-[[3-(trifluoromethyl)phenyl]sulfonyl]- > (S0816) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 4.1167 0.6333 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.9417 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1125 -0.1917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 1.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 0.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -2.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 -1.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 2.0583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5917 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 8 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 2 2 0 0 0 0 8 12 2 0 0 0 0 9 4 2 0 0 0 0 10 3 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 4 1 0 0 0 0 14 7 1 0 0 0 0 15 10 1 0 0 0 0 16 10 2 0 0 0 0 17 2 1 0 0 0 0 18 7 1 0 0 0 0 19 17 2 0 0 0 0 20 19 1 0 0 0 0 8 11 1 0 0 0 0 18 20 2 0 0 0 0 M END > (S0817) S0817 > (S0817) 4-{[(2-fluorophenyl)sulfonyl]amino}benzoic acid > (S0817) none > (S0817) AC; FL; SA > (S0817) benzoic acid, 4-[[(2-fluorophenyl)sulfonyl]amino]- > (S0817) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 4.7750 0.6333 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.1917 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0625 0.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 1.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -3.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 -1.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4417 0.6333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 11 1 0 0 0 0 8 2 2 0 0 0 0 9 4 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 3 1 0 0 0 0 13 4 1 0 0 0 0 14 8 1 0 0 0 0 15 12 1 0 0 0 0 16 15 2 0 0 0 0 17 15 1 0 0 0 0 18 2 1 0 0 0 0 19 8 1 0 0 0 0 20 18 2 0 0 0 0 21 20 1 0 0 0 0 19 21 2 0 0 0 0 7 10 2 0 0 0 0 M END > (S0818) S0818 > (S0818) 4-({[(2-fluorophenyl)sulfonyl]amino}methyl)benzoic acid > (S0818) none > (S0818) AC; FL; SA > (S0818) benzoic acid, 4-[[[(2-fluorophenyl)sulfonyl]amino]methyl]- > (S0818) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 3.0625 -1.9417 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.4875 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 -2.6667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 -1.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 -2.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 -3.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 -4.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -0.5125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5625 -3.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 4 1 0 0 0 0 8 2 2 0 0 0 0 9 7 2 0 0 0 0 10 8 1 0 0 0 0 11 7 1 0 0 0 0 12 2 1 0 0 0 0 13 8 1 0 0 0 0 14 12 2 0 0 0 0 15 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > (S0819) S0819 > (S0819) 2-{[(2-fluorophenyl)sulfonyl]amino}acetic acid > (S0819) none > (S0819) FL; AA; SA > (S0819) glycine, N-[(2-fluorophenyl)sulfonyl]- > (S0819) true $$$$ -ISIS- 11270914432D 16 16 0 0 0 0 0 0 0 0999 V2000 3.5875 -0.4667 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.5875 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 0.3583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 0.7708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0167 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4125 -0.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7625 -0.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7292 0.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -0.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -1.2792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 2 2 0 0 0 0 9 5 2 0 0 0 0 10 5 1 0 0 0 0 11 8 1 0 0 0 0 12 2 1 0 0 0 0 13 4 1 0 0 0 0 14 8 1 0 0 0 0 15 12 2 0 0 0 0 16 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > (S0820) S0820 > (S0820) N-[(2-fluorophenyl)sulfonyl]alanine > (S0820) none > (S0820) FL; AA; SA > (S0820) alanine, N-[(2-fluorophenyl)sulfonyl]- > (S0820) true $$$$ -ISIS- 11270914432D 18 18 0 0 0 0 0 0 0 0999 V2000 3.9625 -0.5750 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.2417 -0.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 0.6833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9625 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 0.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 1.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 1.0958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6792 0.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7750 -2.0042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 -2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 3 2 0 0 0 0 9 5 2 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 8 1 0 0 0 0 13 3 1 0 0 0 0 14 8 1 0 0 0 0 15 10 1 0 0 0 0 16 10 1 0 0 0 0 17 13 2 0 0 0 0 18 17 1 0 0 0 0 14 18 2 0 0 0 0 M END > (S0821) S0821 > (S0821) N-[(2-fluorophenyl)sulfonyl]valine > (S0821) none > (S0821) FL; AA; SA > (S0821) valine, N-[(2-fluorophenyl)sulfonyl]- > (S0821) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 3.9167 -1.0917 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.4917 -1.0875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2042 -0.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -0.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -1.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 -0.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 0.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -0.2667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 5 2 0 0 0 0 10 5 1 0 0 0 0 11 8 1 0 0 0 0 12 2 1 0 0 0 0 13 2 1 0 0 0 0 14 4 1 0 0 0 0 15 8 1 0 0 0 0 16 13 1 0 0 0 0 17 12 1 0 0 0 0 18 14 2 0 0 0 0 19 18 1 0 0 0 0 20 16 1 0 0 0 0 15 19 2 0 0 0 0 17 20 1 0 0 0 0 M END > (S0822) S0822 > (S0822) 1-{[(2-fluorophenyl)sulfonyl]amino}cyclohexanecarboxylic acid > (S0822) none > (S0822) AC; FL; SA > (S0822) cyclohexanecarboxylic acid, 1-[[(2-fluorophenyl)sulfonyl]amino]- > (S0822) true $$$$ -ISIS- 11270914432D 19 19 0 0 0 0 0 0 0 0999 V2000 3.5750 -0.1542 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.5667 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 -0.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 0.5583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7417 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 -0.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 0.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 1.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 1.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -0.9667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 1.2708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2792 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2625 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 2 2 0 0 0 0 9 4 1 0 0 0 0 10 5 2 0 0 0 0 11 5 1 0 0 0 0 12 8 1 0 0 0 0 13 2 1 0 0 0 0 14 9 1 0 0 0 0 15 8 1 0 0 0 0 16 14 1 0 0 0 0 17 14 1 0 0 0 0 18 13 2 0 0 0 0 19 18 1 0 0 0 0 15 19 2 0 0 0 0 M END > (S0823) S0823 > (S0823) N-[(2-fluorophenyl)sulfonyl]leucine > (S0823) none > (S0823) FL; AA; SA > (S0823) leucine, N-[(2-fluorophenyl)sulfonyl]- > (S0823) true $$$$ -ISIS- 11270914432D 19 19 0 0 0 0 0 0 0 0999 V2000 3.5750 0.2000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.5667 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 0.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 0.9208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7417 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 0.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 1.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 2.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 1.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -0.6125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2625 1.6333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 2 2 0 0 0 0 9 5 2 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 8 1 0 0 0 0 13 2 1 0 0 0 0 14 15 1 0 0 0 0 15 10 1 0 0 0 0 16 8 1 0 0 0 0 17 14 1 0 0 0 0 18 13 2 0 0 0 0 19 18 1 0 0 0 0 16 19 2 0 0 0 0 M END > (S0824) S0824 > (S0824) N-[(2-fluorophenyl)sulfonyl](methyl)homocysteine > (S0824) none > (S0824) FL; AA; SA > (S0824) homocysteine, N-[(2-fluorophenyl)sulfonyl]-S-methyl- > (S0824) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 1.9375 -1.8250 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.1625 -2.1125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.7167 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 -1.5792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5667 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 -2.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 -0.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 -2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 -0.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -0.1875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 3 2 0 0 0 0 9 5 2 0 0 0 0 10 2 1 0 0 0 0 11 5 1 0 0 0 0 12 4 1 0 0 0 0 13 8 1 0 0 0 0 14 3 1 0 0 0 0 15 10 1 0 0 0 0 16 8 1 0 0 0 0 17 14 2 0 0 0 0 18 17 1 0 0 0 0 15 12 1 0 0 0 0 16 18 2 0 0 0 0 M END > (S0825) S0825 > (S0825) 1-[(2-fluorophenyl)sulfonyl]proline > (S0825) none > (S0825) FL; AA; SA > (S0825) proline, 1-[(2-fluorophenyl)sulfonyl]- > (S0825) true $$$$ -ISIS- 11270914432D 22 23 0 0 0 0 0 0 0 0999 V2000 2.3417 0.8083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.0667 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 0.0833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 -0.6292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4917 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9375 1.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 0.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 -1.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 0.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 2.4708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7750 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7917 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 2 2 0 0 0 0 9 4 1 0 0 0 0 10 5 2 0 0 0 0 11 5 1 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 14 2 1 0 0 0 0 15 8 1 0 0 0 0 16 13 2 0 0 0 0 17 13 1 0 0 0 0 18 14 2 0 0 0 0 19 18 1 0 0 0 0 20 17 2 0 0 0 0 21 16 1 0 0 0 0 22 20 1 0 0 0 0 15 19 2 0 0 0 0 22 21 2 0 0 0 0 M END > (S0826) S0826 > (S0826) N-[(2-fluorophenyl)sulfonyl]phenylalanine > (S0826) none > (S0826) FL; AA; SA > (S0826) phenylalanine, N-[(2-fluorophenyl)sulfonyl]- > (S0826) true $$$$ -ISIS- 11270914432D 16 16 0 0 0 0 0 0 0 0999 V2000 2.7292 -0.0167 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.9417 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 -0.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 0.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5167 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 0.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -0.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -1.6292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -1.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 8 1 0 0 0 0 6 1 1 0 0 0 0 7 2 2 0 0 0 0 8 10 1 0 0 0 0 9 5 2 0 0 0 0 10 6 1 0 0 0 0 11 7 1 0 0 0 0 12 5 1 0 0 0 0 13 2 1 0 0 0 0 14 7 1 0 0 0 0 15 13 2 0 0 0 0 16 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > (S0827) S0827 > (S0827) N-[(2-fluorophenyl)sulfonyl]-beta-alanine > (S0827) none > (S0827) FL; AA; SA > (S0827) beta-alanine, N-[(2-fluorophenyl)sulfonyl]- > (S0827) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 4.1167 0.6333 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.9417 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1125 -0.1917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 1.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 0.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -2.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 -1.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 2.0583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 -0.8125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5917 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 1 2 0 0 0 0 6 9 1 0 0 0 0 7 2 1 0 0 0 0 8 2 2 0 0 0 0 9 12 2 0 0 0 0 10 6 2 0 0 0 0 11 3 1 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 14 6 1 0 0 0 0 15 8 1 0 0 0 0 16 7 1 0 0 0 0 17 11 1 0 0 0 0 18 11 2 0 0 0 0 19 21 2 0 0 0 0 20 7 2 0 0 0 0 21 8 1 0 0 0 0 19 20 1 0 0 0 0 9 13 1 0 0 0 0 M END > (S0828) S0828 > (S0828) 4-{[(2,6-dichlorophenyl)sulfonyl]amino}benzoic acid > (S0828) none > (S0828) AC; HA; SA > (S0828) benzoic acid, 4-[[(2,6-dichlorophenyl)sulfonyl]amino]- > (S0828) true $$$$ -ISIS- 11270914432D 22 23 0 0 0 0 0 0 0 0999 V2000 4.4250 0.6375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.1417 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 0.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 1.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -0.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1417 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 -3.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1125 -1.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 2.3083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -0.1792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5750 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5750 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 2.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 9 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 2 1 0 0 0 0 8 2 2 0 0 0 0 9 11 1 0 0 0 0 10 4 2 0 0 0 0 11 19 2 0 0 0 0 12 18 1 0 0 0 0 13 3 1 0 0 0 0 14 4 1 0 0 0 0 15 8 1 0 0 0 0 16 7 1 0 0 0 0 17 13 1 0 0 0 0 18 17 2 0 0 0 0 19 17 1 0 0 0 0 20 22 2 0 0 0 0 21 7 2 0 0 0 0 22 8 1 0 0 0 0 20 21 1 0 0 0 0 9 12 2 0 0 0 0 M END > (S0829) S0829 > (S0829) 4-({[(2,6-dichlorophenyl)sulfonyl]amino}methyl)benzoic acid > (S0829) none > (S0829) AC; HA; SA > (S0829) benzoic acid, 4-[[[(2,6-dichlorophenyl)sulfonyl]amino]methyl]- > (S0829) true $$$$ -ISIS- 11270914432D 16 16 0 0 0 0 0 0 0 0999 V2000 3.0292 -1.9417 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.4542 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -2.6667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -1.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -2.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -3.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -4.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 -0.5125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 -1.9417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 -3.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6917 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 4 1 0 0 0 0 8 2 1 0 0 0 0 9 2 2 0 0 0 0 10 7 2 0 0 0 0 11 9 1 0 0 0 0 12 8 1 0 0 0 0 13 7 1 0 0 0 0 14 16 2 0 0 0 0 15 8 2 0 0 0 0 16 9 1 0 0 0 0 14 15 1 0 0 0 0 M END > (S0830) S0830 > (S0830) 2-{[(2,6-dichlorophenyl)sulfonyl]amino}acetic acid > (S0830) 19818-06-5 > (S0830) HA; AA; SA > (S0830) glycine, N-[(2,6-dichlorophenyl)sulfonyl]- > (S0830) true $$$$ -ISIS- 11270914432D 17 17 0 0 0 0 0 0 0 0999 V2000 3.5250 -0.4667 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.5250 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 0.3583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 0.7708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9542 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3500 -0.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 -0.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6667 0.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -0.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -1.2875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 -1.2875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 2 1 0 0 0 0 9 2 2 0 0 0 0 10 5 2 0 0 0 0 11 5 1 0 0 0 0 12 9 1 0 0 0 0 13 8 1 0 0 0 0 14 4 1 0 0 0 0 15 17 2 0 0 0 0 16 8 2 0 0 0 0 17 9 1 0 0 0 0 15 16 1 0 0 0 0 M END > (S0831) S0831 > (S0831) N-[(2,6-dichlorophenyl)sulfonyl]alanine > (S0831) none > (S0831) HA; AA; SA > (S0831) alanine, N-[(2,6-dichlorophenyl)sulfonyl]- > (S0831) true $$$$ -ISIS- 11270914432D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.7833 0.8833 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.3583 1.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2083 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 1.5958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0542 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 0.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 1.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0333 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7958 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8875 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8917 2.3083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9125 0.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 -0.5542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4583 0.8833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0333 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4458 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2083 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 3.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 3 1 0 0 0 0 9 3 2 0 0 0 0 10 5 2 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 13 9 1 0 0 0 0 14 8 1 0 0 0 0 15 17 2 0 0 0 0 16 8 2 0 0 0 0 17 9 1 0 0 0 0 18 11 1 0 0 0 0 19 11 1 0 0 0 0 16 15 1 0 0 0 0 M END > (S0832) S0832 > (S0832) N-[(2,6-dichlorophenyl)sulfonyl]valine > (S0832) none > (S0832) HA; AA; SA > (S0832) valine, N-[(2,6-dichlorophenyl)sulfonyl]- > (S0832) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 3.9167 -1.0917 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.6417 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -0.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -1.0875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8792 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -0.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -1.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 -0.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 0.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -0.2667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -2.7625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 2 1 0 0 0 0 9 2 2 0 0 0 0 10 5 2 0 0 0 0 11 5 1 0 0 0 0 12 9 1 0 0 0 0 13 8 1 0 0 0 0 14 4 1 0 0 0 0 15 4 1 0 0 0 0 16 18 2 0 0 0 0 17 8 2 0 0 0 0 18 9 1 0 0 0 0 19 14 1 0 0 0 0 20 15 1 0 0 0 0 21 20 1 0 0 0 0 16 17 1 0 0 0 0 19 21 1 0 0 0 0 M END > (S0833) S0833 > (S0833) 1-{[(2,6-dichlorophenyl)sulfonyl]amino}cyclohexanecarboxylic acid > (S0833) none > (S0833) AC; HA; SA > (S0833) cyclohexanecarboxylic acid, 1-[[(2,6-dichlorophenyl)sulfonyl]amino]- > (S0833) true $$$$ -ISIS- 11270914432D 20 20 0 0 0 0 0 0 0 0999 V2000 3.5042 -0.1542 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.5042 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 0.6708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 1.0833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9292 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 -0.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 -0.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6417 1.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 -0.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 -0.9667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -0.9667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 2.3333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7875 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6417 1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 2 1 0 0 0 0 9 2 2 0 0 0 0 10 4 1 0 0 0 0 11 5 2 0 0 0 0 12 5 1 0 0 0 0 13 9 1 0 0 0 0 14 8 1 0 0 0 0 15 18 2 0 0 0 0 16 10 1 0 0 0 0 17 8 2 0 0 0 0 18 9 1 0 0 0 0 19 16 1 0 0 0 0 20 16 1 0 0 0 0 15 17 1 0 0 0 0 M END > (S0834) S0834 > (S0834) N-[(2,6-dichlorophenyl)sulfonyl]leucine > (S0834) none > (S0834) HA; AA; SA > (S0834) leucine, N-[(2,6-dichlorophenyl)sulfonyl]- > (S0834) true $$$$ -ISIS- 11270914432D 20 20 0 0 0 0 0 0 0 0999 V2000 3.5042 0.2000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.5042 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 1.0333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 1.4458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9292 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 0.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 0.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6417 1.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 0.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 -0.6125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -0.6125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 3.5208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6417 3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 2 1 0 0 0 0 9 2 2 0 0 0 0 10 5 2 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 13 9 1 0 0 0 0 14 8 1 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 17 8 2 0 0 0 0 18 9 1 0 0 0 0 19 11 1 0 0 0 0 20 15 1 0 0 0 0 16 17 1 0 0 0 0 M END > (S0835) S0835 > (S0835) N-[(2,6-dichlorophenyl)sulfonyl](methyl)homocysteine > (S0835) none > (S0835) HA; AA; SA > (S0835) homocysteine, N-[(2,6-dichlorophenyl)sulfonyl]-S-methyl- > (S0835) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.1750 0.5875 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.9500 0.3000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.6042 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5875 0.8333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5458 1.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1125 -0.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 1.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0083 2.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2625 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2833 2.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2833 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 2.2250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 -0.4625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0333 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 3 1 0 0 0 0 9 3 2 0 0 0 0 10 5 2 0 0 0 0 11 2 1 0 0 0 0 12 5 1 0 0 0 0 13 4 1 0 0 0 0 14 9 1 0 0 0 0 15 8 1 0 0 0 0 16 11 1 0 0 0 0 17 19 2 0 0 0 0 18 8 2 0 0 0 0 19 9 1 0 0 0 0 18 17 1 0 0 0 0 13 16 1 0 0 0 0 M END > (S0836) S0836 > (S0836) 1-[(2,6-dichlorophenyl)sulfonyl]proline > (S0836) none > (S0836) HA; AA; SA > (S0836) proline, 1-[(2,6-dichlorophenyl)sulfonyl]- > (S0836) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 2.2792 0.8083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.8792 1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 0.0833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 -0.6292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4375 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 0.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 1.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 1.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 -1.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 0.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 0.8333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1250 2.2250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 2.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 2 1 0 0 0 0 9 2 2 0 0 0 0 10 4 1 0 0 0 0 11 5 2 0 0 0 0 12 5 1 0 0 0 0 13 9 1 0 0 0 0 14 8 1 0 0 0 0 15 10 1 0 0 0 0 16 18 2 0 0 0 0 17 8 2 0 0 0 0 18 9 1 0 0 0 0 19 15 1 0 0 0 0 20 15 2 0 0 0 0 21 20 1 0 0 0 0 22 19 2 0 0 0 0 23 21 2 0 0 0 0 16 17 1 0 0 0 0 22 23 1 0 0 0 0 M END > (S0837) S0837 > (S0837) N-[(2,6-dichlorophenyl)sulfonyl]phenylalanine > (S0837) none > (S0837) HA; AA; SA > (S0837) phenylalanine, N-[(2,6-dichlorophenyl)sulfonyl]- > (S0837) true $$$$ -ISIS- 11270914432D 17 17 0 0 0 0 0 0 0 0999 V2000 2.9125 -1.1250 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.9125 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 -1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 -1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9125 -0.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 2.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -1.9417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -1.9417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0542 0.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9125 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 -3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 -3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 9 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 2 2 0 0 0 0 9 11 1 0 0 0 0 10 5 2 0 0 0 0 11 6 1 0 0 0 0 12 8 1 0 0 0 0 13 7 1 0 0 0 0 14 5 1 0 0 0 0 15 17 2 0 0 0 0 16 7 2 0 0 0 0 17 8 1 0 0 0 0 15 16 1 0 0 0 0 M END > (S0838) S0838 > (S0838) N-[(2,6-dichlorophenyl)sulfonyl]-beta-alanine > (S0838) none > (S0838) HA; AA; SA > (S0838) beta-alanine, N-[(2,6-dichlorophenyl)sulfonyl]- > (S0838) true $$$$ -ISIS- 11270914432D 18 18 0 0 0 0 0 0 0 0999 V2000 0.6625 1.1375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.2375 1.7208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 1.5125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0875 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 1.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 0.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3042 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 0.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 2.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2750 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 0.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 -1.6250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2875 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 5 2 0 0 0 0 10 3 1 0 0 0 0 11 8 1 0 0 0 0 12 5 1 0 0 0 0 13 11 1 0 0 0 0 14 4 1 0 0 0 0 15 14 2 0 0 0 0 16 15 1 0 0 0 0 17 10 1 0 0 0 0 18 10 1 0 0 0 0 16 11 2 0 0 0 0 M END > (S0839) S0839 > (S0839) N-[(3-chlorophenyl)sulfonyl]valine > (S0839) none > (S0839) HA; AA; SA > (S0839) valine, N-[(3-chlorophenyl)sulfonyl]- > (S0839) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 3.9167 -0.6792 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.4917 -0.6750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2042 -0.2667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 0.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 -0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 0.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 -0.6750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 5 2 0 0 0 0 9 4 2 0 0 0 0 10 8 1 0 0 0 0 11 4 1 0 0 0 0 12 2 1 0 0 0 0 13 2 1 0 0 0 0 14 10 1 0 0 0 0 15 5 1 0 0 0 0 16 15 2 0 0 0 0 17 16 1 0 0 0 0 18 13 1 0 0 0 0 19 12 1 0 0 0 0 20 18 1 0 0 0 0 10 17 2 0 0 0 0 19 20 1 0 0 0 0 M END > (S0840) S0840 > (S0840) 1-{[(3-chlorophenyl)sulfonyl]amino}cyclohexanecarboxylic acid > (S0840) none > (S0840) AC; HA; SA > (S0840) cyclohexanecarboxylic acid, 1-[[(3-chlorophenyl)sulfonyl]amino]- > (S0840) true $$$$ -ISIS- 11270914432D 19 19 0 0 0 0 0 0 0 0999 V2000 3.5125 -0.1542 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.6875 -0.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 0.5583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5125 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 0.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -0.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 1.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 1.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -2.6417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 1.2708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8000 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 3 1 0 0 0 0 10 5 2 0 0 0 0 11 8 1 0 0 0 0 12 5 1 0 0 0 0 13 11 1 0 0 0 0 14 4 1 0 0 0 0 15 9 1 0 0 0 0 16 14 2 0 0 0 0 17 16 1 0 0 0 0 18 15 1 0 0 0 0 19 15 1 0 0 0 0 11 17 2 0 0 0 0 M END > (S0841) S0841 > (S0841) N-[(3-chlorophenyl)sulfonyl]leucine > (S0841) none > (S0841) HA; AA; SA > (S0841) leucine, N-[(3-chlorophenyl)sulfonyl]- > (S0841) true $$$$ -ISIS- 11270914432D 19 19 0 0 0 0 0 0 0 0999 V2000 3.5125 0.2083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.6875 0.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 0.9208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5125 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 1.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 0.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 2.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 1.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -2.2792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 1.6333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 5 2 0 0 0 0 10 3 1 0 0 0 0 11 8 1 0 0 0 0 12 5 1 0 0 0 0 13 11 1 0 0 0 0 14 17 1 0 0 0 0 15 4 1 0 0 0 0 16 15 2 0 0 0 0 17 10 1 0 0 0 0 18 16 1 0 0 0 0 19 14 1 0 0 0 0 11 18 2 0 0 0 0 M END > (S0842) S0842 > (S0842) N-[(3-chlorophenyl)sulfonyl](methyl)homocysteine > (S0842) none > (S0842) HA; AA; SA > (S0842) homocysteine, N-[(3-chlorophenyl)sulfonyl]-S-methyl- > (S0842) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 1.9167 -1.8500 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.1125 -2.0625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.5292 -1.4667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7167 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -1.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -2.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7375 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -0.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 0.1583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 5 2 0 0 0 0 10 2 1 0 0 0 0 11 8 1 0 0 0 0 12 5 1 0 0 0 0 13 3 1 0 0 0 0 14 11 1 0 0 0 0 15 4 1 0 0 0 0 16 10 1 0 0 0 0 17 15 2 0 0 0 0 18 17 1 0 0 0 0 16 13 1 0 0 0 0 11 18 2 0 0 0 0 M END > (S0843) S0843 > (S0843) 1-[(3-chlorophenyl)sulfonyl]proline > (S0843) none > (S0843) HA; AA; SA > (S0843) proline, 1-[(3-chlorophenyl)sulfonyl]- > (S0843) true $$$$ -ISIS- 11270914432D 22 23 0 0 0 0 0 0 0 0999 V2000 2.3125 0.8083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.7167 0.0833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 -0.6292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0375 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 0.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 1.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -1.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 0.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 3.2750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 3 1 0 0 0 0 10 5 2 0 0 0 0 11 8 1 0 0 0 0 12 5 1 0 0 0 0 13 9 1 0 0 0 0 14 11 1 0 0 0 0 15 4 1 0 0 0 0 16 15 2 0 0 0 0 17 16 1 0 0 0 0 18 13 2 0 0 0 0 19 13 1 0 0 0 0 20 19 2 0 0 0 0 21 18 1 0 0 0 0 22 20 1 0 0 0 0 11 17 2 0 0 0 0 22 21 2 0 0 0 0 M END > (S0844) S0844 > (S0844) N-[(3-chlorophenyl)sulfonyl]phenylalanine > (S0844) none > (S0844) HA; AA; SA > (S0844) phenylalanine, N-[(3-chlorophenyl)sulfonyl]- > (S0844) true $$$$ -ISIS- 11270914432D 16 16 0 0 0 0 0 0 0 0999 V2000 2.8167 0.0750 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.0167 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 0.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 0.2458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3542 -0.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 -1.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 -1.8500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 2 2 0 0 0 0 6 8 1 0 0 0 0 7 1 1 0 0 0 0 8 11 1 0 0 0 0 9 6 2 0 0 0 0 10 5 1 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 10 1 0 0 0 0 14 2 1 0 0 0 0 15 14 2 0 0 0 0 16 15 1 0 0 0 0 10 16 2 0 0 0 0 M END > (S0845) S0845 > (S0845) N-[(3-chlorophenyl)sulfonyl]-beta-alanine > (S0845) none > (S0845) HA; AA; SA > (S0845) beta-alanine, N-[(3-chlorophenyl)sulfonyl]- > (S0845) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 4.1167 0.9125 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.1125 0.0875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 -1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 1.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 0.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -2.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 -1.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5917 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6042 2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 11 1 0 0 0 0 8 3 2 0 0 0 0 9 4 2 0 0 0 0 10 2 1 0 0 0 0 11 15 2 0 0 0 0 12 14 1 0 0 0 0 13 4 1 0 0 0 0 14 10 2 0 0 0 0 15 10 1 0 0 0 0 16 8 1 0 0 0 0 17 3 1 0 0 0 0 18 17 2 0 0 0 0 19 18 1 0 0 0 0 20 16 1 0 0 0 0 16 19 2 0 0 0 0 7 12 2 0 0 0 0 M END > (S0846) S0846 > (S0846) 4-{[(3-methylphenyl)sulfonyl]amino}benzoic acid > (S0846) none > (S0846) AC; SA > (S0846) benzoic acid, 4-[[(3-methylphenyl)sulfonyl]amino]- > (S0846) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 4.7667 0.6333 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.0542 0.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 1.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -3.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -1.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7750 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2542 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 11 1 0 0 0 0 8 3 2 0 0 0 0 9 4 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 2 1 0 0 0 0 13 4 1 0 0 0 0 14 12 1 0 0 0 0 15 8 1 0 0 0 0 16 14 2 0 0 0 0 17 14 1 0 0 0 0 18 3 1 0 0 0 0 19 18 2 0 0 0 0 20 19 1 0 0 0 0 21 15 1 0 0 0 0 15 20 2 0 0 0 0 7 10 2 0 0 0 0 M END > (S0847) S0847 > (S0847) 4-({[(3-methylphenyl)sulfonyl]amino}methyl)benzoic acid > (S0847) none > (S0847) AC; SA > (S0847) benzoic acid, 4-[[[(3-methylphenyl)sulfonyl]amino]methyl]- > (S0847) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 2.9167 -2.1792 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.3417 -2.7625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 -1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 -1.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 -3.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 -2.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8542 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 -0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 4 1 0 0 0 0 8 3 2 0 0 0 0 9 7 2 0 0 0 0 10 7 1 0 0 0 0 11 8 1 0 0 0 0 12 3 1 0 0 0 0 13 12 2 0 0 0 0 14 13 1 0 0 0 0 15 11 1 0 0 0 0 11 14 2 0 0 0 0 M END > (S0848) S0848 > (S0848) 2-{[(3-methylphenyl)sulfonyl]amino}acetic acid > (S0848) none > (S0848) AA; SA > (S0848) glycine, N-[(3-methylphenyl)sulfonyl]- > (S0848) true $$$$ -ISIS- 11270914432D 16 16 0 0 0 0 0 0 0 0999 V2000 3.2917 -0.3500 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.2917 0.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 0.8875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2917 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7250 0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 -0.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -0.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4375 0.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7250 -0.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 -2.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 5 2 0 0 0 0 10 5 1 0 0 0 0 11 8 1 0 0 0 0 12 3 1 0 0 0 0 13 4 1 0 0 0 0 14 13 2 0 0 0 0 15 14 1 0 0 0 0 16 11 1 0 0 0 0 11 15 2 0 0 0 0 M END > (S0849) S0849 > (S0849) N-[(3-methylphenyl)sulfonyl]alanine > (S0849) none > (S0849) AA; SA > (S0849) alanine, N-[(3-methylphenyl)sulfonyl]- > (S0849) true $$$$ -ISIS- 11270914432D 18 18 0 0 0 0 0 0 0 0999 V2000 3.8750 -0.0042 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.0667 0.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4292 1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 -0.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 0.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 2.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 1.2083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2167 1.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 2.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 5 2 0 0 0 0 9 4 2 0 0 0 0 10 3 1 0 0 0 0 11 4 1 0 0 0 0 12 8 1 0 0 0 0 13 5 1 0 0 0 0 14 13 2 0 0 0 0 15 14 1 0 0 0 0 16 10 1 0 0 0 0 17 10 1 0 0 0 0 18 12 1 0 0 0 0 12 15 2 0 0 0 0 M END > (S0850) S0850 > (S0850) N-[(3-methylphenyl)sulfonyl]valine > (S0850) none > (S0850) AA; SA > (S0850) valine, N-[(3-methylphenyl)sulfonyl]- > (S0850) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 3.9250 -0.6042 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.5000 -0.6000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2042 -0.1917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 0.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -1.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 -0.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 0.7583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 5 2 0 0 0 0 9 4 2 0 0 0 0 10 4 1 0 0 0 0 11 2 1 0 0 0 0 12 2 1 0 0 0 0 13 8 1 0 0 0 0 14 5 1 0 0 0 0 15 14 2 0 0 0 0 16 15 1 0 0 0 0 17 13 1 0 0 0 0 18 11 1 0 0 0 0 19 12 1 0 0 0 0 20 19 1 0 0 0 0 13 16 2 0 0 0 0 20 18 1 0 0 0 0 M END > (S0851) S0851 > (S0851) 1-{[(3-methylphenyl)sulfonyl]amino}cyclohexanecarboxylic acid > (S0851) none > (S0851) AC; SA > (S0851) cyclohexanecarboxylic acid, 1-[[(3-methylphenyl)sulfonyl]amino]- > (S0851) true $$$$ -ISIS- 11270914432D 19 19 0 0 0 0 0 0 0 0999 V2000 3.2875 -0.1542 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.2792 0.6708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 1.0833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2792 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7125 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 -0.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -0.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4250 1.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7125 -0.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 2.3208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5667 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7167 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4250 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 3 1 0 0 0 0 9 4 2 0 0 0 0 10 5 2 0 0 0 0 11 5 1 0 0 0 0 12 9 1 0 0 0 0 13 4 1 0 0 0 0 14 8 1 0 0 0 0 15 13 2 0 0 0 0 16 15 1 0 0 0 0 17 12 1 0 0 0 0 18 14 1 0 0 0 0 19 14 1 0 0 0 0 12 16 2 0 0 0 0 M END > (S0852) S0852 > (S0852) N-[(3-methylphenyl)sulfonyl]leucine > (S0852) none > (S0852) AA; SA > (S0852) leucine, N-[(3-methylphenyl)sulfonyl]- > (S0852) true $$$$ -ISIS- 11270914432D 19 19 0 0 0 0 0 0 0 0999 V2000 3.2875 0.2000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.2792 1.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 1.4375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2792 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7125 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 0.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 0.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4250 1.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7125 0.1958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 3.5083 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 3.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7167 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 5 2 0 0 0 0 10 3 1 0 0 0 0 11 5 1 0 0 0 0 12 8 1 0 0 0 0 13 16 1 0 0 0 0 14 4 1 0 0 0 0 15 14 2 0 0 0 0 16 10 1 0 0 0 0 17 15 1 0 0 0 0 18 13 1 0 0 0 0 19 12 1 0 0 0 0 12 17 2 0 0 0 0 M END > (S0853) S0853 > (S0853) methyl-N-[(3-methylphenyl)sulfonyl]homocysteine > (S0853) none > (S0853) AA; SA > (S0853) homocysteine, S-methyl-N-[(3-methylphenyl)sulfonyl]- > (S0853) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 1.9375 -1.9292 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.1625 -2.2167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.5250 -1.6875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7167 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 -2.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 -0.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 -0.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 -1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 5 2 0 0 0 0 10 2 1 0 0 0 0 11 5 1 0 0 0 0 12 3 1 0 0 0 0 13 8 1 0 0 0 0 14 4 1 0 0 0 0 15 10 1 0 0 0 0 16 14 2 0 0 0 0 17 16 1 0 0 0 0 18 13 1 0 0 0 0 15 12 1 0 0 0 0 13 17 2 0 0 0 0 M END > (S0854) S0854 > (S0854) 1-[(3-methylphenyl)sulfonyl]proline > (S0854) none > (S0854) AA; SA > (S0854) proline, 1-[(3-methylphenyl)sulfonyl]- > (S0854) true $$$$ -ISIS- 11270914432D 22 23 0 0 0 0 0 0 0 0999 V2000 2.0667 0.8000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.4750 0.0833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 -0.6292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7917 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 1.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 0.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 -1.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 0.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -2.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 -2.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 3 1 0 0 0 0 9 4 2 0 0 0 0 10 5 2 0 0 0 0 11 5 1 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 14 4 1 0 0 0 0 15 14 2 0 0 0 0 16 15 1 0 0 0 0 17 13 1 0 0 0 0 18 12 2 0 0 0 0 19 12 1 0 0 0 0 20 19 2 0 0 0 0 21 18 1 0 0 0 0 22 20 1 0 0 0 0 13 16 2 0 0 0 0 22 21 2 0 0 0 0 M END > (S0855) S0855 > (S0855) N-[(3-methylphenyl)sulfonyl]phenylalanine > (S0855) none > (S0855) AA; SA > (S0855) phenylalanine, N-[(3-methylphenyl)sulfonyl]- > (S0855) true $$$$ -ISIS- 11270914432D 16 16 0 0 0 0 0 0 0 0999 V2000 2.2917 -0.9750 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.2875 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -0.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4625 -0.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -0.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 2.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 1.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5750 -2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5750 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 7 1 0 0 0 0 6 1 1 0 0 0 0 7 10 1 0 0 0 0 8 2 2 0 0 0 0 9 5 2 0 0 0 0 10 6 1 0 0 0 0 11 5 1 0 0 0 0 12 8 1 0 0 0 0 13 2 1 0 0 0 0 14 13 2 0 0 0 0 15 14 1 0 0 0 0 16 12 1 0 0 0 0 12 15 2 0 0 0 0 M END > (S0856) S0856 > (S0856) N-[(3-methylphenyl)sulfonyl]-beta-alanine > (S0856) none > (S0856) AA; SA > (S0856) beta-alanine, N-[(3-methylphenyl)sulfonyl]- > (S0856) true $$$$ -ISIS- 11270914432D 24 25 0 0 0 0 0 0 0 0999 V2000 4.1167 1.2083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.1792 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6042 2.6458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9417 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1125 0.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 1.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 2.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5917 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -2.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 3.3583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3250 2.2208 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8792 3.0583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 -0.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4167 1.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 11 1 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 17 1 0 0 0 0 11 20 2 0 0 0 0 12 7 2 0 0 0 0 13 4 1 0 0 0 0 14 3 1 0 0 0 0 15 3 1 0 0 0 0 16 3 1 0 0 0 0 17 13 2 0 0 0 0 18 6 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 21 7 1 0 0 0 0 22 10 1 0 0 0 0 23 18 1 0 0 0 0 24 18 2 0 0 0 0 11 19 1 0 0 0 0 10 2 2 0 0 0 0 M END > (S0857) S0857 > (S0857) 4-({[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl}amino)benzoic acid > (S0857) 612041-77-7 > (S0857) AC; FL; HA; SA > (S0857) benzoic acid, 4-[[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl]amino]- > (S0857) true $$$$ -ISIS- 11270914432D 25 26 0 0 0 0 0 0 0 0999 V2000 4.7750 0.1958 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.1167 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 1.6208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3542 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0625 -0.2167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 0.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -0.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -3.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 1.6083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 2.4458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 0.7958 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 -2.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 3.0708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 11 1 0 0 0 0 8 17 1 0 0 0 0 9 1 2 0 0 0 0 10 1 2 0 0 0 0 11 19 1 0 0 0 0 12 7 2 0 0 0 0 13 4 1 0 0 0 0 14 3 1 0 0 0 0 15 3 1 0 0 0 0 16 3 1 0 0 0 0 17 13 2 0 0 0 0 18 24 1 0 0 0 0 19 25 2 0 0 0 0 20 6 1 0 0 0 0 21 7 1 0 0 0 0 22 8 1 0 0 0 0 23 20 1 0 0 0 0 24 23 2 0 0 0 0 25 23 1 0 0 0 0 8 2 2 0 0 0 0 18 11 2 0 0 0 0 M END > (S0858) S0858 > (S0858) 4-[({[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl}amino)methyl]benzoic acid > (S0858) 690646-04-9 > (S0858) AC; FL; HA; SA > (S0858) benzoic acid, 4-[[[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl]amino]methyl]- > (S0858) true $$$$ -ISIS- 11270914432D 19 19 0 0 0 0 0 0 0 0999 V2000 2.5000 -2.5167 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.4625 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 0.2250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0917 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -3.0792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 -1.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -3.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 -3.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 -4.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 1.0333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 0.4333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 0.0208 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8292 -0.2167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 -3.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 17 1 0 0 0 0 9 1 2 0 0 0 0 10 1 2 0 0 0 0 11 7 1 0 0 0 0 12 4 1 0 0 0 0 13 11 2 0 0 0 0 14 3 1 0 0 0 0 15 3 1 0 0 0 0 16 3 1 0 0 0 0 17 12 2 0 0 0 0 18 8 1 0 0 0 0 19 11 1 0 0 0 0 8 2 2 0 0 0 0 M END > (S0859) S0859 > (S0859) 2-({[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl}amino)acetic acid > (S0859) 612043-42-2 > (S0859) FL; HA; AA; SA > (S0859) glycine, N-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl]- > (S0859) true $$$$ -ISIS- 11270914432D 20 20 0 0 0 0 0 0 0 0999 V2000 3.1792 0.0250 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.8917 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 -2.4667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1792 0.8500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 1.2625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6042 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 0.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 0.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3167 1.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -2.8917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 -3.1875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0375 -1.7417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 0.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -3.2792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 5 2 0 0 0 0 7 4 1 0 0 0 0 8 7 1 0 0 0 0 9 1 2 0 0 0 0 10 1 2 0 0 0 0 11 17 1 0 0 0 0 12 8 2 0 0 0 0 13 5 1 0 0 0 0 14 3 1 0 0 0 0 15 3 1 0 0 0 0 16 3 1 0 0 0 0 17 13 2 0 0 0 0 18 8 1 0 0 0 0 19 11 1 0 0 0 0 20 7 1 0 0 0 0 11 2 2 0 0 0 0 M END > (S0860) S0860 > (S0860) N-{[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl}alanine > (S0860) 1008594-59-9 > (S0860) FL; HA; AA; SA > (S0860) alanine, N-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl]- > (S0860) true $$$$ -ISIS- 11270914432D 22 22 0 0 0 0 0 0 0 0999 V2000 4.4792 0.0375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.0750 0.6083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 -2.7042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8542 0.3833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8917 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 -1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 0.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0500 -0.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8417 -0.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0875 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9375 -3.5042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 -2.9125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -2.4917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4500 0.9500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0375 -1.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -2.2625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2417 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2375 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 7 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 6 2 0 0 0 0 8 5 1 0 0 0 0 9 1 2 0 0 0 0 10 1 2 0 0 0 0 11 17 1 0 0 0 0 12 8 2 0 0 0 0 13 6 1 0 0 0 0 14 4 1 0 0 0 0 15 4 1 0 0 0 0 16 4 1 0 0 0 0 17 13 2 0 0 0 0 18 5 1 0 0 0 0 19 8 1 0 0 0 0 20 11 1 0 0 0 0 21 18 1 0 0 0 0 22 18 1 0 0 0 0 11 3 2 0 0 0 0 M END > (S0861) S0861 > (S0861) N-{[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl}valine > (S0861) FL; HA; AA; SA > (S0861) valine, N-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl]- > (S0861) true $$$$ -ISIS- 11270914432D 24 25 0 0 0 0 0 0 0 0999 V2000 4.0417 -0.3125 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.1917 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -0.3042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3250 0.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9125 -0.3042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7625 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 -1.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 0.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 -0.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7625 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6292 0.1125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -1.0292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4917 0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9125 -1.9792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 6 2 0 0 0 0 8 3 1 0 0 0 0 9 1 2 0 0 0 0 10 1 2 0 0 0 0 11 17 1 0 0 0 0 12 8 2 0 0 0 0 13 6 1 0 0 0 0 14 5 1 0 0 0 0 15 5 1 0 0 0 0 16 5 1 0 0 0 0 17 13 2 0 0 0 0 18 8 1 0 0 0 0 19 11 1 0 0 0 0 20 3 1 0 0 0 0 21 3 1 0 0 0 0 22 21 1 0 0 0 0 23 20 1 0 0 0 0 24 22 1 0 0 0 0 11 2 2 0 0 0 0 24 23 1 0 0 0 0 M END > (S0862) S0862 > (S0862) 1-({[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl}amino)cyclohexanecarboxylic acid > (S0862) 885269-03-4 > (S0862) AC; FL; HA; SA > (S0862) cyclohexanecarboxylic acid, 1-[[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl]amino]- > (S0862) true $$$$ -ISIS- 11270914432D 23 23 0 0 0 0 0 0 0 0999 V2000 3.1625 0.0208 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.8750 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 -2.4667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3375 0.0208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 0.7333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1625 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8750 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 0.8458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 2.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3167 -2.8917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 -3.1917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 1.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 -3.2792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 1.4458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1458 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 6 2 0 0 0 0 8 5 1 0 0 0 0 9 1 2 0 0 0 0 10 1 2 0 0 0 0 11 18 1 0 0 0 0 12 5 1 0 0 0 0 13 8 2 0 0 0 0 14 6 1 0 0 0 0 15 3 1 0 0 0 0 16 3 1 0 0 0 0 17 3 1 0 0 0 0 18 14 2 0 0 0 0 19 8 1 0 0 0 0 20 11 1 0 0 0 0 21 12 1 0 0 0 0 22 21 1 0 0 0 0 23 21 1 0 0 0 0 11 2 2 0 0 0 0 M END > (S0863) S0863 > (S0863) N-{[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl}leucine > (S0863) FL; HA; AA; SA > (S0863) leucine, N-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl]- > (S0863) true $$$$ -ISIS- 11270914432D 23 23 0 0 0 0 0 0 0 0999 V2000 3.1625 0.1875 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.8750 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 -2.3000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3375 0.1958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 0.9083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8750 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 1.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.1958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 2.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3167 -2.7250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 -3.0167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -1.5792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 1.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 -3.1125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 1.6208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5583 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 5 2 0 0 0 0 8 6 1 0 0 0 0 9 1 2 0 0 0 0 10 1 2 0 0 0 0 11 17 1 0 0 0 0 12 8 2 0 0 0 0 13 5 1 0 0 0 0 14 3 1 0 0 0 0 15 3 1 0 0 0 0 16 3 1 0 0 0 0 17 13 2 0 0 0 0 18 6 1 0 0 0 0 19 8 1 0 0 0 0 20 11 1 0 0 0 0 21 22 1 0 0 0 0 22 18 1 0 0 0 0 23 21 1 0 0 0 0 11 2 2 0 0 0 0 M END > (S0864) S0864 > (S0864) N-{[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl}(methyl)homocysteine > (S0864) 1009232-49-8 > (S0864) FL; HA; AA; SA > (S0864) homocysteine, N-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl]-S-methyl- > (S0864) true $$$$ -ISIS- 11270914432D 22 23 0 0 0 0 0 0 0 0999 V2000 1.5917 -2.2125 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.8000 -2.4500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.3875 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 -1.8792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6000 -0.1542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3792 -1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2875 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -1.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 -3.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -2.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 -0.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -0.3667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 0.0583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8125 0.6458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 -0.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5208 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -1.3292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -3.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 7 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 6 2 0 0 0 0 8 4 1 0 0 0 0 9 1 2 0 0 0 0 10 1 2 0 0 0 0 11 14 1 0 0 0 0 12 6 1 0 0 0 0 13 8 2 0 0 0 0 14 12 2 0 0 0 0 15 5 1 0 0 0 0 16 5 1 0 0 0 0 17 5 1 0 0 0 0 18 2 1 0 0 0 0 19 8 1 0 0 0 0 20 4 1 0 0 0 0 21 11 1 0 0 0 0 22 18 1 0 0 0 0 20 22 1 0 0 0 0 11 3 2 0 0 0 0 M END > (S0865) S0865 > (S0865) 1-{[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl}proline > (S0865) 1009684-43-8 > (S0865) FL; HA; AA; SA > (S0865) proline, 1-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl]- > (S0865) true $$$$ -ISIS- 11270914432D 26 27 0 0 0 0 0 0 0 0999 V2000 1.9667 0.8125 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.4167 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 3.2833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3667 0.0875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 -0.6250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6917 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 0.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5625 1.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1375 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -1.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 4.1042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 3.2833 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 3.2833 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 0.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 2.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 6 2 0 0 0 0 8 5 1 0 0 0 0 9 1 2 0 0 0 0 10 1 2 0 0 0 0 11 18 1 0 0 0 0 12 5 1 0 0 0 0 13 8 2 0 0 0 0 14 6 1 0 0 0 0 15 3 1 0 0 0 0 16 3 1 0 0 0 0 17 3 1 0 0 0 0 18 14 2 0 0 0 0 19 8 1 0 0 0 0 20 11 1 0 0 0 0 21 12 1 0 0 0 0 22 21 2 0 0 0 0 23 21 1 0 0 0 0 24 23 2 0 0 0 0 25 22 1 0 0 0 0 26 24 1 0 0 0 0 11 2 2 0 0 0 0 25 26 2 0 0 0 0 M END > (S0866) S0866 > (S0866) N-{[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl}phenylalanine > (S0866) 1008052-19-4 > (S0866) FL; HA; AA; SA > (S0866) phenylalanine, N-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl]- > (S0866) true $$$$ -ISIS- 11270914432D 20 20 0 0 0 0 0 0 0 0999 V2000 2.7167 0.1083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.0250 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 -2.0917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9500 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 0.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -0.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 0.3875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -0.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 -2.9167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 -1.9417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 -2.2417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5375 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 -1.0292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3917 -1.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 17 1 0 0 0 0 7 1 2 0 0 0 0 8 1 2 0 0 0 0 9 11 1 0 0 0 0 10 1 1 0 0 0 0 11 18 1 0 0 0 0 12 4 1 0 0 0 0 13 9 2 0 0 0 0 14 3 1 0 0 0 0 15 3 1 0 0 0 0 16 3 1 0 0 0 0 17 12 2 0 0 0 0 18 10 1 0 0 0 0 19 6 1 0 0 0 0 20 9 1 0 0 0 0 6 2 2 0 0 0 0 M END > (S0867) S0867 > (S0867) N-{[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl}-beta-alanine > (S0867) 612043-43-3 > (S0867) FL; HA; AA; SA > (S0867) beta-alanine, N-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl]- > (S0867) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 4.1167 0.8333 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.1167 1.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1125 0.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 0.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 0.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -2.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8292 2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8292 2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 3.3208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 -1.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 4.1375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 9 1 0 0 0 0 6 4 1 0 0 0 0 7 1 2 0 0 0 0 8 1 2 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 11 5 2 0 0 0 0 12 2 1 0 0 0 0 13 12 2 0 0 0 0 14 3 1 0 0 0 0 15 21 2 0 0 0 0 16 20 1 0 0 0 0 17 6 1 0 0 0 0 18 5 1 0 0 0 0 19 10 1 0 0 0 0 20 14 2 0 0 0 0 21 14 1 0 0 0 0 16 9 2 0 0 0 0 6 10 2 0 0 0 0 M END > (S0868) S0868 > (S0868) 4-{[(3-chloro-4-fluorophenyl)sulfonyl]amino}benzoic acid > (S0868) 612043-04-6 > (S0868) AC; FL; HA; SA > (S0868) benzoic acid, 4-[[(3-chloro-4-fluorophenyl)sulfonyl]amino]- > (S0868) true $$$$ -ISIS- 11270914432D 22 23 0 0 0 0 0 0 0 0999 V2000 4.7750 0.2083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.3542 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0625 -0.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -0.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 0.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -3.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 1.6333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 -2.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 3.0875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 9 1 0 0 0 0 6 4 1 0 0 0 0 7 1 2 0 0 0 0 8 1 2 0 0 0 0 9 14 2 0 0 0 0 10 13 1 0 0 0 0 11 5 2 0 0 0 0 12 2 1 0 0 0 0 13 12 2 0 0 0 0 14 22 1 0 0 0 0 15 21 2 0 0 0 0 16 3 1 0 0 0 0 17 6 1 0 0 0 0 18 5 1 0 0 0 0 19 16 1 0 0 0 0 20 10 1 0 0 0 0 21 19 1 0 0 0 0 22 19 2 0 0 0 0 6 10 2 0 0 0 0 15 9 1 0 0 0 0 M END > (S0869) S0869 > (S0869) 4-({[(3-chloro-4-fluorophenyl)sulfonyl]amino}methyl)benzoic acid > (S0869) 690646-06-1 > (S0869) AC; FL; HA; SA > (S0869) benzoic acid, 4-[[[(3-chloro-4-fluorophenyl)sulfonyl]amino]methyl]- > (S0869) true $$$$ -ISIS- 11270914432D 16 16 0 0 0 0 0 0 0 0999 V2000 2.8875 -2.2000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.4625 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -1.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -2.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -2.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 -0.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 0.5625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2167 0.1083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 0.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 1 2 0 0 0 0 8 1 2 0 0 0 0 9 5 1 0 0 0 0 10 13 1 0 0 0 0 11 2 1 0 0 0 0 12 9 2 0 0 0 0 13 11 2 0 0 0 0 14 6 1 0 0 0 0 15 10 1 0 0 0 0 16 9 1 0 0 0 0 6 10 2 0 0 0 0 M END > (S0870) S0870 > (S0870) 2-{[(3-chloro-4-fluorophenyl)sulfonyl]amino}acetic acid > (S0870) 613657-33-3 > (S0870) FL; HA; AA; SA > (S0870) glycine, N-[(3-chloro-4-fluorophenyl)sulfonyl]- > (S0870) true $$$$ -ISIS- 11270914432D 17 17 0 0 0 0 0 0 0 0999 V2000 3.5250 0.0208 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.7000 0.0208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 0.7333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2417 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3500 0.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 0.8458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 2.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9625 -2.4667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 1.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -3.2875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 13 1 0 0 0 0 11 6 2 0 0 0 0 12 3 1 0 0 0 0 13 12 2 0 0 0 0 14 7 1 0 0 0 0 15 6 1 0 0 0 0 16 10 1 0 0 0 0 17 4 1 0 0 0 0 7 10 2 0 0 0 0 M END > (S0871) S0871 > (S0871) N-[(3-chloro-4-fluorophenyl)sulfonyl]alanine > (S0871) 1009505-66-1 > (S0871) FL; HA; AA; SA > (S0871) alanine, N-[(3-chloro-4-fluorophenyl)sulfonyl]- > (S0871) true $$$$ -ISIS- 11270914432D 19 19 0 0 0 0 0 0 0 0999 V2000 4.3042 -0.2750 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.7250 0.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 1.0958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7375 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7167 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 -0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 0.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 2.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 1.6708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5917 -3.0417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 0.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9750 -2.5792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 4 2 0 0 0 0 7 6 1 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 13 1 0 0 0 0 11 5 2 0 0 0 0 12 4 1 0 0 0 0 13 12 2 0 0 0 0 14 3 1 0 0 0 0 15 7 1 0 0 0 0 16 5 1 0 0 0 0 17 10 1 0 0 0 0 18 14 1 0 0 0 0 19 14 1 0 0 0 0 7 10 2 0 0 0 0 M END > (S0872) S0872 > (S0872) N-[(3-chloro-4-fluorophenyl)sulfonyl]valine > (S0872) 1008660-85-2 > (S0872) FL; HA; AA; SA > (S0872) valine, N-[(3-chloro-4-fluorophenyl)sulfonyl]- > (S0872) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 3.9167 -0.6792 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.4917 -0.6750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2042 -0.2667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 0.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 -0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 -0.6750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 0.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 -2.3417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 4 2 0 0 0 0 7 6 1 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 13 1 0 0 0 0 11 5 2 0 0 0 0 12 4 1 0 0 0 0 13 12 2 0 0 0 0 14 7 1 0 0 0 0 15 5 1 0 0 0 0 16 10 1 0 0 0 0 17 2 1 0 0 0 0 18 2 1 0 0 0 0 19 18 1 0 0 0 0 20 17 1 0 0 0 0 21 19 1 0 0 0 0 7 10 2 0 0 0 0 20 21 1 0 0 0 0 M END > (S0873) S0873 > (S0873) 1-{[(3-chloro-4-fluorophenyl)sulfonyl]amino}cyclohexanecarboxylic acid > (S0873) 690646-08-3 > (S0873) AC; FL; HA; SA > (S0873) cyclohexanecarboxylic acid, 1-[[(3-chloro-4-fluorophenyl)sulfonyl]amino]- > (S0873) true $$$$ -ISIS- 11270914432D 20 20 0 0 0 0 0 0 0 0999 V2000 3.5125 0.0208 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.6875 0.0208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 0.7333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5125 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 0.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 0.8458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 2.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -2.4667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 1.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -3.2792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 1.4458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1417 2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 4 2 0 0 0 0 7 6 1 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 3 1 0 0 0 0 11 14 1 0 0 0 0 12 5 2 0 0 0 0 13 4 1 0 0 0 0 14 13 2 0 0 0 0 15 7 1 0 0 0 0 16 5 1 0 0 0 0 17 11 1 0 0 0 0 18 10 1 0 0 0 0 19 18 1 0 0 0 0 20 18 1 0 0 0 0 7 11 2 0 0 0 0 M END > (S0874) S0874 > (S0874) N-[(3-chloro-4-fluorophenyl)sulfonyl]leucine > (S0874) FL; HA; AA; SA > (S0874) leucine, N-[(3-chloro-4-fluorophenyl)sulfonyl]- > (S0874) true $$$$ -ISIS- 11270914432D 20 20 0 0 0 0 0 0 0 0999 V2000 3.5125 0.2083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.6875 0.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 0.9208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6875 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 0.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 1.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 2.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -2.2792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 1.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -3.1000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 1.6333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 4 1 0 0 0 0 6 3 2 0 0 0 0 7 6 1 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 13 1 0 0 0 0 11 5 2 0 0 0 0 12 3 1 0 0 0 0 13 12 2 0 0 0 0 14 4 1 0 0 0 0 15 7 1 0 0 0 0 16 5 1 0 0 0 0 17 10 1 0 0 0 0 18 19 1 0 0 0 0 19 14 1 0 0 0 0 20 18 1 0 0 0 0 7 10 2 0 0 0 0 M END > (S0875) S0875 > (S0875) N-[(3-chloro-4-fluorophenyl)sulfonyl](methyl)homocysteine > (S0875) 1009235-46-4 > (S0875) FL; HA; AA; SA > (S0875) homocysteine, N-[(3-chloro-4-fluorophenyl)sulfonyl]-S-methyl- > (S0875) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 1.6542 -1.8500 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.8542 -2.0625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.2750 -1.4667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4625 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 -2.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 -1.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 -0.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 0.1583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -0.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4583 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8375 -0.9667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3375 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 4 2 0 0 0 0 7 1 2 0 0 0 0 8 1 2 0 0 0 0 9 6 1 0 0 0 0 10 13 1 0 0 0 0 11 4 1 0 0 0 0 12 5 2 0 0 0 0 13 11 2 0 0 0 0 14 2 1 0 0 0 0 15 9 1 0 0 0 0 16 5 1 0 0 0 0 17 3 1 0 0 0 0 18 10 1 0 0 0 0 19 14 1 0 0 0 0 17 19 1 0 0 0 0 9 10 2 0 0 0 0 M END > (S0876) S0876 > (S0876) 1-[(3-chloro-4-fluorophenyl)sulfonyl]proline > (S0876) FL; HA; AA; SA > (S0876) proline, 1-[(3-chloro-4-fluorophenyl)sulfonyl]- > (S0876) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 2.3125 0.8083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.7167 0.0833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 -0.6292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0375 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 1.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 0.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -1.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 3.2750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 0.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2167 2.4083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 4 2 0 0 0 0 7 6 1 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 3 1 0 0 0 0 11 14 1 0 0 0 0 12 5 2 0 0 0 0 13 4 1 0 0 0 0 14 13 2 0 0 0 0 15 7 1 0 0 0 0 16 5 1 0 0 0 0 17 11 1 0 0 0 0 18 10 1 0 0 0 0 19 18 1 0 0 0 0 20 18 2 0 0 0 0 21 20 1 0 0 0 0 22 19 2 0 0 0 0 23 21 2 0 0 0 0 7 11 2 0 0 0 0 23 22 1 0 0 0 0 M END > (S0877) S0877 > (S0877) N-[(3-chloro-4-fluorophenyl)sulfonyl]phenylalanine > (S0877) 1008956-65-7 > (S0877) FL; HA; AA; SA > (S0877) phenylalanine, N-[(3-chloro-4-fluorophenyl)sulfonyl]- > (S0877) true $$$$ -ISIS- 11270914432D 17 17 0 0 0 0 0 0 0 0999 V2000 3.0250 0.0875 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.2875 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -0.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8792 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 0.4583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6250 0.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -2.3042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 -1.3792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 -0.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 3 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 10 1 0 0 0 0 8 1 1 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 11 2 1 0 0 0 0 12 7 2 0 0 0 0 13 11 2 0 0 0 0 14 4 1 0 0 0 0 15 8 1 0 0 0 0 16 9 1 0 0 0 0 17 7 1 0 0 0 0 4 9 2 0 0 0 0 M END > (S0878) S0878 > (S0878) N-[(3-chloro-4-fluorophenyl)sulfonyl]-beta-alanine > (S0878) 613657-34-4 > (S0878) FL; HA; AA; SA > (S0878) beta-alanine, N-[(3-chloro-4-fluorophenyl)sulfonyl]- > (S0878) true $$$$ -ISIS- 11270914432D 19 19 0 0 0 0 0 0 0 0999 V2000 3.9542 0.3583 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.1542 0.5708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 1.3708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7500 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 1.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7625 0.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 1.5750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1167 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 1.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7125 -2.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 2.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 5 2 0 0 0 0 10 3 1 0 0 0 0 11 8 1 0 0 0 0 12 5 1 0 0 0 0 13 11 1 0 0 0 0 14 4 1 0 0 0 0 15 14 2 0 0 0 0 16 15 1 0 0 0 0 17 10 1 0 0 0 0 18 10 1 0 0 0 0 19 13 1 0 0 0 0 11 16 2 0 0 0 0 M END > (S0879) S0879 > (S0879) N-[(3-methoxyphenyl)sulfonyl]valine > (S0879) AA; SA > (S0879) valine, N-[(3-methoxyphenyl)sulfonyl]- > (S0879) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 3.9250 -0.3917 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.5000 -0.3875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2042 0.0208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -1.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 0.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 -0.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 0.9708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 -0.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 5 2 0 0 0 0 9 4 2 0 0 0 0 10 8 1 0 0 0 0 11 4 1 0 0 0 0 12 2 1 0 0 0 0 13 2 1 0 0 0 0 14 10 1 0 0 0 0 15 5 1 0 0 0 0 16 15 2 0 0 0 0 17 16 1 0 0 0 0 18 14 1 0 0 0 0 19 12 1 0 0 0 0 20 13 1 0 0 0 0 21 20 1 0 0 0 0 10 17 2 0 0 0 0 21 19 1 0 0 0 0 M END > (S0880) S0880 > (S0880) 1-{[(3-methoxyphenyl)sulfonyl]amino}cyclohexanecarboxylic acid > (S0880) 708285-81-8 > (S0880) AC; SA > (S0880) cyclohexanecarboxylic acid, 1-[[(3-methoxyphenyl)sulfonyl]amino]- > (S0880) true $$$$ -ISIS- 11270914432D 20 20 0 0 0 0 0 0 0 0999 V2000 3.2875 0.0708 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.2792 0.8958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 1.3083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2792 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7125 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 0.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 0.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4250 1.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7125 0.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7167 -2.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 2.5500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5667 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4417 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4250 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 3.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 3 1 0 0 0 0 10 5 2 0 0 0 0 11 8 1 0 0 0 0 12 5 1 0 0 0 0 13 11 1 0 0 0 0 14 4 1 0 0 0 0 15 9 1 0 0 0 0 16 14 2 0 0 0 0 17 16 1 0 0 0 0 18 13 1 0 0 0 0 19 15 1 0 0 0 0 20 15 1 0 0 0 0 11 17 2 0 0 0 0 M END > (S0881) S0881 > (S0881) N-[(3-methoxyphenyl)sulfonyl]leucine > (S0881) AA; SA > (S0881) leucine, N-[(3-methoxyphenyl)sulfonyl]- > (S0881) true $$$$ -ISIS- 11270914432D 20 20 0 0 0 0 0 0 0 0999 V2000 3.2875 0.2000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.2792 1.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 1.4375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2792 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7125 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 0.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 0.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4250 1.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7125 0.1958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 3.5083 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7167 -2.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 3.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4417 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 5 2 0 0 0 0 10 3 1 0 0 0 0 11 8 1 0 0 0 0 12 5 1 0 0 0 0 13 17 1 0 0 0 0 14 11 1 0 0 0 0 15 4 1 0 0 0 0 16 15 2 0 0 0 0 17 10 1 0 0 0 0 18 16 1 0 0 0 0 19 13 1 0 0 0 0 20 14 1 0 0 0 0 11 18 2 0 0 0 0 M END > (S0882) S0882 > (S0882) N-[(3-methoxyphenyl)sulfonyl](methyl)homocysteine > (S0882) AA; SA > (S0882) homocysteine, N-[(3-methoxyphenyl)sulfonyl]-S-methyl- > (S0882) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 1.6375 -2.0542 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.8625 -2.3417 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.2250 -1.8167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4167 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 -1.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 -2.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 -0.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 -3.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 -0.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 0.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 5 2 0 0 0 0 10 2 1 0 0 0 0 11 8 1 0 0 0 0 12 5 1 0 0 0 0 13 3 1 0 0 0 0 14 4 1 0 0 0 0 15 11 1 0 0 0 0 16 10 1 0 0 0 0 17 14 2 0 0 0 0 18 17 1 0 0 0 0 19 15 1 0 0 0 0 13 16 1 0 0 0 0 11 18 2 0 0 0 0 M END > (S0883) S0883 > (S0883) 1-[(3-methoxyphenyl)sulfonyl]proline > (S0883) 1008243-65-9 > (S0883) AA; SA > (S0883) proline, 1-[(3-methoxyphenyl)sulfonyl]- > (S0883) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 2.0667 0.8250 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.4750 0.1083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 -0.6042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7917 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 0.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 -1.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 2.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 0.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 3.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 3.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 3 1 0 0 0 0 10 5 2 0 0 0 0 11 8 1 0 0 0 0 12 5 1 0 0 0 0 13 9 1 0 0 0 0 14 11 1 0 0 0 0 15 4 1 0 0 0 0 16 15 2 0 0 0 0 17 16 1 0 0 0 0 18 13 2 0 0 0 0 19 13 1 0 0 0 0 20 14 1 0 0 0 0 21 18 1 0 0 0 0 22 19 2 0 0 0 0 23 22 1 0 0 0 0 11 17 2 0 0 0 0 21 23 2 0 0 0 0 M END > (S0884) S0884 > (S0884) N-[(3-methoxyphenyl)sulfonyl]phenylalanine > (S0884) 1008003-24-4 > (S0884) AA; SA > (S0884) phenylalanine, N-[(3-methoxyphenyl)sulfonyl]- > (S0884) true $$$$ -ISIS- 11270914432D 17 17 0 0 0 0 0 0 0 0999 V2000 2.2917 -0.5542 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.2875 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4625 -0.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -0.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -1.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 0.2708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 2.7583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 1.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 -3.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5750 -1.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5750 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 2 2 0 0 0 0 6 8 1 0 0 0 0 7 1 1 0 0 0 0 8 11 1 0 0 0 0 9 6 2 0 0 0 0 10 5 1 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 10 1 0 0 0 0 14 2 1 0 0 0 0 15 14 2 0 0 0 0 16 15 1 0 0 0 0 17 13 1 0 0 0 0 10 16 2 0 0 0 0 M END > (S0885) S0885 > (S0885) N-[(3-methoxyphenyl)sulfonyl]-beta-alanine > (S0885) 350687-91-1 > (S0885) AA; SA > (S0885) beta-alanine, N-[(3-methoxyphenyl)sulfonyl]- > (S0885) true $$$$ -ISIS- 11270914432D 26 28 0 0 0 0 0 0 0 0999 V2000 1.9792 0.6333 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.9792 -0.1917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8958 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 0.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 0.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 -2.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 3.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 3.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6208 -1.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 2.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 2.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 5.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 3.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5625 5.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 5.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 14 2 0 0 0 0 8 4 2 0 0 0 0 9 3 1 0 0 0 0 10 3 2 0 0 0 0 11 2 1 0 0 0 0 12 15 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 4 1 0 0 0 0 17 11 1 0 0 0 0 18 11 2 0 0 0 0 19 10 1 0 0 0 0 20 9 2 0 0 0 0 21 12 1 0 0 0 0 22 21 2 0 0 0 0 23 21 1 0 0 0 0 24 22 1 0 0 0 0 25 23 2 0 0 0 0 26 25 1 0 0 0 0 15 20 1 0 0 0 0 7 13 1 0 0 0 0 24 26 2 0 0 0 0 M END > (S0886) S0886 > (S0886) 4-{[(4-phenoxyphenyl)sulfonyl]amino}benzoic acid > (S0886) 302603-63-0 > (S0886) AC; BP; SA > (S0886) benzoic acid, 4-[[(4-phenoxyphenyl)sulfonyl]amino]- > (S0886) true $$$$ -ISIS- 11270914432D 27 29 0 0 0 0 0 0 0 0999 V2000 4.8250 2.6333 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.1125 2.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 3.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 1.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -1.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2542 2.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 3.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6917 4.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9750 3.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5125 0.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2542 4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9750 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4167 3.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4167 3.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1292 4.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1292 2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8500 3.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8542 3.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 13 1 0 0 0 0 8 4 2 0 0 0 0 9 3 1 0 0 0 0 10 3 2 0 0 0 0 11 15 1 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 14 2 1 0 0 0 0 15 18 2 0 0 0 0 16 4 1 0 0 0 0 17 14 1 0 0 0 0 18 10 1 0 0 0 0 19 9 2 0 0 0 0 20 17 2 0 0 0 0 21 17 1 0 0 0 0 22 11 1 0 0 0 0 23 22 2 0 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 26 24 2 0 0 0 0 27 26 1 0 0 0 0 15 19 1 0 0 0 0 12 7 2 0 0 0 0 25 27 2 0 0 0 0 M END > (S0887) S0887 > (S0887) 4-({[(4-phenoxyphenyl)sulfonyl]amino}methyl)benzoic acid > (S0887) 885269-05-6 > (S0887) AC; BP; SA > (S0887) benzoic acid, 4-[[[(4-phenoxyphenyl)sulfonyl]amino]methyl]- > (S0887) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 4.9250 -1.1292 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.7500 -1.1292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1625 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9917 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9250 -1.9542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9250 -0.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4042 -1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 -1.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4042 -2.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 0.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 0.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 5 2 0 0 0 0 9 3 1 0 0 0 0 10 3 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 5 1 0 0 0 0 14 10 1 0 0 0 0 15 9 2 0 0 0 0 16 11 1 0 0 0 0 17 16 2 0 0 0 0 18 16 1 0 0 0 0 19 17 1 0 0 0 0 20 18 2 0 0 0 0 21 20 1 0 0 0 0 12 15 1 0 0 0 0 19 21 2 0 0 0 0 M END > (S0888) S0888 > (S0888) 2-{[(4-phenoxyphenyl)sulfonyl]amino}acetic acid > (S0888) 885269-07-8 > (S0888) BP; AA; SA > (S0888) glycine, N-[(4-phenoxyphenyl)sulfonyl]- > (S0888) true $$$$ -ISIS- 11270914432D 22 23 0 0 0 0 0 0 0 0999 V2000 2.5042 -2.5250 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.7917 -2.9417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 -2.5292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0750 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 -3.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 -1.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -1.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 -0.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -1.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1042 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1042 -2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8167 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8167 -2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5375 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5417 -2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 5 1 0 0 0 0 10 5 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 4 1 0 0 0 0 14 10 1 0 0 0 0 15 9 2 0 0 0 0 16 11 1 0 0 0 0 17 3 1 0 0 0 0 18 16 2 0 0 0 0 19 16 1 0 0 0 0 20 18 1 0 0 0 0 21 19 2 0 0 0 0 22 21 1 0 0 0 0 12 15 1 0 0 0 0 20 22 2 0 0 0 0 M END > (S0889) S0889 > (S0889) N-[(4-phenoxyphenyl)sulfonyl]alanine > (S0889) BP; AA; SA > (S0889) alanine, N-[(4-phenoxyphenyl)sulfonyl]- > (S0889) true $$$$ -ISIS- 11270914432D 24 25 0 0 0 0 0 0 0 0999 V2000 1.8792 -1.3417 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.0542 -1.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 -0.6292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0542 0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -0.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -2.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 0.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -0.6292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1167 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -1.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8875 0.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5958 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5958 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8417 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 3 1 0 0 0 0 10 5 1 0 0 0 0 11 5 2 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 14 4 1 0 0 0 0 15 11 1 0 0 0 0 16 10 2 0 0 0 0 17 12 1 0 0 0 0 18 9 1 0 0 0 0 19 9 1 0 0 0 0 20 17 2 0 0 0 0 21 17 1 0 0 0 0 22 20 1 0 0 0 0 23 21 2 0 0 0 0 24 23 1 0 0 0 0 13 16 1 0 0 0 0 22 24 2 0 0 0 0 M END > (S0890) S0890 > (S0890) N-[(4-phenoxyphenyl)sulfonyl]valine > (S0890) BP; AA; SA > (S0890) valine, N-[(4-phenoxyphenyl)sulfonyl]- > (S0890) true $$$$ -ISIS- 11270914432D 26 28 0 0 0 0 0 0 0 0999 V2000 3.0542 -2.6167 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.4792 -2.8167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8292 -2.3042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 -2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -3.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 -1.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -1.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6292 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 -3.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -3.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8792 -3.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 -3.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 -2.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4083 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3417 -3.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2083 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -3.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6917 -4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9583 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 5 1 0 0 0 0 10 5 2 0 0 0 0 11 12 1 0 0 0 0 12 16 2 0 0 0 0 13 4 1 0 0 0 0 14 2 1 0 0 0 0 15 2 1 0 0 0 0 16 10 1 0 0 0 0 17 9 2 0 0 0 0 18 11 1 0 0 0 0 19 18 2 0 0 0 0 20 18 1 0 0 0 0 21 14 1 0 0 0 0 22 15 1 0 0 0 0 23 19 1 0 0 0 0 24 20 2 0 0 0 0 25 22 1 0 0 0 0 26 24 1 0 0 0 0 12 17 1 0 0 0 0 21 25 1 0 0 0 0 23 26 2 0 0 0 0 M END > (S0891) S0891 > (S0891) 1-{[(4-phenoxyphenyl)sulfonyl]amino}cyclohexanecarboxylic acid > (S0891) 885269-09-0 > (S0891) AC; BP; SA > (S0891) cyclohexanecarboxylic acid, 1-[[(4-phenoxyphenyl)sulfonyl]amino]- > (S0891) true $$$$ -ISIS- 11270914432D 25 26 0 0 0 0 0 0 0 0999 V2000 2.4875 -1.8042 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.7667 -2.2167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -1.8042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0500 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -1.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -2.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 -0.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -0.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 -0.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0792 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 -1.8042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0792 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 -1.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5125 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5167 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 3 1 0 0 0 0 9 4 2 0 0 0 0 10 5 1 0 0 0 0 11 5 2 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 14 4 1 0 0 0 0 15 11 1 0 0 0 0 16 10 2 0 0 0 0 17 12 1 0 0 0 0 18 8 1 0 0 0 0 19 17 2 0 0 0 0 20 17 1 0 0 0 0 21 18 1 0 0 0 0 22 18 1 0 0 0 0 23 19 1 0 0 0 0 24 20 2 0 0 0 0 25 24 1 0 0 0 0 13 16 1 0 0 0 0 23 25 2 0 0 0 0 M END > (S0892) S0892 > (S0892) N-[(4-phenoxyphenyl)sulfonyl]leucine > (S0892) BP; AA; SA > (S0892) leucine, N-[(4-phenoxyphenyl)sulfonyl]- > (S0892) true $$$$ -ISIS- 11270914432D 25 26 0 0 0 0 0 0 0 0999 V2000 2.4875 -1.4417 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.7667 -1.8625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -1.4500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0500 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -0.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -2.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 -0.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 0.2208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 -0.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0792 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 -1.8625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8125 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0792 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5125 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5167 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 5 1 0 0 0 0 10 5 2 0 0 0 0 11 13 1 0 0 0 0 12 3 1 0 0 0 0 13 15 2 0 0 0 0 14 4 1 0 0 0 0 15 10 1 0 0 0 0 16 9 2 0 0 0 0 17 11 1 0 0 0 0 18 19 1 0 0 0 0 19 12 1 0 0 0 0 20 18 1 0 0 0 0 21 17 2 0 0 0 0 22 17 1 0 0 0 0 23 21 1 0 0 0 0 24 22 2 0 0 0 0 25 24 1 0 0 0 0 13 16 1 0 0 0 0 23 25 2 0 0 0 0 M END > (S0893) S0893 > (S0893) methyl-N-[(4-phenoxyphenyl)sulfonyl]homocysteine > (S0893) BP; AA; SA > (S0893) homocysteine, S-methyl-N-[(4-phenoxyphenyl)sulfonyl]- > (S0893) true $$$$ -ISIS- 11270914432D 24 26 0 0 0 0 0 0 0 0999 V2000 3.8917 -2.1250 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.4667 -2.7042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.2625 -2.5042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5625 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -1.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0500 -1.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5250 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5625 0.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -3.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3792 -1.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1250 2.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 5 1 0 0 0 0 10 5 2 0 0 0 0 11 13 1 0 0 0 0 12 2 1 0 0 0 0 13 17 2 0 0 0 0 14 4 1 0 0 0 0 15 3 1 0 0 0 0 16 9 2 0 0 0 0 17 10 1 0 0 0 0 18 11 1 0 0 0 0 19 12 1 0 0 0 0 20 18 2 0 0 0 0 21 18 1 0 0 0 0 22 20 1 0 0 0 0 23 21 2 0 0 0 0 24 23 1 0 0 0 0 13 16 1 0 0 0 0 19 15 1 0 0 0 0 22 24 2 0 0 0 0 M END > (S0894) S0894 > (S0894) 1-[(4-phenoxyphenyl)sulfonyl]proline > (S0894) BP; AA; SA > (S0894) proline, 1-[(4-phenoxyphenyl)sulfonyl]- > (S0894) true $$$$ -ISIS- 11270914432D 28 30 0 0 0 0 0 0 0 0999 V2000 1.2167 -0.8167 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.6167 -1.5417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -2.2542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3667 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 -1.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 -2.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 2.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 -1.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 -3.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 -4.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -3.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6458 2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6583 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 -4.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 -5.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 2.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4833 1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -5.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8958 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 3 1 0 0 0 0 9 4 2 0 0 0 0 10 5 1 0 0 0 0 11 5 2 0 0 0 0 12 13 1 0 0 0 0 13 16 2 0 0 0 0 14 4 1 0 0 0 0 15 8 1 0 0 0 0 16 11 1 0 0 0 0 17 10 2 0 0 0 0 18 12 1 0 0 0 0 19 15 1 0 0 0 0 20 15 2 0 0 0 0 21 18 2 0 0 0 0 22 18 1 0 0 0 0 23 20 1 0 0 0 0 24 19 2 0 0 0 0 25 21 1 0 0 0 0 26 22 2 0 0 0 0 27 23 2 0 0 0 0 28 26 1 0 0 0 0 13 17 1 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 M END > (S0895) S0895 > (S0895) N-[(4-phenoxyphenyl)sulfonyl]phenylalanine > (S0895) BP; AA; SA > (S0895) phenylalanine, N-[(4-phenoxyphenyl)sulfonyl]- > (S0895) true $$$$ -ISIS- 11270914432D 22 23 0 0 0 0 0 0 0 0999 V2000 1.3875 -2.9375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.1042 -2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -2.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 -3.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 -5.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 -3.6542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 -5.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 -6.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 -1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -1.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 -1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 -4.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5625 -5.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 -2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 -2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4125 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4167 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 7 1 0 0 0 0 6 1 1 0 0 0 0 7 13 1 0 0 0 0 8 5 2 0 0 0 0 9 2 1 0 0 0 0 10 2 2 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 13 6 1 0 0 0 0 14 5 1 0 0 0 0 15 10 1 0 0 0 0 16 9 2 0 0 0 0 17 11 1 0 0 0 0 18 17 2 0 0 0 0 19 17 1 0 0 0 0 20 18 1 0 0 0 0 21 19 2 0 0 0 0 22 21 1 0 0 0 0 12 16 1 0 0 0 0 20 22 2 0 0 0 0 M END > (S0896) S0896 > (S0896) N-[(4-phenoxyphenyl)sulfonyl]-beta-alanine > (S0896) 294661-61-3 > (S0896) BP; AA; SA > (S0896) beta-alanine, N-[(4-phenoxyphenyl)sulfonyl]- > (S0896) true $$$$ -ISIS- 11270914432D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.9833 0.0458 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.4083 0.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 0.4208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5583 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5958 0.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 -0.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3458 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 -0.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 1.0083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9208 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 -1.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7083 -2.7167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3583 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9458 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7333 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 5 2 0 0 0 0 10 3 1 0 0 0 0 11 8 1 0 0 0 0 12 5 1 0 0 0 0 13 11 1 0 0 0 0 14 4 1 0 0 0 0 15 14 2 0 0 0 0 16 15 1 0 0 0 0 17 10 1 0 0 0 0 18 10 1 0 0 0 0 11 16 2 0 0 0 0 M END > (S0897) S0897 > (S0897) N-[(3-fluorophenyl)sulfonyl]valine > (S0897) FL; AA; SA > (S0897) valine, N-[(3-fluorophenyl)sulfonyl]- > (S0897) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 3.9250 -0.6792 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.5000 -0.6792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2042 -0.2667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -1.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 0.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 -0.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 0.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 -0.6792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 5 2 0 0 0 0 9 4 2 0 0 0 0 10 8 1 0 0 0 0 11 4 1 0 0 0 0 12 2 1 0 0 0 0 13 2 1 0 0 0 0 14 10 1 0 0 0 0 15 5 1 0 0 0 0 16 15 2 0 0 0 0 17 16 1 0 0 0 0 18 13 1 0 0 0 0 19 12 1 0 0 0 0 20 18 1 0 0 0 0 17 10 2 0 0 0 0 20 19 1 0 0 0 0 M END > (S0898) S0898 > (S0898) 1-{[(3-fluorophenyl)sulfonyl]amino}cyclohexanecarboxylic acid > (S0898) 885269-11-4 > (S0898) AC; FL; SA > (S0898) cyclohexanecarboxylic acid, 1-[[(3-fluorophenyl)sulfonyl]amino]- > (S0898) true $$$$ -ISIS- 11270914432D 19 19 0 0 0 0 0 0 0 0999 V2000 3.5625 -0.1500 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.7375 -0.1417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 0.5708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5625 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 0.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 -0.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 1.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 1.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.6292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 1.2833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8500 -2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 3 1 0 0 0 0 10 5 2 0 0 0 0 11 8 1 0 0 0 0 12 5 1 0 0 0 0 13 11 1 0 0 0 0 14 4 1 0 0 0 0 15 9 1 0 0 0 0 16 14 2 0 0 0 0 17 16 1 0 0 0 0 18 15 1 0 0 0 0 19 15 1 0 0 0 0 17 11 2 0 0 0 0 M END > (S0899) S0899 > (S0899) N-[(3-fluorophenyl)sulfonyl]leucine > (S0899) FL; AA; SA > (S0899) leucine, N-[(3-fluorophenyl)sulfonyl]- > (S0899) true $$$$ -ISIS- 11270914432D 19 19 0 0 0 0 0 0 0 0999 V2000 3.5625 0.2125 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.7375 0.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 0.9250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5625 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 1.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 0.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 2.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 1.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.2750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 1.6375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 5 2 0 0 0 0 10 3 1 0 0 0 0 11 8 1 0 0 0 0 12 5 1 0 0 0 0 13 11 1 0 0 0 0 14 17 1 0 0 0 0 15 4 1 0 0 0 0 16 15 2 0 0 0 0 17 10 1 0 0 0 0 18 16 1 0 0 0 0 19 14 1 0 0 0 0 18 11 2 0 0 0 0 M END > (S0900) S0900 > (S0900) N-[(3-fluorophenyl)sulfonyl](methyl)homocysteine > (S0900) FL; AA; SA > (S0900) homocysteine, N-[(3-fluorophenyl)sulfonyl]-S-methyl- > (S0900) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 1.9167 -1.8542 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.1125 -2.0667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.5292 -1.4750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7167 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -2.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7375 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -0.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 0.1583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 5 2 0 0 0 0 10 2 1 0 0 0 0 11 8 1 0 0 0 0 12 5 1 0 0 0 0 13 3 1 0 0 0 0 14 11 1 0 0 0 0 15 4 1 0 0 0 0 16 10 1 0 0 0 0 17 15 2 0 0 0 0 18 17 1 0 0 0 0 13 16 1 0 0 0 0 18 11 2 0 0 0 0 M END > (S0901) S0901 > (S0901) 1-[(3-fluorophenyl)sulfonyl]proline > (S0901) FL; AA; SA > (S0901) proline, 1-[(3-fluorophenyl)sulfonyl]- > (S0901) true $$$$ -ISIS- 11270914432D 22 23 0 0 0 0 0 0 0 0999 V2000 2.3750 0.8083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.7792 0.0833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -0.6292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1000 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 1.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 -1.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 0.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 3.2750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8125 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5417 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5125 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5125 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 3 1 0 0 0 0 10 5 2 0 0 0 0 11 8 1 0 0 0 0 12 5 1 0 0 0 0 13 9 1 0 0 0 0 14 11 1 0 0 0 0 15 4 1 0 0 0 0 16 15 2 0 0 0 0 17 16 1 0 0 0 0 18 13 2 0 0 0 0 19 13 1 0 0 0 0 20 19 2 0 0 0 0 21 18 1 0 0 0 0 22 20 1 0 0 0 0 17 11 2 0 0 0 0 21 22 2 0 0 0 0 M END > (S0902) S0902 > (S0902) N-[(3-fluorophenyl)sulfonyl]phenylalanine > (S0902) FL; AA; SA > (S0902) phenylalanine, N-[(3-fluorophenyl)sulfonyl]- > (S0902) true $$$$ -ISIS- 11270914432D 16 16 0 0 0 0 0 0 0 0999 V2000 2.5667 -1.0250 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.5667 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 -1.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -1.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -0.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 2.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7125 1.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 -3.5125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 2 2 0 0 0 0 6 8 1 0 0 0 0 7 1 1 0 0 0 0 8 11 1 0 0 0 0 9 6 2 0 0 0 0 10 5 1 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 10 1 0 0 0 0 14 2 1 0 0 0 0 15 14 2 0 0 0 0 16 15 1 0 0 0 0 16 10 2 0 0 0 0 M END > (S0903) S0903 > (S0903) N-[(3-fluorophenyl)sulfonyl]-beta-alanine > (S0903) 690646-10-7 > (S0903) FL; AA; SA > (S0903) beta-alanine, N-[(3-fluorophenyl)sulfonyl]- > (S0903) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 4.1167 0.6333 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.1167 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1125 -0.1917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 0.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 0.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8375 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -2.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 -1.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 1.4375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5542 1.4458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 3.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8375 2.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 2.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 1 2 0 0 0 0 6 9 1 0 0 0 0 7 2 1 0 0 0 0 8 2 2 0 0 0 0 9 12 2 0 0 0 0 10 6 2 0 0 0 0 11 3 1 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 14 6 1 0 0 0 0 15 8 1 0 0 0 0 16 7 1 0 0 0 0 17 11 1 0 0 0 0 18 11 2 0 0 0 0 19 21 2 0 0 0 0 20 7 2 0 0 0 0 21 8 1 0 0 0 0 20 19 1 0 0 0 0 13 9 1 0 0 0 0 M END > (S0904) S0904 > (S0904) 4-{[(2,6-difluorophenyl)sulfonyl]amino}benzoic acid > (S0904) 885269-13-6 > (S0904) AC; FL; SA > (S0904) benzoic acid, 4-[[(2,6-difluorophenyl)sulfonyl]amino]- > (S0904) true $$$$ -ISIS- 11270914432D 22 23 0 0 0 0 0 0 0 0999 V2000 4.4875 0.6375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.2042 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7750 0.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9000 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 1.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -0.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9167 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 -3.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 -1.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 2.3083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9167 -0.1792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9167 2.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 9 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 2 1 0 0 0 0 8 2 2 0 0 0 0 9 11 1 0 0 0 0 10 4 2 0 0 0 0 11 19 2 0 0 0 0 12 18 1 0 0 0 0 13 3 1 0 0 0 0 14 4 1 0 0 0 0 15 8 1 0 0 0 0 16 7 1 0 0 0 0 17 13 1 0 0 0 0 18 17 2 0 0 0 0 19 17 1 0 0 0 0 20 22 2 0 0 0 0 21 7 2 0 0 0 0 22 8 1 0 0 0 0 21 20 1 0 0 0 0 12 9 2 0 0 0 0 M END > (S0905) S0905 > (S0905) 4-({[(2,6-difluorophenyl)sulfonyl]amino}methyl)benzoic acid > (S0905) 690646-12-9 > (S0905) AC; FL; SA > (S0905) benzoic acid, 4-[[[(2,6-difluorophenyl)sulfonyl]amino]methyl]- > (S0905) true $$$$ -ISIS- 11270914432D 16 16 0 0 0 0 0 0 0 0999 V2000 3.0667 -1.9417 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.4917 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 -2.6667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 -1.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 -2.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 -3.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 -4.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 -0.5125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -1.9417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 -3.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 4 1 0 0 0 0 8 2 1 0 0 0 0 9 2 2 0 0 0 0 10 7 2 0 0 0 0 11 9 1 0 0 0 0 12 8 1 0 0 0 0 13 7 1 0 0 0 0 14 16 2 0 0 0 0 15 8 2 0 0 0 0 16 9 1 0 0 0 0 15 14 1 0 0 0 0 M END > (S0906) S0906 > (S0906) 2-{[(2,6-difluorophenyl)sulfonyl]amino}acetic acid > (S0906) 731003-82-0 > (S0906) FL; AA; SA > (S0906) glycine, N-[(2,6-difluorophenyl)sulfonyl]- > (S0906) true $$$$ -ISIS- 11270914432D 17 17 0 0 0 0 0 0 0 0999 V2000 3.5792 -0.4667 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.5792 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 0.3583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 0.7708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0125 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -0.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -0.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7250 0.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 -0.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -1.2875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -1.2875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 2 1 0 0 0 0 9 2 2 0 0 0 0 10 5 2 0 0 0 0 11 5 1 0 0 0 0 12 9 1 0 0 0 0 13 8 1 0 0 0 0 14 4 1 0 0 0 0 15 17 2 0 0 0 0 16 8 2 0 0 0 0 17 9 1 0 0 0 0 16 15 1 0 0 0 0 M END > (S0907) S0907 > (S0907) N-[(2,6-difluorophenyl)sulfonyl]alanine > (S0907) FL; AA; SA > (S0907) alanine, N-[(2,6-difluorophenyl)sulfonyl]- > (S0907) true $$$$ -ISIS- 11270914432D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.2458 1.1708 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.1792 1.8833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 1.8833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4250 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 0.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9625 1.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 1.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 2.5958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2125 0.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 -0.2667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9250 1.1708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9125 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 3.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 3 1 0 0 0 0 9 3 2 0 0 0 0 10 5 2 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 13 9 1 0 0 0 0 14 8 1 0 0 0 0 15 17 2 0 0 0 0 16 8 2 0 0 0 0 17 9 1 0 0 0 0 18 11 1 0 0 0 0 19 11 1 0 0 0 0 15 16 1 0 0 0 0 M END > (S0908) S0908 > (S0908) N-[(2,6-difluorophenyl)sulfonyl]valine > (S0908) FL; AA; SA > (S0908) valine, N-[(2,6-difluorophenyl)sulfonyl]- > (S0908) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 3.9167 -1.0917 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.6417 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -0.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -1.0875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8792 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -0.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -1.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 -0.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 0.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -0.2667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -2.7625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 2 1 0 0 0 0 9 2 2 0 0 0 0 10 5 2 0 0 0 0 11 5 1 0 0 0 0 12 9 1 0 0 0 0 13 8 1 0 0 0 0 14 4 1 0 0 0 0 15 4 1 0 0 0 0 16 18 2 0 0 0 0 17 8 2 0 0 0 0 18 9 1 0 0 0 0 19 14 1 0 0 0 0 20 15 1 0 0 0 0 21 20 1 0 0 0 0 17 16 1 0 0 0 0 21 19 1 0 0 0 0 M END > (S0909) S0909 > (S0909) 1-{[(2,6-difluorophenyl)sulfonyl]amino}cyclohexanecarboxylic acid > (S0909) 885269-15-8 > (S0909) AC; FL; SA > (S0909) cyclohexanecarboxylic acid, 1-[[(2,6-difluorophenyl)sulfonyl]amino]- > (S0909) true $$$$ -ISIS- 11270914432D 20 20 0 0 0 0 0 0 0 0999 V2000 3.5667 -0.1542 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.5667 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 -0.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 0.5583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7417 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 -0.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 0.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 1.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 1.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.9667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -0.9667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0875 1.2708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8500 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 2 1 0 0 0 0 9 2 2 0 0 0 0 10 4 1 0 0 0 0 11 5 2 0 0 0 0 12 5 1 0 0 0 0 13 9 1 0 0 0 0 14 8 1 0 0 0 0 15 18 2 0 0 0 0 16 10 1 0 0 0 0 17 8 2 0 0 0 0 18 9 1 0 0 0 0 19 16 1 0 0 0 0 20 16 1 0 0 0 0 17 15 1 0 0 0 0 M END > (S0910) S0910 > (S0910) N-[(2,6-difluorophenyl)sulfonyl]leucine > (S0910) FL; AA; SA > (S0910) leucine, N-[(2,6-difluorophenyl)sulfonyl]- > (S0910) true $$$$ -ISIS- 11270914432D 20 20 0 0 0 0 0 0 0 0999 V2000 3.5667 0.2000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.5667 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 1.0333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 1.4458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9917 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 0.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 0.2208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 1.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 0.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.6125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -0.6125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 3.5208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 2 1 0 0 0 0 9 2 2 0 0 0 0 10 5 2 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 13 9 1 0 0 0 0 14 8 1 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 17 8 2 0 0 0 0 18 9 1 0 0 0 0 19 11 1 0 0 0 0 20 15 1 0 0 0 0 17 16 1 0 0 0 0 M END > (S0911) S0911 > (S0911) N-[(2,6-difluorophenyl)sulfonyl](methyl)homocysteine > (S0911) FL; AA; SA > (S0911) homocysteine, N-[(2,6-difluorophenyl)sulfonyl]-S-methyl- > (S0911) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 1.9375 -1.6667 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.1625 -1.9542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.7167 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 -1.4250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5667 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 -2.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 -0.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 -0.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -0.0292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -2.7167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 3 1 0 0 0 0 9 3 2 0 0 0 0 10 5 2 0 0 0 0 11 2 1 0 0 0 0 12 5 1 0 0 0 0 13 4 1 0 0 0 0 14 9 1 0 0 0 0 15 8 1 0 0 0 0 16 11 1 0 0 0 0 17 19 2 0 0 0 0 18 8 2 0 0 0 0 19 9 1 0 0 0 0 18 17 1 0 0 0 0 13 16 1 0 0 0 0 M END > (S0912) S0912 > (S0912) 1-[(2,6-difluorophenyl)sulfonyl]proline > (S0912) FL; AA; SA > (S0912) proline, 1-[(2,6-difluorophenyl)sulfonyl]- > (S0912) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 2.3417 0.8083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.9375 1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 0.0833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 -0.6292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4917 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 0.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 1.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1125 1.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 -1.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 0.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 0.8333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 2.2250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 2.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 2 1 0 0 0 0 9 2 2 0 0 0 0 10 4 1 0 0 0 0 11 5 2 0 0 0 0 12 5 1 0 0 0 0 13 9 1 0 0 0 0 14 8 1 0 0 0 0 15 10 1 0 0 0 0 16 18 2 0 0 0 0 17 8 2 0 0 0 0 18 9 1 0 0 0 0 19 15 1 0 0 0 0 20 15 2 0 0 0 0 21 20 1 0 0 0 0 22 19 2 0 0 0 0 23 21 2 0 0 0 0 17 16 1 0 0 0 0 23 22 1 0 0 0 0 M END > (S0913) S0913 > (S0913) N-[(2,6-difluorophenyl)sulfonyl]phenylalanine > (S0913) FL; AA; SA > (S0913) phenylalanine, N-[(2,6-difluorophenyl)sulfonyl]- > (S0913) true $$$$ -ISIS- 11270914432D 17 17 0 0 0 0 0 0 0 0999 V2000 2.8500 -1.1250 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.8500 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 -1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -0.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 2.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -1.9417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -1.9417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 0.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 -3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 9 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 2 2 0 0 0 0 9 11 1 0 0 0 0 10 5 2 0 0 0 0 11 6 1 0 0 0 0 12 8 1 0 0 0 0 13 7 1 0 0 0 0 14 5 1 0 0 0 0 15 17 2 0 0 0 0 16 7 2 0 0 0 0 17 8 1 0 0 0 0 16 15 1 0 0 0 0 M END > (S0914) S0914 > (S0914) N-[(2,6-difluorophenyl)sulfonyl]-beta-alanine > (S0914) 885269-18-1 > (S0914) FL; AA; SA > (S0914) beta-alanine, N-[(2,6-difluorophenyl)sulfonyl]- > (S0914) true $$$$ -ISIS- 11270914432D 26 28 0 0 0 0 0 0 0 0999 V2000 4.5667 1.0833 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.5667 0.2583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7417 1.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3917 1.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 3.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 4.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -2.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 4.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 4.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 5.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 5.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 6.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 6.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 16 2 0 0 0 0 8 13 2 0 0 0 0 9 8 1 0 0 0 0 10 4 2 0 0 0 0 11 3 1 0 0 0 0 12 3 2 0 0 0 0 13 12 1 0 0 0 0 14 11 2 0 0 0 0 15 2 1 0 0 0 0 16 22 1 0 0 0 0 17 21 2 0 0 0 0 18 9 2 0 0 0 0 19 9 1 0 0 0 0 20 4 1 0 0 0 0 21 15 1 0 0 0 0 22 15 2 0 0 0 0 23 19 2 0 0 0 0 24 18 1 0 0 0 0 25 23 1 0 0 0 0 26 25 1 0 0 0 0 14 8 1 0 0 0 0 7 17 1 0 0 0 0 25 24 2 0 0 0 0 M END > (S0915) S0915 > (S0915) 4-{[(4'-methyl[1,1'-biphenyl]-4-yl)sulfonyl]amino}benzoic acid > (S0915) 885269-21-6 > (S0915) AC; BP; SA > (S0915) benzoic acid, 4-[[(4'-methyl[1,1'-biphenyl]-4-yl)sulfonyl]amino]- > (S0915) true $$$$ -ISIS- 11270914432D 27 29 0 0 0 0 0 0 0 0999 V2000 4.7667 -1.0167 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.0542 -1.4292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 -3.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -1.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 -0.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -3.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -3.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -2.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -3.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -3.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 3.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 15 1 0 0 0 0 8 13 2 0 0 0 0 9 8 1 0 0 0 0 10 4 2 0 0 0 0 11 3 1 0 0 0 0 12 3 2 0 0 0 0 13 12 1 0 0 0 0 14 11 2 0 0 0 0 15 23 2 0 0 0 0 16 22 1 0 0 0 0 17 9 2 0 0 0 0 18 9 1 0 0 0 0 19 2 1 0 0 0 0 20 4 1 0 0 0 0 21 19 1 0 0 0 0 22 21 2 0 0 0 0 23 21 1 0 0 0 0 24 18 2 0 0 0 0 25 17 1 0 0 0 0 26 24 1 0 0 0 0 27 26 1 0 0 0 0 14 8 1 0 0 0 0 16 7 2 0 0 0 0 26 25 2 0 0 0 0 M END > (S0916) S0916 > (S0916) 4-({[(4'-methyl[1,1'-biphenyl]-4-yl)sulfonyl]amino}methyl)benzoic acid > (S0916) 885269-24-9 > (S0916) AC; BP; SA > (S0916) benzoic acid, 4-[[[(4'-methyl[1,1'-biphenyl]-4-yl)sulfonyl]amino]methyl]- > (S0916) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 2.0917 -3.3375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.3750 -2.9125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -4.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -3.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 -2.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 -0.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 13 2 0 0 0 0 9 8 1 0 0 0 0 10 5 2 0 0 0 0 11 3 1 0 0 0 0 12 3 2 0 0 0 0 13 12 1 0 0 0 0 14 11 2 0 0 0 0 15 9 2 0 0 0 0 16 9 1 0 0 0 0 17 5 1 0 0 0 0 18 16 2 0 0 0 0 19 15 1 0 0 0 0 20 18 1 0 0 0 0 21 20 1 0 0 0 0 14 8 1 0 0 0 0 20 19 2 0 0 0 0 M END > (S0917) S0917 > (S0917) 2-{[(4'-methyl[1,1'-biphenyl]-4-yl)sulfonyl]amino}acetic acid > (S0917) 885269-26-1 > (S0917) BP; AA; SA > (S0917) glycine, N-[(4'-methyl[1,1'-biphenyl]-4-yl)sulfonyl]- > (S0917) true $$$$ -ISIS- 11270914432D 22 23 0 0 0 0 0 0 0 0999 V2000 5.0417 -1.4125 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.0042 -0.5792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -0.1417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4292 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -2.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8625 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1167 -0.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9417 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4667 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6542 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7458 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 13 2 0 0 0 0 9 8 1 0 0 0 0 10 4 2 0 0 0 0 11 5 1 0 0 0 0 12 5 2 0 0 0 0 13 12 1 0 0 0 0 14 11 2 0 0 0 0 15 9 2 0 0 0 0 16 9 1 0 0 0 0 17 4 1 0 0 0 0 18 16 2 0 0 0 0 19 15 1 0 0 0 0 20 18 1 0 0 0 0 21 3 1 0 0 0 0 22 20 1 0 0 0 0 14 8 1 0 0 0 0 20 19 2 0 0 0 0 M END > (S0918) S0918 > (S0918) N-[(4'-methyl[1,1'-biphenyl]-4-yl)sulfonyl]alanine > (S0918) BP; AA; SA > (S0918) alanine, N-[(4'-methyl[1,1'-biphenyl]-4-yl)sulfonyl]- > (S0918) true $$$$ -ISIS- 11270914432D 24 25 0 0 0 0 0 0 0 0999 V2000 5.5917 -1.5167 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.6125 -0.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3417 -0.2792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0542 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5750 -2.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -1.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7750 -0.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3542 0.5458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5125 -2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 -0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0375 -1.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 -2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0792 0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6417 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2125 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 14 2 0 0 0 0 9 8 1 0 0 0 0 10 4 2 0 0 0 0 11 5 1 0 0 0 0 12 5 2 0 0 0 0 13 3 1 0 0 0 0 14 12 1 0 0 0 0 15 11 2 0 0 0 0 16 9 2 0 0 0 0 17 9 1 0 0 0 0 18 4 1 0 0 0 0 19 17 2 0 0 0 0 20 16 1 0 0 0 0 21 19 1 0 0 0 0 22 13 1 0 0 0 0 23 13 1 0 0 0 0 24 21 1 0 0 0 0 15 8 1 0 0 0 0 21 20 2 0 0 0 0 M END > (S0919) S0919 > (S0919) N-[(4'-methyl[1,1'-biphenyl]-4-yl)sulfonyl]valine > (S0919) BP; AA; SA > (S0919) valine, N-[(4'-methyl[1,1'-biphenyl]-4-yl)sulfonyl]- > (S0919) true $$$$ -ISIS- 11270914432D 26 28 0 0 0 0 0 0 0 0999 V2000 5.2625 -0.4292 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.8375 -0.4250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5417 -0.0167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6792 0.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -1.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4167 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1292 -2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 -0.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7000 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4167 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6917 -2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1167 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8500 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 0.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1250 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5667 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8292 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5625 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2875 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1250 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 13 2 0 0 0 0 9 8 1 0 0 0 0 10 4 2 0 0 0 0 11 5 1 0 0 0 0 12 5 2 0 0 0 0 13 12 1 0 0 0 0 14 11 2 0 0 0 0 15 9 2 0 0 0 0 16 9 1 0 0 0 0 17 4 1 0 0 0 0 18 2 1 0 0 0 0 19 2 1 0 0 0 0 20 16 2 0 0 0 0 21 15 1 0 0 0 0 22 20 1 0 0 0 0 23 22 1 0 0 0 0 24 19 1 0 0 0 0 25 18 1 0 0 0 0 26 24 1 0 0 0 0 14 8 1 0 0 0 0 25 26 1 0 0 0 0 22 21 2 0 0 0 0 M END > (S0920) S0920 > (S0920) 1-{[(4'-methyl[1,1'-biphenyl]-4-yl)sulfonyl]amino}cyclohexanecarboxylic acid > (S0920) 885269-28-3 > (S0920) AC; BP; SA > (S0920) cyclohexanecarboxylic acid, 1-[[(4'-methyl[1,1'-biphenyl]-4-yl)sulfonyl]amino]- > (S0920) true $$$$ -ISIS- 11270914432D 25 26 0 0 0 0 0 0 0 0999 V2000 1.5417 -1.5125 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.7125 -1.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 -0.7667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7500 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -0.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 0.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2750 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 -0.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1042 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 -2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9083 -0.0250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.3250 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 3 1 0 0 0 0 9 14 2 0 0 0 0 10 9 1 0 0 0 0 11 4 2 0 0 0 0 12 5 1 0 0 0 0 13 5 2 0 0 0 0 14 13 1 0 0 0 0 15 12 2 0 0 0 0 16 10 2 0 0 0 0 17 10 1 0 0 0 0 18 4 1 0 0 0 0 19 17 2 0 0 0 0 20 16 1 0 0 0 0 21 19 1 0 0 0 0 22 8 1 0 0 0 0 23 21 1 0 0 0 0 24 22 1 0 0 0 0 25 22 1 0 0 0 0 15 9 1 0 0 0 0 21 20 2 0 0 0 0 M END > (S0921) S0921 > (S0921) N-[(4'-methyl[1,1'-biphenyl]-4-yl)sulfonyl]leucine > (S0921) BP; AA; SA > (S0921) leucine, N-[(4'-methyl[1,1'-biphenyl]-4-yl)sulfonyl]- > (S0921) true $$$$ -ISIS- 11270914432D 25 26 0 0 0 0 0 0 0 0999 V2000 -1.9833 2.0458 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -2.0333 1.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7625 0.8458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4583 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9375 2.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8083 2.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1875 0.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7875 1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 2.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0375 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8000 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8750 2.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 2.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9750 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5833 -1.1917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5375 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3125 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 13 2 0 0 0 0 9 8 1 0 0 0 0 10 4 2 0 0 0 0 11 5 1 0 0 0 0 12 5 2 0 0 0 0 13 12 1 0 0 0 0 14 11 2 0 0 0 0 15 9 2 0 0 0 0 16 9 1 0 0 0 0 17 3 1 0 0 0 0 18 4 1 0 0 0 0 19 16 2 0 0 0 0 20 15 1 0 0 0 0 21 19 1 0 0 0 0 22 23 1 0 0 0 0 23 17 1 0 0 0 0 24 22 1 0 0 0 0 25 21 1 0 0 0 0 8 14 1 0 0 0 0 20 21 2 0 0 0 0 M END > (S0922) S0922 > (S0922) methyl-N-[(4'-methyl[1,1'-biphenyl]-4-yl)sulfonyl]homocysteine > (S0922) BP; AA; SA > (S0922) homocysteine, S-methyl-N-[(4'-methyl[1,1'-biphenyl]-4-yl)sulfonyl]- > (S0922) true $$$$ -ISIS- 11270914432D 24 26 0 0 0 0 0 0 0 0999 V2000 0.2292 -1.8542 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.5500 -2.1417 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.1833 -1.6167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1375 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 -2.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 -1.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8333 -0.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6375 -2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 -1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8583 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 -0.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8750 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6500 0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 13 2 0 0 0 0 9 8 1 0 0 0 0 10 4 2 0 0 0 0 11 5 1 0 0 0 0 12 5 2 0 0 0 0 13 12 1 0 0 0 0 14 11 2 0 0 0 0 15 9 2 0 0 0 0 16 9 1 0 0 0 0 17 2 1 0 0 0 0 18 4 1 0 0 0 0 19 3 1 0 0 0 0 20 16 2 0 0 0 0 21 15 1 0 0 0 0 22 20 1 0 0 0 0 23 17 1 0 0 0 0 24 22 1 0 0 0 0 14 8 1 0 0 0 0 19 23 1 0 0 0 0 22 21 2 0 0 0 0 M END > (S0923) S0923 > (S0923) 1-[(4'-methyl[1,1'-biphenyl]-4-yl)sulfonyl]proline > (S0923) BP; AA; SA > (S0923) proline, 1-[(4'-methyl[1,1'-biphenyl]-4-yl)sulfonyl]- > (S0923) true $$$$ -ISIS- 11270914432D 28 30 0 0 0 0 0 0 0 0999 V2000 2.7167 2.0625 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.1250 1.3458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 0.6333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8750 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 2.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 2.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 1.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4625 -0.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 3.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 3.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 4.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4625 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 4.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0292 3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0375 4.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7625 4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 3 1 0 0 0 0 9 14 2 0 0 0 0 10 9 1 0 0 0 0 11 4 2 0 0 0 0 12 5 1 0 0 0 0 13 5 2 0 0 0 0 14 13 1 0 0 0 0 15 12 2 0 0 0 0 16 10 2 0 0 0 0 17 10 1 0 0 0 0 18 4 1 0 0 0 0 19 8 1 0 0 0 0 20 17 2 0 0 0 0 21 16 1 0 0 0 0 22 20 1 0 0 0 0 23 22 1 0 0 0 0 24 19 2 0 0 0 0 25 19 1 0 0 0 0 26 25 2 0 0 0 0 27 24 1 0 0 0 0 28 26 1 0 0 0 0 15 9 1 0 0 0 0 27 28 2 0 0 0 0 22 21 2 0 0 0 0 M END > (S0924) S0924 > (S0924) N-[(4'-methyl[1,1'-biphenyl]-4-yl)sulfonyl]phenylalanine > (S0924) BP; AA; SA > (S0924) phenylalanine, N-[(4'-methyl[1,1'-biphenyl]-4-yl)sulfonyl]- > (S0924) true $$$$ -ISIS- 11270914432D 22 23 0 0 0 0 0 0 0 0999 V2000 4.6500 0.4333 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.8417 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 -0.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 1.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 0.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8167 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1792 -0.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8625 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0042 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1042 -1.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 -0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 9 1 0 0 0 0 6 1 1 0 0 0 0 7 13 2 0 0 0 0 8 7 1 0 0 0 0 9 17 1 0 0 0 0 10 5 2 0 0 0 0 11 2 1 0 0 0 0 12 2 2 0 0 0 0 13 12 1 0 0 0 0 14 11 2 0 0 0 0 15 8 2 0 0 0 0 16 8 1 0 0 0 0 17 6 1 0 0 0 0 18 5 1 0 0 0 0 19 16 2 0 0 0 0 20 15 1 0 0 0 0 21 19 1 0 0 0 0 22 21 1 0 0 0 0 14 7 1 0 0 0 0 21 20 2 0 0 0 0 M END > (S0925) S0925 > (S0925) N-[(4'-methyl[1,1'-biphenyl]-4-yl)sulfonyl]-beta-alanine > (S0925) 885269-30-7 > (S0925) BP; AA > (S0925) beta-alanine, N-[(4'-methyl[1,1'-biphenyl]-4-yl)sulfonyl]- > (S0925) true $$$$ -ISIS- 11270914432D 26 28 0 0 0 0 0 0 0 0999 V2000 4.4042 1.0458 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.4000 0.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 1.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 4.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 -2.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1250 2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 3.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1250 3.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9625 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1250 4.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 4.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 -1.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 6.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9625 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 5.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1250 5.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 6.8292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 17 1 0 0 0 0 8 13 2 0 0 0 0 9 8 1 0 0 0 0 10 4 2 0 0 0 0 11 3 1 0 0 0 0 12 3 2 0 0 0 0 13 12 1 0 0 0 0 14 11 2 0 0 0 0 15 2 1 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 18 9 2 0 0 0 0 19 9 1 0 0 0 0 20 4 1 0 0 0 0 21 24 1 0 0 0 0 22 15 2 0 0 0 0 23 15 1 0 0 0 0 24 19 2 0 0 0 0 25 18 1 0 0 0 0 26 21 1 0 0 0 0 14 8 1 0 0 0 0 16 7 2 0 0 0 0 21 25 2 0 0 0 0 M END > (S0926) S0926 > (S0926) 4-{[(4'-chloro[1,1'-biphenyl]-4-yl)sulfonyl]amino}benzoic acid > (S0926) 885269-32-9 > (S0926) AC; HA; BP; SA > (S0926) benzoic acid, 4-[[(4'-chloro[1,1'-biphenyl]-4-yl)sulfonyl]amino]- > (S0926) true $$$$ -ISIS- 11270914432D 27 29 0 0 0 0 0 0 0 0999 V2000 4.7667 -1.0250 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.0542 -1.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 -0.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -0.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -3.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -4.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7750 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -3.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -2.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -4.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2542 -3.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -3.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2542 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -2.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6667 -4.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6792 -6.0375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 16 2 0 0 0 0 8 13 2 0 0 0 0 9 8 1 0 0 0 0 10 4 2 0 0 0 0 11 3 1 0 0 0 0 12 3 2 0 0 0 0 13 12 1 0 0 0 0 14 11 2 0 0 0 0 15 25 2 0 0 0 0 16 26 1 0 0 0 0 17 9 2 0 0 0 0 18 9 1 0 0 0 0 19 2 1 0 0 0 0 20 4 1 0 0 0 0 21 23 1 0 0 0 0 22 19 1 0 0 0 0 23 18 2 0 0 0 0 24 17 1 0 0 0 0 25 22 1 0 0 0 0 26 22 2 0 0 0 0 27 21 1 0 0 0 0 14 8 1 0 0 0 0 7 15 1 0 0 0 0 21 24 2 0 0 0 0 M END > (S0927) S0927 > (S0927) 4-({[(4'-chloro[1,1'-biphenyl]-4-yl)sulfonyl]amino}methyl)benzoic acid > (S0927) 885269-34-1 > (S0927) AC; HA; BP; SA > (S0927) benzoic acid, 4-[[[(4'-chloro[1,1'-biphenyl]-4-yl)sulfonyl]amino]methyl]- > (S0927) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 2.3292 -3.3500 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.6042 -2.9250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 -2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -4.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 -3.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 -2.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 -0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 1.6750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 13 2 0 0 0 0 9 8 1 0 0 0 0 10 5 2 0 0 0 0 11 3 1 0 0 0 0 12 3 2 0 0 0 0 13 12 1 0 0 0 0 14 11 2 0 0 0 0 15 9 2 0 0 0 0 16 9 1 0 0 0 0 17 19 1 0 0 0 0 18 5 1 0 0 0 0 19 16 2 0 0 0 0 20 15 1 0 0 0 0 21 17 1 0 0 0 0 14 8 1 0 0 0 0 17 20 2 0 0 0 0 M END > (S0928) S0928 > (S0928) 2-{[(4'-chloro[1,1'-biphenyl]-4-yl)sulfonyl]amino}acetic acid > (S0928) 885269-36-3 > (S0928) HA; BP; AA; SA > (S0928) glycine, N-[(4'-chloro[1,1'-biphenyl]-4-yl)sulfonyl]- > (S0928) true $$$$ -ISIS- 11270914432D 22 23 0 0 0 0 0 0 0 0999 V2000 -2.7333 0.7458 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -2.7833 -0.0917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6833 -0.7542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.3708 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9083 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6708 1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5458 0.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2458 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1125 -0.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5458 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6083 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3083 0.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 0.3208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7458 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 13 2 0 0 0 0 9 8 1 0 0 0 0 10 4 2 0 0 0 0 11 5 1 0 0 0 0 12 5 2 0 0 0 0 13 12 1 0 0 0 0 14 11 2 0 0 0 0 15 9 2 0 0 0 0 16 9 1 0 0 0 0 17 4 1 0 0 0 0 18 19 1 0 0 0 0 19 16 2 0 0 0 0 20 15 1 0 0 0 0 21 18 1 0 0 0 0 22 3 1 0 0 0 0 8 14 1 0 0 0 0 20 18 2 0 0 0 0 M END > (S0929) S0929 > (S0929) N-[(4'-chloro[1,1'-biphenyl]-4-yl)sulfonyl]alanine > (S0929) HA; BP; AA; SA > (S0929) alanine, N-[(4'-chloro[1,1'-biphenyl]-4-yl)sulfonyl]- > (S0929) true $$$$ -ISIS- 11270914432D 24 25 0 0 0 0 0 0 0 0999 V2000 5.4417 -1.5625 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.5167 -0.7292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2667 -0.3792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9542 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -2.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2750 -1.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9625 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7000 -0.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3375 0.4458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3167 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8875 -1.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4875 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 -1.0917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6542 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0875 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 14 2 0 0 0 0 9 8 1 0 0 0 0 10 4 2 0 0 0 0 11 5 1 0 0 0 0 12 5 2 0 0 0 0 13 3 1 0 0 0 0 14 12 1 0 0 0 0 15 11 2 0 0 0 0 16 9 2 0 0 0 0 17 9 1 0 0 0 0 18 4 1 0 0 0 0 19 20 1 0 0 0 0 20 17 2 0 0 0 0 21 16 1 0 0 0 0 22 19 1 0 0 0 0 23 13 1 0 0 0 0 24 13 1 0 0 0 0 15 8 1 0 0 0 0 19 21 2 0 0 0 0 M END > (S0930) S0930 > (S0930) N-[(4'-chloro[1,1'-biphenyl]-4-yl)sulfonyl]valine > (S0930) HA; BP; AA; SA > (S0930) valine, N-[(4'-chloro[1,1'-biphenyl]-4-yl)sulfonyl]- > (S0930) true $$$$ -ISIS- 11270914432D 26 28 0 0 0 0 0 0 0 0999 V2000 5.0917 -0.4667 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.6667 -0.4625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3750 -0.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8125 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5042 0.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -1.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2417 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9542 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 -0.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8125 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5292 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2417 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5250 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9500 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6792 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 0.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3917 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3792 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3917 -2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6625 -3.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1167 -3.3917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3792 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 13 2 0 0 0 0 9 8 1 0 0 0 0 10 4 2 0 0 0 0 11 5 1 0 0 0 0 12 5 2 0 0 0 0 13 12 1 0 0 0 0 14 11 2 0 0 0 0 15 9 2 0 0 0 0 16 9 1 0 0 0 0 17 4 1 0 0 0 0 18 21 1 0 0 0 0 19 2 1 0 0 0 0 20 2 1 0 0 0 0 21 16 2 0 0 0 0 22 15 1 0 0 0 0 23 18 1 0 0 0 0 24 19 1 0 0 0 0 25 20 1 0 0 0 0 26 25 1 0 0 0 0 14 8 1 0 0 0 0 24 26 1 0 0 0 0 18 22 2 0 0 0 0 M END > (S0931) S0931 > (S0931) 1-{[(4'-chloro[1,1'-biphenyl]-4-yl)sulfonyl]amino}cyclohexanecarboxylic acid > (S0931) 885269-38-5 > (S0931) AC; HA; BP; SA > (S0931) cyclohexanecarboxylic acid, 1-[[(4'-chloro[1,1'-biphenyl]-4-yl)sulfonyl]amino]- > (S0931) true $$$$ -ISIS- 11270914432D 25 26 0 0 0 0 0 0 0 0999 V2000 2.2792 2.8083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.0667 3.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 2.4833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4792 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 2.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 2.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 3.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 1.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8917 3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4833 2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 1.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4708 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8708 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2833 2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2583 1.1375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 2.2833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9750 2.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 3 1 0 0 0 0 9 14 2 0 0 0 0 10 9 1 0 0 0 0 11 4 2 0 0 0 0 12 5 1 0 0 0 0 13 5 2 0 0 0 0 14 13 1 0 0 0 0 15 12 2 0 0 0 0 16 10 2 0 0 0 0 17 10 1 0 0 0 0 18 4 1 0 0 0 0 19 20 1 0 0 0 0 20 17 2 0 0 0 0 21 16 1 0 0 0 0 22 19 1 0 0 0 0 23 8 1 0 0 0 0 24 23 1 0 0 0 0 25 23 1 0 0 0 0 9 15 1 0 0 0 0 21 19 2 0 0 0 0 M END > (S0932) S0932 > (S0932) N-[(4'-chloro[1,1'-biphenyl]-4-yl)sulfonyl]leucine > (S0932) HA; BP; AA; SA > (S0932) leucine, N-[(4'-chloro[1,1'-biphenyl]-4-yl)sulfonyl]- > (S0932) true $$$$ -ISIS- 11270914432D 25 26 0 0 0 0 0 0 0 0999 V2000 -1.8083 1.4375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -2.1208 0.6750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0500 0.5125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5625 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4958 2.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5708 1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3750 1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9125 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2458 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5625 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -0.7375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3708 -1.0875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0583 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1875 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 13 2 0 0 0 0 9 8 1 0 0 0 0 10 4 2 0 0 0 0 11 5 1 0 0 0 0 12 5 2 0 0 0 0 13 12 1 0 0 0 0 14 11 2 0 0 0 0 15 9 2 0 0 0 0 16 9 1 0 0 0 0 17 3 1 0 0 0 0 18 4 1 0 0 0 0 19 20 1 0 0 0 0 20 16 2 0 0 0 0 21 15 1 0 0 0 0 22 19 1 0 0 0 0 23 24 1 0 0 0 0 24 17 1 0 0 0 0 25 23 1 0 0 0 0 8 14 1 0 0 0 0 21 19 2 0 0 0 0 M END > (S0933) S0933 > (S0933) N-[(4'-chloro[1,1'-biphenyl]-4-yl)sulfonyl](methyl)homocysteine > (S0933) HA; BP; AA; SA > (S0933) homocysteine, N-[(4'-chloro[1,1'-biphenyl]-4-yl)sulfonyl]-S-methyl- > (S0933) true $$$$ -ISIS- 11270914432D 24 26 0 0 0 0 0 0 0 0999 V2000 0.4542 -1.8750 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.3250 -2.1625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.9583 -1.6292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9125 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 -2.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 -1.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6083 -0.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 -2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6333 -2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -0.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0917 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 0.1083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 13 2 0 0 0 0 9 8 1 0 0 0 0 10 4 2 0 0 0 0 11 5 1 0 0 0 0 12 5 2 0 0 0 0 13 12 1 0 0 0 0 14 11 2 0 0 0 0 15 9 2 0 0 0 0 16 9 1 0 0 0 0 17 2 1 0 0 0 0 18 4 1 0 0 0 0 19 21 1 0 0 0 0 20 3 1 0 0 0 0 21 16 2 0 0 0 0 22 15 1 0 0 0 0 23 19 1 0 0 0 0 24 17 1 0 0 0 0 14 8 1 0 0 0 0 20 24 1 0 0 0 0 19 22 2 0 0 0 0 M END > (S0934) S0934 > (S0934) 1-[(4'-chloro[1,1'-biphenyl]-4-yl)sulfonyl]proline > (S0934) HA; BP; AA; SA > (S0934) proline, 1-[(4'-chloro[1,1'-biphenyl]-4-yl)sulfonyl]- > (S0934) true $$$$ -ISIS- 11270914432D 28 30 0 0 0 0 0 0 0 0999 V2000 0.8917 1.3375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.1042 1.1125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4958 1.6833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2958 2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 2.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 0.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2958 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 3.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 2.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6667 2.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9083 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4667 2.9583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7083 2.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6875 1.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2875 2.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 3.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1000 3.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 3 1 0 0 0 0 9 14 2 0 0 0 0 10 9 1 0 0 0 0 11 4 2 0 0 0 0 12 5 1 0 0 0 0 13 5 2 0 0 0 0 14 13 1 0 0 0 0 15 12 2 0 0 0 0 16 10 2 0 0 0 0 17 10 1 0 0 0 0 18 4 1 0 0 0 0 19 21 1 0 0 0 0 20 8 1 0 0 0 0 21 17 2 0 0 0 0 22 16 1 0 0 0 0 23 19 1 0 0 0 0 24 20 2 0 0 0 0 25 20 1 0 0 0 0 26 25 2 0 0 0 0 27 24 1 0 0 0 0 28 26 1 0 0 0 0 15 9 1 0 0 0 0 19 22 2 0 0 0 0 27 28 2 0 0 0 0 M END > (S0935) S0935 > (S0935) N-[(4'-chloro[1,1'-biphenyl]-4-yl)sulfonyl]phenylalanine > (S0935) HA; BP; AA; SA > (S0935) phenylalanine, N-[(4'-chloro[1,1'-biphenyl]-4-yl)sulfonyl]- > (S0935) true $$$$ -ISIS- 11270914432D 22 23 0 0 0 0 0 0 0 0999 V2000 4.5667 0.4333 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.7542 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -0.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2917 -0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 0.6083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7292 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1000 -0.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7750 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0375 -1.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 -0.8000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 9 1 0 0 0 0 6 1 1 0 0 0 0 7 13 2 0 0 0 0 8 7 1 0 0 0 0 9 17 1 0 0 0 0 10 5 2 0 0 0 0 11 2 1 0 0 0 0 12 2 2 0 0 0 0 13 12 1 0 0 0 0 14 11 2 0 0 0 0 15 8 2 0 0 0 0 16 8 1 0 0 0 0 17 6 1 0 0 0 0 18 20 1 0 0 0 0 19 5 1 0 0 0 0 20 16 2 0 0 0 0 21 15 1 0 0 0 0 22 18 1 0 0 0 0 14 7 1 0 0 0 0 18 21 2 0 0 0 0 M END > (S0936) S0936 > (S0936) N-[(4'-chloro[1,1'-biphenyl]-4-yl)sulfonyl]-beta-alanine > (S0936) 885269-40-9 > (S0936) HA; BP; AA; SA > (S0936) beta-alanine, N-[(4'-chloro[1,1'-biphenyl]-4-yl)sulfonyl]- > (S0936) true $$$$ -ISIS- 11270914432D 27 29 0 0 0 0 0 0 0 0999 V2000 3.9042 1.0708 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.1542 0.7458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 2.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 1.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 0.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9417 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 2.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7625 2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5167 2.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9125 2.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6167 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0417 3.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 3.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4667 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8042 3.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3750 2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2250 3.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3125 4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 17 1 0 0 0 0 8 13 2 0 0 0 0 9 8 1 0 0 0 0 10 4 2 0 0 0 0 11 3 1 0 0 0 0 12 3 2 0 0 0 0 13 12 1 0 0 0 0 14 11 2 0 0 0 0 15 2 1 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 18 9 2 0 0 0 0 19 9 1 0 0 0 0 20 4 1 0 0 0 0 21 24 1 0 0 0 0 22 15 2 0 0 0 0 23 15 1 0 0 0 0 24 19 2 0 0 0 0 25 18 1 0 0 0 0 26 21 1 0 0 0 0 27 26 1 0 0 0 0 14 8 1 0 0 0 0 16 7 2 0 0 0 0 21 25 2 0 0 0 0 M END > (S0937) S0937 > (S0937) 4-{[(4'-methoxy[1,1'-biphenyl]-4-yl)sulfonyl]amino}benzoic acid > (S0937) 885269-42-1 > (S0937) AC; BP; SA > (S0937) benzoic acid, 4-[[(4'-methoxy[1,1'-biphenyl]-4-yl)sulfonyl]amino]- > (S0937) true $$$$ -ISIS- 11270914432D 28 30 0 0 0 0 0 0 0 0999 V2000 4.7750 3.2083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.0625 2.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 3.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 3.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 2.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9250 4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6375 4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -0.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2125 3.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2042 4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9250 3.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3500 4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6375 5.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 0.7083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0667 5.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3500 6.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0667 4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7875 6.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5042 5.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 16 2 0 0 0 0 8 13 2 0 0 0 0 9 8 1 0 0 0 0 10 4 2 0 0 0 0 11 3 1 0 0 0 0 12 3 2 0 0 0 0 13 12 1 0 0 0 0 14 11 2 0 0 0 0 15 23 2 0 0 0 0 16 24 1 0 0 0 0 17 9 2 0 0 0 0 18 9 1 0 0 0 0 19 2 1 0 0 0 0 20 4 1 0 0 0 0 21 19 1 0 0 0 0 22 25 1 0 0 0 0 23 21 1 0 0 0 0 24 21 2 0 0 0 0 25 18 2 0 0 0 0 26 17 1 0 0 0 0 27 22 1 0 0 0 0 28 27 1 0 0 0 0 14 8 1 0 0 0 0 7 15 1 0 0 0 0 22 26 2 0 0 0 0 M END > (S0938) S0938 > (S0938) 4-({[(4'-methoxy[1,1'-biphenyl]-4-yl)sulfonyl]amino}methyl)benzoic acid > (S0938) 885269-44-3 > (S0938) AC; BP; SA > (S0938) benzoic acid, 4-[[[(4'-methoxy[1,1'-biphenyl]-4-yl)sulfonyl]amino]methyl]- > (S0938) true $$$$ -ISIS- 11270914432D 22 23 0 0 0 0 0 0 0 0999 V2000 5.6417 -0.7042 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.3667 -0.2917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9250 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0792 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8000 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0625 -1.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 0.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8000 0.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9250 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5167 -0.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 -3.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0875 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 13 2 0 0 0 0 9 8 1 0 0 0 0 10 5 2 0 0 0 0 11 3 1 0 0 0 0 12 3 2 0 0 0 0 13 12 1 0 0 0 0 14 11 2 0 0 0 0 15 9 2 0 0 0 0 16 9 1 0 0 0 0 17 19 1 0 0 0 0 18 5 1 0 0 0 0 19 16 2 0 0 0 0 20 15 1 0 0 0 0 21 17 1 0 0 0 0 22 21 1 0 0 0 0 14 8 1 0 0 0 0 17 20 2 0 0 0 0 M END > (S0939) S0939 > (S0939) 2-{[(4'-methoxy[1,1'-biphenyl]-4-yl)sulfonyl]amino}acetic acid > (S0939) 885269-46-5 > (S0939) BP; AA; SA > (S0939) glycine, N-[(4'-methoxy[1,1'-biphenyl]-4-yl)sulfonyl]- > (S0939) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 0.7292 -1.7667 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.3042 -2.4792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 -2.4792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9375 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 -1.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 -2.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7708 -1.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9458 -0.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 2.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 2.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9375 -3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 3.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 13 2 0 0 0 0 9 8 1 0 0 0 0 10 4 2 0 0 0 0 11 5 1 0 0 0 0 12 5 2 0 0 0 0 13 12 1 0 0 0 0 14 11 2 0 0 0 0 15 9 2 0 0 0 0 16 9 1 0 0 0 0 17 4 1 0 0 0 0 18 19 1 0 0 0 0 19 16 2 0 0 0 0 20 15 1 0 0 0 0 21 3 1 0 0 0 0 22 18 1 0 0 0 0 23 22 1 0 0 0 0 8 14 1 0 0 0 0 20 18 2 0 0 0 0 M END > (S0940) S0940 > (S0940) N-[(4'-methoxy[1,1'-biphenyl]-4-yl)sulfonyl]alanine > (S0940) BP; AA; SA > (S0940) alanine, N-[(4'-methoxy[1,1'-biphenyl]-4-yl)sulfonyl]- > (S0940) true $$$$ -ISIS- 11270914432D 25 26 0 0 0 0 0 0 0 0999 V2000 1.2167 -1.7292 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.5000 -2.1417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2208 -1.7292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2208 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 -1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 -1.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6375 -2.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 -0.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 -2.1417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6542 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 -0.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5125 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5125 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2292 1.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6458 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9542 0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 14 2 0 0 0 0 9 8 1 0 0 0 0 10 4 2 0 0 0 0 11 5 1 0 0 0 0 12 5 2 0 0 0 0 13 3 1 0 0 0 0 14 12 1 0 0 0 0 15 11 2 0 0 0 0 16 9 2 0 0 0 0 17 9 1 0 0 0 0 18 4 1 0 0 0 0 19 20 1 0 0 0 0 20 17 2 0 0 0 0 21 16 1 0 0 0 0 22 19 1 0 0 0 0 23 13 1 0 0 0 0 24 13 1 0 0 0 0 25 22 1 0 0 0 0 15 8 1 0 0 0 0 19 21 2 0 0 0 0 M END > (S0941) S0941 > (S0941) N-[(4'-methoxy[1,1'-biphenyl]-4-yl)sulfonyl]valine > (S0941) BP; AA; SA > (S0941) valine, N-[(4'-methoxy[1,1'-biphenyl]-4-yl)sulfonyl]- > (S0941) true $$$$ -ISIS- 11270914432D 27 29 0 0 0 0 0 0 0 0999 V2000 0.9417 -1.1542 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.4833 -1.1500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2250 -0.7417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -0.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 -1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8833 -0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -3.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 0.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1958 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5125 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -4.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -4.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1958 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 13 2 0 0 0 0 9 8 1 0 0 0 0 10 4 2 0 0 0 0 11 5 1 0 0 0 0 12 5 2 0 0 0 0 13 12 1 0 0 0 0 14 11 2 0 0 0 0 15 9 2 0 0 0 0 16 9 1 0 0 0 0 17 4 1 0 0 0 0 18 2 1 0 0 0 0 19 2 1 0 0 0 0 20 21 1 0 0 0 0 21 16 2 0 0 0 0 22 15 1 0 0 0 0 23 20 1 0 0 0 0 24 23 1 0 0 0 0 25 18 1 0 0 0 0 26 19 1 0 0 0 0 27 26 1 0 0 0 0 14 8 1 0 0 0 0 27 25 1 0 0 0 0 20 22 2 0 0 0 0 M END > (S0942) S0942 > (S0942) 1-{[(4'-methoxy[1,1'-biphenyl]-4-yl)sulfonyl]amino}cyclohexanecarboxylic acid > (S0942) 885269-48-7 > (S0942) AC; BP; SA > (S0942) cyclohexanecarboxylic acid, 1-[[(4'-methoxy[1,1'-biphenyl]-4-yl)sulfonyl]amino]- > (S0942) true $$$$ -ISIS- 11270914432D 26 27 0 0 0 0 0 0 0 0999 V2000 2.1417 -2.2542 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.7167 -2.9792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 -2.9667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4667 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -1.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 -2.6792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 -1.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0500 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0542 2.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -3.6875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8875 2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 -4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 3 1 0 0 0 0 9 14 2 0 0 0 0 10 9 1 0 0 0 0 11 4 2 0 0 0 0 12 5 1 0 0 0 0 13 5 2 0 0 0 0 14 13 1 0 0 0 0 15 12 2 0 0 0 0 16 10 2 0 0 0 0 17 10 1 0 0 0 0 18 4 1 0 0 0 0 19 20 1 0 0 0 0 20 17 2 0 0 0 0 21 16 1 0 0 0 0 22 19 1 0 0 0 0 23 8 1 0 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 26 23 1 0 0 0 0 15 9 1 0 0 0 0 19 21 2 0 0 0 0 M END > (S0943) S0943 > (S0943) N-[(4'-methoxy[1,1'-biphenyl]-4-yl)sulfonyl]leucine > (S0943) BP; AA; SA > (S0943) leucine, N-[(4'-methoxy[1,1'-biphenyl]-4-yl)sulfonyl]- > (S0943) true $$$$ -ISIS- 11270914432D 26 27 0 0 0 0 0 0 0 0999 V2000 0.9875 -1.2167 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.1500 -1.1917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 -0.4667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1750 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 -0.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -2.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 0.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 -1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7250 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5542 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3000 0.2833 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 -1.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4833 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7083 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2042 -2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 13 2 0 0 0 0 9 8 1 0 0 0 0 10 4 2 0 0 0 0 11 5 1 0 0 0 0 12 5 2 0 0 0 0 13 12 1 0 0 0 0 14 11 2 0 0 0 0 15 9 2 0 0 0 0 16 9 1 0 0 0 0 17 3 1 0 0 0 0 18 4 1 0 0 0 0 19 20 1 0 0 0 0 20 16 2 0 0 0 0 21 15 1 0 0 0 0 22 24 1 0 0 0 0 23 19 1 0 0 0 0 24 17 1 0 0 0 0 25 22 1 0 0 0 0 26 23 1 0 0 0 0 14 8 1 0 0 0 0 19 21 2 0 0 0 0 M END > (S0944) S0944 > (S0944) N-[(4'-methoxy[1,1'-biphenyl]-4-yl)sulfonyl](methyl)homocysteine > (S0944) BP; AA; SA > (S0944) homocysteine, N-[(4'-methoxy[1,1'-biphenyl]-4-yl)sulfonyl]-S-methyl- > (S0944) true $$$$ -ISIS- 11270914432D 25 27 0 0 0 0 0 0 0 0999 V2000 4.7417 -1.8792 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.5500 -2.0917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.7625 -2.8917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2417 -3.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9375 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -2.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -1.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5750 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -4.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2375 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 -3.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5875 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5625 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 -0.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8792 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 13 2 0 0 0 0 9 8 1 0 0 0 0 10 4 2 0 0 0 0 11 5 1 0 0 0 0 12 5 2 0 0 0 0 13 12 1 0 0 0 0 14 11 2 0 0 0 0 15 9 2 0 0 0 0 16 9 1 0 0 0 0 17 2 1 0 0 0 0 18 4 1 0 0 0 0 19 3 1 0 0 0 0 20 21 1 0 0 0 0 21 16 2 0 0 0 0 22 15 1 0 0 0 0 23 20 1 0 0 0 0 24 17 1 0 0 0 0 25 23 1 0 0 0 0 14 8 1 0 0 0 0 19 24 1 0 0 0 0 20 22 2 0 0 0 0 M END > (S0945) S0945 > (S0945) 1-[(4'-methoxy[1,1'-biphenyl]-4-yl)sulfonyl]proline > (S0945) BP; AA; SA > (S0945) proline, 1-[(4'-methoxy[1,1'-biphenyl]-4-yl)sulfonyl]- > (S0945) true $$$$ -ISIS- 11270914432D 29 31 0 0 0 0 0 0 0 0999 V2000 0.2042 0.5333 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.0292 0.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.0875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1417 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2625 -0.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 1.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2708 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0958 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 -1.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8083 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9208 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5708 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4458 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 -0.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7458 0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2708 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3958 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5833 0.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9333 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 3 1 0 0 0 0 9 14 2 0 0 0 0 10 9 1 0 0 0 0 11 4 2 0 0 0 0 12 5 1 0 0 0 0 13 5 2 0 0 0 0 14 13 1 0 0 0 0 15 12 2 0 0 0 0 16 10 2 0 0 0 0 17 10 1 0 0 0 0 18 4 1 0 0 0 0 19 21 1 0 0 0 0 20 8 1 0 0 0 0 21 17 2 0 0 0 0 22 16 1 0 0 0 0 23 19 1 0 0 0 0 24 20 2 0 0 0 0 25 20 1 0 0 0 0 26 23 1 0 0 0 0 27 24 1 0 0 0 0 28 25 2 0 0 0 0 29 28 1 0 0 0 0 15 9 1 0 0 0 0 19 22 2 0 0 0 0 27 29 2 0 0 0 0 M END > (S0946) S0946 > (S0946) N-[(4'-methoxy[1,1'-biphenyl]-4-yl)sulfonyl]phenylalanine > (S0946) BP; AA; SA > (S0946) phenylalanine, N-[(4'-methoxy[1,1'-biphenyl]-4-yl)sulfonyl]- > (S0946) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 0.2792 -0.3042 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.1042 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 0.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5375 -0.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5958 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 -1.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 -0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 -3.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6375 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2250 -1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9917 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2750 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 9 1 0 0 0 0 6 1 1 0 0 0 0 7 13 2 0 0 0 0 8 7 1 0 0 0 0 9 17 1 0 0 0 0 10 5 2 0 0 0 0 11 2 1 0 0 0 0 12 2 2 0 0 0 0 13 12 1 0 0 0 0 14 11 2 0 0 0 0 15 8 2 0 0 0 0 16 8 1 0 0 0 0 17 6 1 0 0 0 0 18 20 1 0 0 0 0 19 5 1 0 0 0 0 20 16 2 0 0 0 0 21 15 1 0 0 0 0 22 18 1 0 0 0 0 23 22 1 0 0 0 0 14 7 1 0 0 0 0 18 21 2 0 0 0 0 M END > (S0947) S0947 > (S0947) N-[(4'-methoxy[1,1'-biphenyl]-4-yl)sulfonyl]-beta-alanine > (S0947) 885269-51-2 > (S0947) BP; AA; SA > (S0947) beta-alanine, N-[(4'-methoxy[1,1'-biphenyl]-4-yl)sulfonyl]- > (S0947) true $$$$ -ISIS- 11270914432D 19 19 0 0 0 0 0 0 0 0999 V2000 2.3917 1.6750 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.5875 1.8833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 1.2958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2167 1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 2.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 0.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7417 2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 0.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 0.6000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3417 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2625 1.9583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1167 2.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 1 0 0 0 0 9 4 2 0 0 0 0 10 5 2 0 0 0 0 11 3 1 0 0 0 0 12 8 2 0 0 0 0 13 5 1 0 0 0 0 14 9 1 0 0 0 0 15 14 2 0 0 0 0 16 8 1 0 0 0 0 17 11 1 0 0 0 0 18 11 1 0 0 0 0 19 14 1 0 0 0 0 12 15 1 0 0 0 0 M END > (S0948) S0948 > (S0948) N-[(2,5-dimethylphenyl)sulfonyl]valine > (S0948) 1009346-46-6 > (S0948) AA; SA > (S0948) valine, N-[(2,5-dimethylphenyl)sulfonyl]- > (S0948) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 2.4042 1.3375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.9792 1.3250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6917 1.7458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 2.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 2.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2792 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 1 0 0 0 0 9 4 2 0 0 0 0 10 5 2 0 0 0 0 11 8 2 0 0 0 0 12 5 1 0 0 0 0 13 9 1 0 0 0 0 14 2 1 0 0 0 0 15 2 1 0 0 0 0 16 13 2 0 0 0 0 17 8 1 0 0 0 0 18 13 1 0 0 0 0 19 14 1 0 0 0 0 20 15 1 0 0 0 0 21 20 1 0 0 0 0 11 16 1 0 0 0 0 21 19 1 0 0 0 0 M END > (S0949) S0949 > (S0949) 1-{[(2,5-dimethylphenyl)sulfonyl]amino}cyclohexanecarboxylic acid > (S0949) 690646-16-3 > (S0949) AC; SA > (S0949) cyclohexanecarboxylic acid, 1-[[(2,5-dimethylphenyl)sulfonyl]amino]- > (S0949) true $$$$ -ISIS- 11270914432D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.0083 1.8708 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.8333 1.8708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 1.1500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8292 1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0708 1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 1.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 2.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4833 0.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4833 1.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 -0.2792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9542 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 3.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0708 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 1 0 0 0 0 9 3 1 0 0 0 0 10 4 2 0 0 0 0 11 5 2 0 0 0 0 12 8 2 0 0 0 0 13 5 1 0 0 0 0 14 10 1 0 0 0 0 15 14 2 0 0 0 0 16 9 1 0 0 0 0 17 8 1 0 0 0 0 18 14 1 0 0 0 0 19 16 1 0 0 0 0 20 16 1 0 0 0 0 15 12 1 0 0 0 0 M END > (S0950) S0950 > (S0950) N-[(2,5-dimethylphenyl)sulfonyl]leucine > (S0950) 1009793-82-1 > (S0950) AA; SA > (S0950) leucine, N-[(2,5-dimethylphenyl)sulfonyl]- > (S0950) true $$$$ -ISIS- 11270914432D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.4208 1.0958 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -1.2458 1.0958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6583 0.3833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4833 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 1.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 0.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8958 -0.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8958 1.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 -1.7625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6583 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6583 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 3 1 0 0 0 0 9 3 2 0 0 0 0 10 5 2 0 0 0 0 11 8 2 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 9 1 0 0 0 0 15 14 2 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 18 8 1 0 0 0 0 19 16 1 0 0 0 0 20 14 1 0 0 0 0 15 11 1 0 0 0 0 M END > (S0951) S0951 > (S0951) N-[(2,5-dimethylphenyl)sulfonyl](methyl)homocysteine > (S0951) 1008965-15-8 > (S0951) AA; SA > (S0951) homocysteine, N-[(2,5-dimethylphenyl)sulfonyl]-S-methyl- > (S0951) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 2.0500 -3.6250 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.5292 -2.9625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.3542 -2.9625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6167 -4.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -3.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 -3.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -3.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -5.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -3.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 -2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -4.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 -5.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -5.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9417 -1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 -3.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 1 0 0 0 0 9 4 2 0 0 0 0 10 5 2 0 0 0 0 11 8 2 0 0 0 0 12 2 1 0 0 0 0 13 5 1 0 0 0 0 14 9 1 0 0 0 0 15 3 1 0 0 0 0 16 14 2 0 0 0 0 17 12 1 0 0 0 0 18 8 1 0 0 0 0 19 14 1 0 0 0 0 15 17 1 0 0 0 0 11 16 1 0 0 0 0 M END > (S0952) S0952 > (S0952) 1-[(2,5-dimethylphenyl)sulfonyl]proline > (S0952) AA; SA > (S0952) proline, 1-[(2,5-dimethylphenyl)sulfonyl]- > (S0952) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 1.5625 1.4250 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.7375 1.4333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 0.7208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4000 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5125 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 2.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5625 0.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 0.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 1.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0750 1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 3.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9375 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 3 1 0 0 0 0 9 4 1 0 0 0 0 10 4 2 0 0 0 0 11 5 2 0 0 0 0 12 9 2 0 0 0 0 13 5 1 0 0 0 0 14 10 1 0 0 0 0 15 8 1 0 0 0 0 16 14 2 0 0 0 0 17 9 1 0 0 0 0 18 14 1 0 0 0 0 19 15 1 0 0 0 0 20 15 2 0 0 0 0 21 20 1 0 0 0 0 22 19 2 0 0 0 0 23 21 2 0 0 0 0 16 12 1 0 0 0 0 22 23 1 0 0 0 0 M END > (S0953) S0953 > (S0953) N-[(2,5-dimethylphenyl)sulfonyl]phenylalanine > (S0953) AA; SA > (S0953) phenylalanine, N-[(2,5-dimethylphenyl)sulfonyl]- > (S0953) true $$$$ -ISIS- 11270914432D 17 17 0 0 0 0 0 0 0 0999 V2000 3.6167 -1.5000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.7917 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 -2.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 -0.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1000 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -1.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6875 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6875 0.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8542 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9292 -0.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 9 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 2 2 0 0 0 0 9 12 1 0 0 0 0 10 5 2 0 0 0 0 11 7 2 0 0 0 0 12 6 1 0 0 0 0 13 8 1 0 0 0 0 14 5 1 0 0 0 0 15 13 2 0 0 0 0 16 7 1 0 0 0 0 17 13 1 0 0 0 0 11 15 1 0 0 0 0 M END > (S0954) S0954 > (S0954) N-[(2,5-dimethylphenyl)sulfonyl]-beta-alanine > (S0954) 568566-41-6 > (S0954) AA; SA > (S0954) beta-alanine, N-[(2,5-dimethylphenyl)sulfonyl]- > (S0954) true $$$$ -ISIS- 11270914432D 21 21 0 0 0 0 0 0 0 0999 V2000 2.3917 1.6833 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.5875 1.8833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 1.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 1.2958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5125 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7417 2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 2.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 0.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 0.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 0.6000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2625 1.9583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9625 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 2.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1167 2.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 3 2 0 0 0 0 7 4 1 0 0 0 0 8 6 1 0 0 0 0 9 5 2 0 0 0 0 10 1 2 0 0 0 0 11 1 2 0 0 0 0 12 8 2 0 0 0 0 13 7 2 0 0 0 0 14 4 1 0 0 0 0 15 7 1 0 0 0 0 16 5 1 0 0 0 0 17 6 1 0 0 0 0 18 8 1 0 0 0 0 19 9 1 0 0 0 0 20 14 1 0 0 0 0 21 14 1 0 0 0 0 9 12 1 0 0 0 0 M END > (S0955) S0955 > (S0955) N-[(2,3,5,6-tetramethylphenyl)sulfonyl]valine > (S0955) 1009595-18-9 > (S0955) AA; SA > (S0955) valine, N-[(2,3,5,6-tetramethylphenyl)sulfonyl]- > (S0955) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 2.4125 1.3375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.1667 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 1.7458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 1.3250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2500 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 2.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 0.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 2.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2792 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 2 2 0 0 0 0 7 4 1 0 0 0 0 8 6 1 0 0 0 0 9 5 2 0 0 0 0 10 1 2 0 0 0 0 11 1 2 0 0 0 0 12 8 2 0 0 0 0 13 7 2 0 0 0 0 14 7 1 0 0 0 0 15 4 1 0 0 0 0 16 4 1 0 0 0 0 17 5 1 0 0 0 0 18 6 1 0 0 0 0 19 8 1 0 0 0 0 20 9 1 0 0 0 0 21 16 1 0 0 0 0 22 15 1 0 0 0 0 23 21 1 0 0 0 0 9 12 1 0 0 0 0 22 23 1 0 0 0 0 M END > (S0956) S0956 > (S0956) 1-{[(2,3,5,6-tetramethylphenyl)sulfonyl]amino}cyclohexanecarboxylic acid > (S0956) 885269-54-5 > (S0956) AC; SA > (S0956) cyclohexanecarboxylic acid, 1-[[(2,3,5,6-tetramethylphenyl)sulfonyl]amino]- > (S0956) true $$$$ -ISIS- 11270914432D 22 22 0 0 0 0 0 0 0 0999 V2000 1.0167 1.5250 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.8542 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 1.5250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2208 0.8083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3417 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 2.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 0.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 0.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 1.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 3.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 3.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2208 -0.6250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0458 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 2 2 0 0 0 0 7 4 1 0 0 0 0 8 6 1 0 0 0 0 9 5 2 0 0 0 0 10 1 2 0 0 0 0 11 1 2 0 0 0 0 12 8 2 0 0 0 0 13 4 1 0 0 0 0 14 7 2 0 0 0 0 15 7 1 0 0 0 0 16 5 1 0 0 0 0 17 6 1 0 0 0 0 18 8 1 0 0 0 0 19 9 1 0 0 0 0 20 13 1 0 0 0 0 21 20 1 0 0 0 0 22 20 1 0 0 0 0 12 9 1 0 0 0 0 M END > (S0957) S0957 > (S0957) N-[(2,3,5,6-tetramethylphenyl)sulfonyl]leucine > (S0957) AA; SA > (S0957) leucine, N-[(2,3,5,6-tetramethylphenyl)sulfonyl]- > (S0957) true $$$$ -ISIS- 11270914432D 22 22 0 0 0 0 0 0 0 0999 V2000 1.1417 1.1333 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.9792 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 1.1333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 0.4208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4667 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 1.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 0.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3333 -0.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3333 1.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 -1.7292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 2.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 2.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7917 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 2 2 0 0 0 0 7 4 1 0 0 0 0 8 6 1 0 0 0 0 9 5 2 0 0 0 0 10 1 2 0 0 0 0 11 1 2 0 0 0 0 12 8 2 0 0 0 0 13 7 2 0 0 0 0 14 4 1 0 0 0 0 15 7 1 0 0 0 0 16 21 1 0 0 0 0 17 5 1 0 0 0 0 18 6 1 0 0 0 0 19 8 1 0 0 0 0 20 9 1 0 0 0 0 21 14 1 0 0 0 0 22 16 1 0 0 0 0 12 9 1 0 0 0 0 M END > (S0958) S0958 > (S0958) methyl-N-[(2,3,5,6-tetramethylphenyl)sulfonyl]homocysteine > (S0958) AA; SA > (S0958) homocysteine, S-methyl-N-[(2,3,5,6-tetramethylphenyl)sulfonyl]- > (S0958) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 2.0500 -3.6250 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.5292 -2.9625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.6167 -4.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 -2.9625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7917 -4.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -5.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -3.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 -5.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 -3.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -3.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -5.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -3.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 -2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -4.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 -3.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 -5.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9417 -1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -5.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 3 2 0 0 0 0 7 4 1 0 0 0 0 8 6 1 0 0 0 0 9 5 2 0 0 0 0 10 1 2 0 0 0 0 11 1 2 0 0 0 0 12 8 2 0 0 0 0 13 7 2 0 0 0 0 14 2 1 0 0 0 0 15 7 1 0 0 0 0 16 4 1 0 0 0 0 17 5 1 0 0 0 0 18 6 1 0 0 0 0 19 14 1 0 0 0 0 20 8 1 0 0 0 0 21 9 1 0 0 0 0 16 19 1 0 0 0 0 9 12 1 0 0 0 0 M END > (S0959) S0959 > (S0959) 1-[(2,3,5,6-tetramethylphenyl)sulfonyl]proline > (S0959) 1009282-06-7 > (S0959) AA; SA > (S0959) proline, 1-[(2,3,5,6-tetramethylphenyl)sulfonyl]- > (S0959) true $$$$ -ISIS- 11270914432D 25 26 0 0 0 0 0 0 0 0999 V2000 0.6542 1.9583 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.4917 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 1.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5875 1.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9667 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 2.8458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 1.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8333 0.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8333 1.9708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6083 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 3.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 3.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 -0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8458 -0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6083 -1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 -1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 2 2 0 0 0 0 7 4 1 0 0 0 0 8 6 1 0 0 0 0 9 5 2 0 0 0 0 10 1 2 0 0 0 0 11 1 2 0 0 0 0 12 8 2 0 0 0 0 13 4 1 0 0 0 0 14 7 2 0 0 0 0 15 7 1 0 0 0 0 16 13 1 0 0 0 0 17 5 1 0 0 0 0 18 6 1 0 0 0 0 19 8 1 0 0 0 0 20 9 1 0 0 0 0 21 16 1 0 0 0 0 22 16 2 0 0 0 0 23 22 1 0 0 0 0 24 21 2 0 0 0 0 25 23 2 0 0 0 0 12 9 1 0 0 0 0 25 24 1 0 0 0 0 M END > (S0960) S0960 > (S0960) N-[(2,3,5,6-tetramethylphenyl)sulfonyl]phenylalanine > (S0960) AA; SA > (S0960) phenylalanine, N-[(2,3,5,6-tetramethylphenyl)sulfonyl]- > (S0960) true $$$$ -ISIS- 11270914432D 19 19 0 0 0 0 0 0 0 0999 V2000 3.8917 -1.1792 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.0875 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -1.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 -1.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 -0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6917 -0.9875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7292 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4042 1.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7667 0.9833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 2 2 0 0 0 0 5 4 1 0 0 0 0 6 3 2 0 0 0 0 7 5 2 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 12 1 0 0 0 0 11 1 1 0 0 0 0 12 14 1 0 0 0 0 13 10 2 0 0 0 0 14 11 1 0 0 0 0 15 10 1 0 0 0 0 16 3 1 0 0 0 0 17 4 1 0 0 0 0 18 5 1 0 0 0 0 19 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > (S0961) S0961 > (S0961) N-[(2,3,5,6-tetramethylphenyl)sulfonyl]-beta-alanine > (S0961) 453581-60-7 > (S0961) AA; SA > (S0961) beta-alanine, N-[(2,3,5,6-tetramethylphenyl)sulfonyl]- > (S0961) true $$$$ -ISIS- 11270914432D 21 21 0 0 0 0 0 0 0 0999 V2000 -0.4625 1.5833 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -1.2708 1.7833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8500 1.1958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6750 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 2.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 0.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 1.0333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0250 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0625 0.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8875 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 0.3458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.1208 1.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9125 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 10 4 2 0 0 0 0 11 5 2 0 0 0 0 12 5 1 0 0 0 0 13 12 2 0 0 0 0 14 11 1 0 0 0 0 15 3 1 0 0 0 0 16 4 1 0 0 0 0 17 8 1 0 0 0 0 18 8 1 0 0 0 0 19 8 1 0 0 0 0 20 15 1 0 0 0 0 21 15 1 0 0 0 0 14 9 2 0 0 0 0 M END > (S0962) S0962 > (S0962) N-{[4-(tert-butyl)phenyl]sulfonyl}valine > (S0962) AA; SA > (S0962) valine, N-[[4-(1,1-dimethylethyl)phenyl]sulfonyl]- > (S0962) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 2.4125 1.3375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.9792 1.3250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6917 1.7458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 2.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 0.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4417 -0.0292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6875 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 2.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 10 4 2 0 0 0 0 11 5 2 0 0 0 0 12 5 1 0 0 0 0 13 12 2 0 0 0 0 14 11 1 0 0 0 0 15 4 1 0 0 0 0 16 2 1 0 0 0 0 17 2 1 0 0 0 0 18 8 1 0 0 0 0 19 8 1 0 0 0 0 20 8 1 0 0 0 0 21 16 1 0 0 0 0 22 17 1 0 0 0 0 23 22 1 0 0 0 0 9 14 2 0 0 0 0 23 21 1 0 0 0 0 M END > (S0963) S0963 > (S0963) 1-({[4-(tert-butyl)phenyl]sulfonyl}amino)cyclohexanecarboxylic acid > (S0963) 885269-57-8 > (S0963) AC; SA > (S0963) cyclohexanecarboxylic acid, 1-[[[4-(1,1-dimethylethyl)phenyl]sulfonyl]amino]- > (S0963) true $$$$ -ISIS- 11270914432D 22 22 0 0 0 0 0 0 0 0999 V2000 0.2417 0.3583 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.5833 0.3583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9958 -0.3625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8250 -0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 1.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 -0.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 0.6833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7500 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2375 -1.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2375 0.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9958 -1.7917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0667 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8250 -1.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 10 3 1 0 0 0 0 11 4 2 0 0 0 0 12 5 2 0 0 0 0 13 5 1 0 0 0 0 14 13 2 0 0 0 0 15 12 1 0 0 0 0 16 4 1 0 0 0 0 17 10 1 0 0 0 0 18 8 1 0 0 0 0 19 8 1 0 0 0 0 20 8 1 0 0 0 0 21 17 1 0 0 0 0 22 17 1 0 0 0 0 15 9 2 0 0 0 0 M END > (S0964) S0964 > (S0964) N-{[4-(tert-butyl)phenyl]sulfonyl}leucine > (S0964) AA; SA > (S0964) leucine, N-[[4-(1,1-dimethylethyl)phenyl]sulfonyl]- > (S0964) true $$$$ -ISIS- 11270914432D 22 22 0 0 0 0 0 0 0 0999 V2000 -0.0208 0.9375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.8458 0.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2583 0.2250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0833 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 1.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 0.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 1.2625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4917 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4958 -0.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4958 0.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 -1.9167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2583 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2583 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 10 4 2 0 0 0 0 11 5 2 0 0 0 0 12 5 1 0 0 0 0 13 12 2 0 0 0 0 14 11 1 0 0 0 0 15 3 1 0 0 0 0 16 4 1 0 0 0 0 17 21 1 0 0 0 0 18 8 1 0 0 0 0 19 8 1 0 0 0 0 20 8 1 0 0 0 0 21 15 1 0 0 0 0 22 17 1 0 0 0 0 14 9 2 0 0 0 0 M END > (S0965) S0965 > (S0965) N-{[4-(tert-butyl)phenyl]sulfonyl}(methyl)homocysteine > (S0965) AA; SA > (S0965) homocysteine, N-[[4-(1,1-dimethylethyl)phenyl]sulfonyl]-S-methyl- > (S0965) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 2.0500 -3.6250 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.5292 -2.9625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.3542 -2.9625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8417 -3.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 -4.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 -3.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -3.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 -6.4875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7667 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -3.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -5.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 -5.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 -2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -4.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9417 -1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4958 -6.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 -7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2458 -5.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 10 4 2 0 0 0 0 11 5 2 0 0 0 0 12 5 1 0 0 0 0 13 12 2 0 0 0 0 14 11 1 0 0 0 0 15 2 1 0 0 0 0 16 4 1 0 0 0 0 17 3 1 0 0 0 0 18 15 1 0 0 0 0 19 8 1 0 0 0 0 20 8 1 0 0 0 0 21 8 1 0 0 0 0 9 14 2 0 0 0 0 17 18 1 0 0 0 0 M END > (S0966) S0966 > (S0966) 1-{[4-(tert-butyl)phenyl]sulfonyl}proline > (S0966) AA; SA > (S0966) proline, 1-[[4-(1,1-dimethylethyl)phenyl]sulfonyl]- > (S0966) true $$$$ -ISIS- 11270914432D 25 26 0 0 0 0 0 0 0 0999 V2000 -0.0375 2.4875 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.8625 2.4958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2833 1.7833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1125 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 3.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0375 1.6958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 2.7708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4750 2.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 1.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7917 2.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 3.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1250 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5375 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1250 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 3 1 0 0 0 0 9 10 1 0 0 0 0 10 14 1 0 0 0 0 11 4 2 0 0 0 0 12 5 2 0 0 0 0 13 5 1 0 0 0 0 14 13 2 0 0 0 0 15 12 1 0 0 0 0 16 4 1 0 0 0 0 17 8 1 0 0 0 0 18 9 1 0 0 0 0 19 9 1 0 0 0 0 20 9 1 0 0 0 0 21 17 1 0 0 0 0 22 17 2 0 0 0 0 23 22 1 0 0 0 0 24 21 2 0 0 0 0 25 23 2 0 0 0 0 15 10 2 0 0 0 0 25 24 1 0 0 0 0 M END > (S0967) S0967 > (S0967) N-{[4-(tert-butyl)phenyl]sulfonyl}phenylalanine > (S0967) AA; SA > (S0967) phenylalanine, N-[[4-(1,1-dimethylethyl)phenyl]sulfonyl]- > (S0967) true $$$$ -ISIS- 11270914432D 19 19 0 0 0 0 0 0 0 0999 V2000 4.4917 -1.5000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.6875 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 -2.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -0.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5667 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 -1.3042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 -2.3250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0917 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0042 1.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 0.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 -2.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 -3.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 -1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 9 1 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 8 13 1 0 0 0 0 9 15 1 0 0 0 0 10 5 2 0 0 0 0 11 2 2 0 0 0 0 12 2 1 0 0 0 0 13 12 2 0 0 0 0 14 11 1 0 0 0 0 15 6 1 0 0 0 0 16 5 1 0 0 0 0 17 7 1 0 0 0 0 18 7 1 0 0 0 0 19 7 1 0 0 0 0 8 14 2 0 0 0 0 M END > (S0968) S0968 > (S0968) N-{[4-(tert-butyl)phenyl]sulfonyl}-beta-alanine > (S0968) 453581-51-6 > (S0968) AA; SA > (S0968) beta-alanine, N-[[4-(1,1-dimethylethyl)phenyl]sulfonyl]- > (S0968) true $$$$ -ISIS- 11270914432D 23 25 0 0 0 0 0 0 0 0999 V2000 1.1792 0.7500 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.9417 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 1.1625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3958 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 0.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 1.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 1.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3958 -1.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2458 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1083 -0.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2458 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 9 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 1 0 0 0 0 9 14 2 0 0 0 0 10 5 2 0 0 0 0 11 3 1 0 0 0 0 12 4 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 2 1 0 0 0 0 16 5 1 0 0 0 0 17 11 1 0 0 0 0 18 11 2 0 0 0 0 19 15 2 0 0 0 0 20 8 2 0 0 0 0 21 19 1 0 0 0 0 22 12 1 0 0 0 0 23 22 2 0 0 0 0 9 13 1 0 0 0 0 21 12 2 0 0 0 0 23 20 1 0 0 0 0 M END > (S0969) S0969 > (S0969) 4-[(8-quinolinylsulfonyl)amino]benzoic acid > (S0969) 116834-64-1 > (S0969) AC; HC; SA; Q > (S0969) benzoic acid, 4-[(8-quinolinylsulfonyl)amino]- > (S0969) true $$$$ -ISIS- 11270914432D 24 26 0 0 0 0 0 0 0 0999 V2000 1.9375 1.3750 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.0042 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9375 2.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6375 0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 1.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 1.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 0.6583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6375 0.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 2.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3500 1.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5125 2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5125 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 9 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 3 1 0 0 0 0 9 13 1 0 0 0 0 10 5 2 0 0 0 0 11 3 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 4 1 0 0 0 0 15 2 1 0 0 0 0 16 5 1 0 0 0 0 17 14 1 0 0 0 0 18 17 2 0 0 0 0 19 17 1 0 0 0 0 20 15 2 0 0 0 0 21 8 2 0 0 0 0 22 20 1 0 0 0 0 23 11 1 0 0 0 0 24 23 2 0 0 0 0 22 11 2 0 0 0 0 9 12 2 0 0 0 0 24 21 1 0 0 0 0 M END > (S0970) S0970 > (S0970) 4-{[(8-quinolinylsulfonyl)amino]methyl}benzoic acid > (S0970) 885269-60-3 > (S0970) AC; HC; SA; Q > (S0970) benzoic acid, 4-[[(8-quinolinylsulfonyl)amino]methyl]- > (S0970) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 2.9542 -0.8375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.8167 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -0.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -0.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -0.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -1.8917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 1.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 -2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3750 1.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 -3.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 5 1 0 0 0 0 9 3 1 0 0 0 0 10 8 2 0 0 0 0 11 3 1 0 0 0 0 12 2 1 0 0 0 0 13 8 1 0 0 0 0 14 12 2 0 0 0 0 15 9 2 0 0 0 0 16 14 1 0 0 0 0 17 11 1 0 0 0 0 18 17 2 0 0 0 0 11 16 2 0 0 0 0 15 18 1 0 0 0 0 M END > (S0971) S0971 > (S0971) 2-[(8-quinolinylsulfonyl)amino]acetic acid > (S0971) 115241-94-6 > (S0971) HC; AA; SA; Q > (S0971) glycine, N-(8-quinolinylsulfonyl)- > (S0971) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 1.3500 0.8833 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.1792 0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 0.8708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 0.1583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5250 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 0.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 1.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 2.3958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 -0.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 0.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5625 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 2.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 2 0 0 0 0 6 4 1 0 0 0 0 7 1 2 0 0 0 0 8 1 2 0 0 0 0 9 5 1 0 0 0 0 10 6 2 0 0 0 0 11 5 1 0 0 0 0 12 2 1 0 0 0 0 13 6 1 0 0 0 0 14 4 1 0 0 0 0 15 12 2 0 0 0 0 16 9 2 0 0 0 0 17 15 1 0 0 0 0 18 11 1 0 0 0 0 19 18 2 0 0 0 0 17 11 2 0 0 0 0 19 16 1 0 0 0 0 M END > (S0972) S0972 > (S0972) N-(8-quinolinylsulfonyl)alanine > (S0972) HC; AA; SA; Q > (S0972) alanine, N-(8-quinolinylsulfonyl)- > (S0972) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 2.3917 1.6833 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.2167 1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 1.8833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 1.2958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7417 2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 0.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 2.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 2.9708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 0.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 0.6000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5750 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2625 1.9583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9750 3.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 2.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8042 3.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 2 0 0 0 0 6 4 1 0 0 0 0 7 1 2 0 0 0 0 8 1 2 0 0 0 0 9 5 1 0 0 0 0 10 6 2 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 13 6 1 0 0 0 0 14 2 1 0 0 0 0 15 14 2 0 0 0 0 16 9 2 0 0 0 0 17 15 1 0 0 0 0 18 12 1 0 0 0 0 19 11 1 0 0 0 0 20 11 1 0 0 0 0 21 18 2 0 0 0 0 12 17 2 0 0 0 0 16 21 1 0 0 0 0 M END > (S0973) S0973 > (S0973) N-(8-quinolinylsulfonyl)valine > (S0973) 87650-59-7 > (S0973) HC; AA; SA; Q > (S0973) valine, N-(8-quinolinylsulfonyl)- > (S0973) true $$$$ -ISIS- 11270914432D 23 25 0 0 0 0 0 0 0 0999 V2000 1.3417 0.1500 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.0917 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 0.1375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6167 0.5583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 0.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 -0.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 0.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 1.1208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4958 0.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 1.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7958 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9417 -1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7958 -1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 -1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 3 1 0 0 0 0 7 1 2 0 0 0 0 8 1 2 0 0 0 0 9 5 1 0 0 0 0 10 6 2 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 13 2 1 0 0 0 0 14 3 1 0 0 0 0 15 3 1 0 0 0 0 16 13 2 0 0 0 0 17 9 2 0 0 0 0 18 16 1 0 0 0 0 19 11 1 0 0 0 0 20 15 1 0 0 0 0 21 14 1 0 0 0 0 22 19 2 0 0 0 0 23 20 1 0 0 0 0 18 11 2 0 0 0 0 21 23 1 0 0 0 0 22 17 1 0 0 0 0 M END > (S0974) S0974 > (S0974) 1-[(8-quinolinylsulfonyl)amino]cyclohexanecarboxylic acid > (S0974) 274686-05-4 > (S0974) AC; HC; SA; Q > (S0974) cyclohexanecarboxylic acid, 1-[(8-quinolinylsulfonyl)amino]- > (S0974) true $$$$ -ISIS- 11270914432D 22 23 0 0 0 0 0 0 0 0999 V2000 1.3042 1.4708 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.1417 1.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 1.4708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 0.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4792 2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 0.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 2.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 2.9875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1708 0.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1708 1.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 -0.6792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3417 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 3.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 2 0 0 0 0 6 4 1 0 0 0 0 7 1 2 0 0 0 0 8 1 2 0 0 0 0 9 5 1 0 0 0 0 10 4 1 0 0 0 0 11 6 2 0 0 0 0 12 5 1 0 0 0 0 13 2 1 0 0 0 0 14 6 1 0 0 0 0 15 13 2 0 0 0 0 16 10 1 0 0 0 0 17 9 2 0 0 0 0 18 15 1 0 0 0 0 19 12 1 0 0 0 0 20 16 1 0 0 0 0 21 16 1 0 0 0 0 22 19 2 0 0 0 0 18 12 2 0 0 0 0 22 17 1 0 0 0 0 M END > (S0975) S0975 > (S0975) N-(8-quinolinylsulfonyl)leucine > (S0975) HC; AA; SA; Q > (S0975) leucine, N-(8-quinolinylsulfonyl)- > (S0975) true $$$$ -ISIS- 11270914432D 22 23 0 0 0 0 0 0 0 0999 V2000 1.6417 0.8208 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.4792 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 0.8208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 0.1083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8292 1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 0.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 1.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 2.3458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 -0.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 0.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 -2.0375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 3.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 2.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 3.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 2 0 0 0 0 6 4 1 0 0 0 0 7 1 2 0 0 0 0 8 1 2 0 0 0 0 9 5 1 0 0 0 0 10 6 2 0 0 0 0 11 5 1 0 0 0 0 12 4 1 0 0 0 0 13 2 1 0 0 0 0 14 6 1 0 0 0 0 15 18 1 0 0 0 0 16 13 2 0 0 0 0 17 9 2 0 0 0 0 18 12 1 0 0 0 0 19 16 1 0 0 0 0 20 11 1 0 0 0 0 21 15 1 0 0 0 0 22 20 2 0 0 0 0 19 11 2 0 0 0 0 22 17 1 0 0 0 0 M END > (S0976) S0976 > (S0976) methyl-N-(8-quinolinylsulfonyl)homocysteine > (S0976) HC; AA; SA; Q > (S0976) homocysteine, S-methyl-N-(8-quinolinylsulfonyl)- > (S0976) true $$$$ -ISIS- 11270914432D 21 23 0 0 0 0 0 0 0 0999 V2000 2.0500 -3.6250 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.5292 -2.9625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.6167 -4.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 -2.9625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0292 -5.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -3.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -3.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 -3.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -5.0667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -3.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 -5.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 -2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -4.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9417 -1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 -5.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -5.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -6.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 -6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 4 1 0 0 0 0 7 1 2 0 0 0 0 8 1 2 0 0 0 0 9 5 1 0 0 0 0 10 6 2 0 0 0 0 11 5 1 0 0 0 0 12 2 1 0 0 0 0 13 3 1 0 0 0 0 14 6 1 0 0 0 0 15 4 1 0 0 0 0 16 12 1 0 0 0 0 17 13 2 0 0 0 0 18 9 2 0 0 0 0 19 17 1 0 0 0 0 20 11 1 0 0 0 0 21 20 2 0 0 0 0 15 16 1 0 0 0 0 11 19 2 0 0 0 0 18 21 1 0 0 0 0 M END > (S0977) S0977 > (S0977) 1-(8-quinolinylsulfonyl)proline > (S0977) HC; AA; SA; Q > (S0977) proline, 1-(8-quinolinylsulfonyl)- > (S0977) true $$$$ -ISIS- 11270914432D 25 27 0 0 0 0 0 0 0 0999 V2000 1.0542 1.5250 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.8917 1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 1.5333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 0.8208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2417 2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 0.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 2.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 3.0458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 0.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 1.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 3.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 3.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 2 0 0 0 0 6 4 1 0 0 0 0 7 1 2 0 0 0 0 8 1 2 0 0 0 0 9 5 1 0 0 0 0 10 4 1 0 0 0 0 11 6 2 0 0 0 0 12 5 1 0 0 0 0 13 2 1 0 0 0 0 14 6 1 0 0 0 0 15 10 1 0 0 0 0 16 13 2 0 0 0 0 17 9 2 0 0 0 0 18 16 1 0 0 0 0 19 12 1 0 0 0 0 20 15 2 0 0 0 0 21 15 1 0 0 0 0 22 19 2 0 0 0 0 23 20 1 0 0 0 0 24 21 2 0 0 0 0 25 24 1 0 0 0 0 18 12 2 0 0 0 0 22 17 1 0 0 0 0 25 23 2 0 0 0 0 M END > (S0978) S0978 > (S0978) N-(8-quinolinylsulfonyl)phenylalanine > (S0978) 87650-62-2 > (S0978) HC; AA; SA; Q > (S0978) phenylalanine, N-(8-quinolinylsulfonyl)- > (S0978) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 3.3000 -1.0167 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.5042 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -0.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -1.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 -0.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -2.6167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7250 1.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1042 1.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 -3.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 1 2 0 0 0 0 6 9 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 12 1 0 0 0 0 10 6 2 0 0 0 0 11 3 1 0 0 0 0 12 7 1 0 0 0 0 13 2 1 0 0 0 0 14 6 1 0 0 0 0 15 13 2 0 0 0 0 16 8 2 0 0 0 0 17 15 1 0 0 0 0 18 11 1 0 0 0 0 19 18 2 0 0 0 0 11 17 2 0 0 0 0 16 19 1 0 0 0 0 M END > (S0979) S0979 > (S0979) N-(8-quinolinylsulfonyl)-beta-alanine > (S0979) 299936-94-0 > (S0979) HC; AA; SA; Q > (S0979) beta-alanine, N-(8-quinolinylsulfonyl)- > (S0979) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 4.0417 -0.6292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.6250 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 -1.8000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2542 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4125 0.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -3.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -2.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0042 0.3125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1125 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 2 2 0 0 0 0 8 3 2 0 0 0 0 9 6 1 0 0 0 0 10 5 1 0 0 0 0 11 3 1 0 0 0 0 12 2 1 0 0 0 0 13 12 1 0 0 0 0 14 11 1 0 0 0 0 15 14 1 0 0 0 0 10 4 1 0 0 0 0 M END > (S0980) S0980 > (S0980) ethyl 1-(2-chloroacetyl)-4-piperidinecarboxylate > (S0980) 318280-71-6 > (S0980) AC; AK; HA; HC; PD > (S0980) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 3.1667 -0.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8542 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4917 -0.6542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 -1.4250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 0.6833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9417 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 -0.2167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 -4.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 -4.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 6 1 0 0 0 0 8 3 1 0 0 0 0 9 7 2 0 0 0 0 10 8 1 0 0 0 0 11 8 2 0 0 0 0 12 13 2 0 0 0 0 13 11 1 0 0 0 0 14 10 2 0 0 0 0 15 16 1 0 0 0 0 16 7 1 0 0 0 0 17 12 1 0 0 0 0 18 17 1 0 0 0 0 5 4 1 0 0 0 0 14 12 1 0 0 0 0 M END > (S0981) S0981 > (S0981) N1-[5-(4-methoxyphenyl)-1,2,4-thiadiazol-3-yl]-2-chloroacetamide > (S0981) 885269-63-6 > (S0981) AK; HA; HC > (S0981) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 2.6417 -0.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 -0.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 0.6458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 0.9708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 -0.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1250 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 -3.8042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4042 0.9333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 2 1 0 0 0 0 7 6 1 0 0 0 0 8 3 1 0 0 0 0 9 7 2 0 0 0 0 10 8 2 0 0 0 0 11 8 1 0 0 0 0 12 13 1 0 0 0 0 13 11 2 0 0 0 0 14 10 1 0 0 0 0 15 12 1 0 0 0 0 16 17 1 0 0 0 0 17 7 1 0 0 0 0 4 5 1 0 0 0 0 12 14 2 0 0 0 0 M END > (S0982) S0982 > (S0982) N1-[3-(4-chlorophenyl)-1,2,4-thiadiazol-5-yl]-2-chloroacetamide > (S0982) 885269-65-8 > (S0982) AK; HA; HC > (S0982) true $$$$ -ISIS- 07201111452D 21 22 0 0 0 0 0 0 0 0999 V2000 3.4000 -0.8667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.1125 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8000 -0.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 -2.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 0.3625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5292 -3.3542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2500 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 0.6208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5375 -4.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 2 0 0 0 0 6 3 2 0 0 0 0 7 2 1 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 10 4 1 0 0 0 0 11 4 2 0 0 0 0 12 11 1 0 0 0 0 13 10 2 0 0 0 0 14 1 1 0 0 0 0 15 7 1 0 0 0 0 16 8 1 0 0 0 0 17 8 1 0 0 0 0 18 8 1 0 0 0 0 19 7 1 0 0 0 0 20 14 1 0 0 0 0 21 20 1 0 0 0 0 21 19 1 0 0 0 0 13 9 1 0 0 0 0 M END > (S0983) S0983 > (S0983) 1-[4-(tert-butyl)benzoyl]-3-chloro-2-azepanone > (S0983) - > (S0983) HA; HC > (S0983) true $$$$ -ISIS- 12091012012D 18 19 0 0 0 0 0 0 0 0999 V2000 3.4000 -0.8667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.1125 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8000 -0.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 -2.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 0.3625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9667 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 0.6208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 2 0 0 0 0 6 3 2 0 0 0 0 7 2 1 0 0 0 0 8 4 2 0 0 0 0 9 4 1 0 0 0 0 10 1 1 0 0 0 0 11 7 1 0 0 0 0 12 9 2 0 0 0 0 13 8 1 0 0 0 0 14 12 1 0 0 0 0 15 7 1 0 0 0 0 16 14 1 0 0 0 0 17 10 1 0 0 0 0 18 17 1 0 0 0 0 18 15 1 0 0 0 0 13 14 2 0 0 0 0 M END > (S0985) S0985 > (S0985) 3-chloro-1-(4-methylbenzoyl)-2-azepanone > (S0985) - > (S0985) HA; HC > (S0985) true $$$$ -ISIS- 11270914432D 27 29 0 0 0 0 0 0 0 0999 V2000 2.4542 -0.7042 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.8667 -1.2875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 -0.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -1.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -3.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0417 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 0.9583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7542 0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 -4.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -2.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4792 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7667 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4875 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 9 16 1 0 0 0 0 10 2 1 0 0 0 0 11 10 1 0 0 0 0 12 4 2 0 0 0 0 13 8 1 0 0 0 0 14 3 1 0 0 0 0 15 3 2 0 0 0 0 16 19 2 0 0 0 0 17 4 1 0 0 0 0 18 14 2 0 0 0 0 19 15 1 0 0 0 0 20 21 2 0 0 0 0 21 23 1 0 0 0 0 22 8 2 0 0 0 0 23 10 2 0 0 0 0 24 13 1 0 0 0 0 25 13 2 0 0 0 0 26 22 1 0 0 0 0 27 26 2 0 0 0 0 18 16 1 0 0 0 0 7 20 1 0 0 0 0 25 27 1 0 0 0 0 M END > (S0989) S0989 > (S0989) 3-[4-(2-methylphenoxy)phenylsulfonamido]benzoic acid > (S0989) 612045-19-9 > (S0989) AC; BP; SA > (S0989) true $$$$ -ISIS- 11270914432D 27 29 0 0 0 0 0 0 0 0999 V2000 0.3625 -1.7417 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.2333 -2.3250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -4.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 -2.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -0.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 -3.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 -3.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -3.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -5.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 -4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3875 -4.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5958 -3.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3917 -1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 9 16 1 0 0 0 0 10 2 1 0 0 0 0 11 10 1 0 0 0 0 12 4 2 0 0 0 0 13 8 1 0 0 0 0 14 3 1 0 0 0 0 15 3 2 0 0 0 0 16 19 2 0 0 0 0 17 4 1 0 0 0 0 18 13 1 0 0 0 0 19 15 1 0 0 0 0 20 14 2 0 0 0 0 21 22 2 0 0 0 0 22 24 1 0 0 0 0 23 8 2 0 0 0 0 24 10 2 0 0 0 0 25 13 2 0 0 0 0 26 23 1 0 0 0 0 27 26 2 0 0 0 0 20 16 1 0 0 0 0 7 21 1 0 0 0 0 25 27 1 0 0 0 0 M END > (S0990) S0990 > (S0990) 3-[4-(2-chlorophenoxy)phenylsulfonamido]benzoic acid > (S0990) 606944-47-2 > (S0990) AC; HA; BP; SA > (S0990) true $$$$ -ISIS- 11270914432D 28 30 0 0 0 0 0 0 0 0999 V2000 0.3625 -1.7500 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.2208 -2.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -4.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 -1.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -0.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 -3.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 -3.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 -5.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 0.7583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 -3.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3917 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 9 16 1 0 0 0 0 10 2 1 0 0 0 0 11 10 1 0 0 0 0 12 4 2 0 0 0 0 13 8 1 0 0 0 0 14 3 1 0 0 0 0 15 3 2 0 0 0 0 16 19 2 0 0 0 0 17 4 1 0 0 0 0 18 14 2 0 0 0 0 19 15 1 0 0 0 0 20 13 1 0 0 0 0 21 22 2 0 0 0 0 22 24 1 0 0 0 0 23 8 2 0 0 0 0 24 10 2 0 0 0 0 25 13 2 0 0 0 0 26 20 1 0 0 0 0 27 23 1 0 0 0 0 28 27 2 0 0 0 0 18 16 1 0 0 0 0 7 21 1 0 0 0 0 25 28 1 0 0 0 0 M END > (S0991) S0991 > (S0991) 3-[4-(2-methoxyphenoxy)phenylsulfonamido]benzoic acid > (S0991) 612044-42-5 > (S0991) AC; BP; SA > (S0991) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 3.1292 0.3583 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.7042 -2.1250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9542 0.3708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 3.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 0.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1250 1.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3500 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 3.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 -1.8167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 -2.9750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 3.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 7 1 2 0 0 0 0 8 1 2 0 0 0 0 9 4 1 0 0 0 0 10 12 2 0 0 0 0 11 3 1 0 0 0 0 12 11 1 0 0 0 0 13 5 2 0 0 0 0 14 2 1 0 0 0 0 15 2 1 0 0 0 0 16 2 1 0 0 0 0 17 5 1 0 0 0 0 18 4 2 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 18 1 0 0 0 0 22 23 1 0 0 0 0 23 11 2 0 0 0 0 6 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > (S0992) S0992 > (S0992) 3-(3-trifluoromethylphenylsulfonamido)benzoic acid > (S0992) 613657-60-6 > (S0992) AC; FL; SA > (S0992) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 2.1917 -0.1375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.2042 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -0.1292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 2.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 0.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 -0.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 2.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4375 3.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -0.9542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 10 2 0 0 0 0 8 2 2 0 0 0 0 9 3 1 0 0 0 0 10 9 1 0 0 0 0 11 4 2 0 0 0 0 12 4 1 0 0 0 0 13 8 1 0 0 0 0 14 2 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 9 2 0 0 0 0 18 8 1 0 0 0 0 19 14 2 0 0 0 0 20 19 1 0 0 0 0 20 18 2 0 0 0 0 7 15 1 0 0 0 0 M END > (S0993) S0993 > (S0993) 3-(2-fluorophenylsulfonamido)benzoic acid > (S0993) 612041-66-4 > (S0993) AC; FL; SA > (S0993) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 2.5417 -0.1375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.5500 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -0.1292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 2.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 0.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 -0.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7750 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7750 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 2.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 3.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 -0.9667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9792 -0.9542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 11 2 0 0 0 0 8 2 2 0 0 0 0 9 2 1 0 0 0 0 10 3 1 0 0 0 0 11 10 1 0 0 0 0 12 4 2 0 0 0 0 13 4 1 0 0 0 0 14 9 1 0 0 0 0 15 8 1 0 0 0 0 16 17 2 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 19 8 1 0 0 0 0 20 9 2 0 0 0 0 21 10 2 0 0 0 0 19 18 2 0 0 0 0 7 16 1 0 0 0 0 M END > (S0994) S0994 > (S0994) 3-(2,6-dichlorophenylsulfonamido)benzoic acid > (S0994) 613658-25-6 > (S0994) AC; HA; SA > (S0994) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 2.1292 -0.0667 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.9542 -0.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 -0.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 3.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 -2.5500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 10 2 0 0 0 0 8 3 2 0 0 0 0 9 2 1 0 0 0 0 10 9 1 0 0 0 0 11 4 2 0 0 0 0 12 8 1 0 0 0 0 13 4 1 0 0 0 0 14 12 1 0 0 0 0 15 3 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 18 15 2 0 0 0 0 19 9 2 0 0 0 0 20 18 1 0 0 0 0 20 12 2 0 0 0 0 7 16 1 0 0 0 0 M END > (S0995) S0995 > (S0995) 3-(3-chlorophenylsulfonamido)benzoic acid > (S0995) 749884-42-2 > (S0995) AC; HA; SA > (S0995) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 1.9167 -0.0042 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.7375 -0.0042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 0.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 -0.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 2.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 3.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9792 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 9 2 0 0 0 0 8 2 1 0 0 0 0 9 8 1 0 0 0 0 10 3 2 0 0 0 0 11 4 2 0 0 0 0 12 4 1 0 0 0 0 13 10 1 0 0 0 0 14 3 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 14 2 0 0 0 0 18 8 2 0 0 0 0 19 17 1 0 0 0 0 20 13 1 0 0 0 0 19 13 2 0 0 0 0 7 15 1 0 0 0 0 M END > (S0996) S0996 > (S0996) 3-(3-methylphenylsulfonamido)benzoic acid > (S0996) 885269-71-6 > (S0996) AC; SA > (S0996) true $$$$ -ISIS- 11270914432D 24 25 0 0 0 0 0 0 0 0999 V2000 1.7917 0.3583 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.5167 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -2.1250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8000 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 0.3708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 3.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 0.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 1.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 3.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0875 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -2.5042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -2.9750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -1.8167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0875 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 3.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -2.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 11 1 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 19 1 0 0 0 0 11 13 2 0 0 0 0 12 6 1 0 0 0 0 13 12 1 0 0 0 0 14 7 2 0 0 0 0 15 4 1 0 0 0 0 16 3 1 0 0 0 0 17 3 1 0 0 0 0 18 3 1 0 0 0 0 19 15 2 0 0 0 0 20 7 1 0 0 0 0 21 10 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 12 2 0 0 0 0 10 2 2 0 0 0 0 11 22 1 0 0 0 0 M END > (S0997) S0997 > (S0997) 3-(4-chloro-3-trifluoromethylphenylsulfonamido)benzoic acid > (S0997) 612041-76-6 > (S0997) AC; FL; HA; SA > (S0997) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 2.1292 0.3458 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.1417 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 0.3583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 3.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 1.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 0.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 2.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 3.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 -2.1375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 3.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -2.9625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 2.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 1.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 9 1 0 0 0 0 6 4 1 0 0 0 0 7 1 2 0 0 0 0 8 1 2 0 0 0 0 9 12 2 0 0 0 0 10 15 1 0 0 0 0 11 3 1 0 0 0 0 12 11 1 0 0 0 0 13 5 2 0 0 0 0 14 2 1 0 0 0 0 15 14 2 0 0 0 0 16 6 1 0 0 0 0 17 5 1 0 0 0 0 18 10 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 11 2 0 0 0 0 6 10 2 0 0 0 0 9 19 1 0 0 0 0 M END > (S0998) S0998 > (S0998) 3-(3-chloro-4-fluorophenylsulfonamido)benzoic acid > (S0998) 612043-03-5 > (S0998) AC; FL; HA; SA > (S0998) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 1.9167 0.4083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.7375 0.4083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 0.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 1.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 3.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 3.9833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 -2.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9792 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 10 2 0 0 0 0 8 3 2 0 0 0 0 9 2 1 0 0 0 0 10 9 1 0 0 0 0 11 4 2 0 0 0 0 12 8 1 0 0 0 0 13 4 1 0 0 0 0 14 12 1 0 0 0 0 15 3 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 18 15 2 0 0 0 0 19 9 2 0 0 0 0 20 18 1 0 0 0 0 21 14 1 0 0 0 0 12 20 2 0 0 0 0 7 16 1 0 0 0 0 M END > (S0999) S0999 > (S0999) 3-(3-methoxyphenylsulfonamido)benzoic acid > (S0999) 885269-74-9 > (S0999) AC; SA > (S0999) true $$$$ -ISIS- 11270914432D 26 28 0 0 0 0 0 0 0 0999 V2000 4.6167 -1.3542 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.2042 -2.0667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -3.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 -0.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -3.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4500 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0917 -2.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 -1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 0.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0792 -4.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 0.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4417 -4.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -4.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 -3.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 9 2 0 0 0 0 8 2 1 0 0 0 0 9 8 1 0 0 0 0 10 4 2 0 0 0 0 11 3 1 0 0 0 0 12 3 2 0 0 0 0 13 14 1 0 0 0 0 14 17 2 0 0 0 0 15 4 1 0 0 0 0 16 11 2 0 0 0 0 17 12 1 0 0 0 0 18 13 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 8 2 0 0 0 0 22 18 2 0 0 0 0 23 18 1 0 0 0 0 24 22 1 0 0 0 0 25 23 2 0 0 0 0 26 25 1 0 0 0 0 14 16 1 0 0 0 0 7 19 1 0 0 0 0 24 26 2 0 0 0 0 M END > (S1000) S1000 > (S1000) 3-(4-phenoxyphenylsulfonamido)benzoic acid > (S1000) 885269-77-2 > (S1000) AC; BP; SA > (S1000) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 2.1917 -0.0667 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.0167 -0.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 -0.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 3.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -2.5500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 -2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 10 2 0 0 0 0 8 3 2 0 0 0 0 9 2 1 0 0 0 0 10 9 1 0 0 0 0 11 4 2 0 0 0 0 12 8 1 0 0 0 0 13 4 1 0 0 0 0 14 12 1 0 0 0 0 15 3 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 18 15 2 0 0 0 0 19 9 2 0 0 0 0 20 18 1 0 0 0 0 20 12 2 0 0 0 0 7 16 1 0 0 0 0 M END > (S1001) S1001 > (S1001) 3-(3-fluorophenylsulfonamido)benzoic acid > (S1001) 885269-80-7 > (S1001) AC; FL; SA > (S1001) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 2.4792 -0.1375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.4875 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 -0.1292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 2.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 0.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 -0.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 2.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 3.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 -0.9667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -0.9542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 11 2 0 0 0 0 8 2 2 0 0 0 0 9 2 1 0 0 0 0 10 3 1 0 0 0 0 11 10 1 0 0 0 0 12 4 2 0 0 0 0 13 4 1 0 0 0 0 14 9 1 0 0 0 0 15 8 1 0 0 0 0 16 17 2 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 19 8 1 0 0 0 0 20 9 2 0 0 0 0 21 10 2 0 0 0 0 19 18 2 0 0 0 0 7 16 1 0 0 0 0 M END > (S1002) S1002 > (S1002) 3-(2,6-difluorophenylsulfonamido)benzoic acid > (S1002) 885269-82-9 > (S1002) AC; FL; SA > (S1002) true $$$$ -ISIS- 11270914432D 26 28 0 0 0 0 0 0 0 0999 V2000 1.5792 1.7375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.3167 2.0958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 0.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 2.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 1.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 2.7083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0333 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 1.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7833 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1708 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8458 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3792 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9417 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6000 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 11 2 0 0 0 0 8 2 1 0 0 0 0 9 15 2 0 0 0 0 10 9 1 0 0 0 0 11 8 1 0 0 0 0 12 4 2 0 0 0 0 13 3 1 0 0 0 0 14 3 2 0 0 0 0 15 14 1 0 0 0 0 16 13 2 0 0 0 0 17 10 2 0 0 0 0 18 10 1 0 0 0 0 19 4 1 0 0 0 0 20 17 1 0 0 0 0 21 18 2 0 0 0 0 22 21 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 8 2 0 0 0 0 26 22 1 0 0 0 0 16 9 1 0 0 0 0 7 23 1 0 0 0 0 22 20 2 0 0 0 0 M END > (S1003) S1003 > (S1003) 3-[4-(4-methylphenyl)phenylsulfonamido]benzoic acid > (S1003) 885269-85-2 > (S1003) AC > (S1003) true $$$$ -ISIS- 11270914432D 26 28 0 0 0 0 0 0 0 0999 V2000 2.1042 2.0375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.8542 2.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 1.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 2.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 2.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4000 1.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3250 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7250 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1583 -0.3875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 11 2 0 0 0 0 8 2 1 0 0 0 0 9 15 2 0 0 0 0 10 9 1 0 0 0 0 11 8 1 0 0 0 0 12 4 2 0 0 0 0 13 3 1 0 0 0 0 14 3 2 0 0 0 0 15 14 1 0 0 0 0 16 13 2 0 0 0 0 17 10 2 0 0 0 0 18 10 1 0 0 0 0 19 4 1 0 0 0 0 20 22 1 0 0 0 0 21 17 1 0 0 0 0 22 18 2 0 0 0 0 23 20 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 8 2 0 0 0 0 16 9 1 0 0 0 0 7 24 1 0 0 0 0 20 21 2 0 0 0 0 M END > (S1004) S1004 > (S1004) 3-[4-(4-chlorophenyl)phenylsulfonamido]benzoic acid > (S1004) 885269-88-5 > (S1004) AC; BP; SA > (S1004) true $$$$ -ISIS- 11270914432D 27 29 0 0 0 0 0 0 0 0999 V2000 3.6167 2.3958 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.3417 2.7833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2042 2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 1.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 3.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4792 2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0417 2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2167 3.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4625 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9042 2.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 -0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 -0.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4667 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7375 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 11 2 0 0 0 0 8 2 1 0 0 0 0 9 15 2 0 0 0 0 10 9 1 0 0 0 0 11 8 1 0 0 0 0 12 4 2 0 0 0 0 13 3 1 0 0 0 0 14 3 2 0 0 0 0 15 14 1 0 0 0 0 16 13 2 0 0 0 0 17 10 2 0 0 0 0 18 10 1 0 0 0 0 19 4 1 0 0 0 0 20 22 1 0 0 0 0 21 17 1 0 0 0 0 22 18 2 0 0 0 0 23 20 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 8 2 0 0 0 0 27 23 1 0 0 0 0 16 9 1 0 0 0 0 7 24 1 0 0 0 0 20 21 2 0 0 0 0 M END > (S1005) S1005 > (S1005) 3-[4-(4-methoxyphenyl)phenylsulfonamido]benzoic acid > (S1005) 885269-91-0 > (S1005) AC; BP; SA > (S1005) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 2.1750 1.3708 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.1750 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 2.1083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 1.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 2.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4625 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6292 2.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 1.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4625 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9500 2.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 -1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 3.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 3.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 11 2 0 0 0 0 8 2 1 0 0 0 0 9 2 2 0 0 0 0 10 3 1 0 0 0 0 11 10 1 0 0 0 0 12 4 2 0 0 0 0 13 8 2 0 0 0 0 14 4 1 0 0 0 0 15 9 1 0 0 0 0 16 15 2 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 10 2 0 0 0 0 20 8 1 0 0 0 0 21 15 1 0 0 0 0 13 16 1 0 0 0 0 7 17 1 0 0 0 0 M END > (S1006) S1006 > (S1006) 3-(2,5-dimethylphenylsulfonamido)benzoic acid > (S1006) 727704-68-9 > (S1006) AC; SA > (S1006) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 2.5042 0.1958 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.5042 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 0.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 0.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 0.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 0.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6208 1.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9375 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -2.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 2.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 2 1 0 0 0 0 6 5 2 0 0 0 0 7 4 1 0 0 0 0 8 12 1 0 0 0 0 9 1 2 0 0 0 0 10 1 2 0 0 0 0 11 6 1 0 0 0 0 12 14 2 0 0 0 0 13 3 1 0 0 0 0 14 13 1 0 0 0 0 15 8 2 0 0 0 0 16 8 1 0 0 0 0 17 4 1 0 0 0 0 18 5 1 0 0 0 0 19 6 1 0 0 0 0 20 7 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 13 2 0 0 0 0 11 7 2 0 0 0 0 12 21 1 0 0 0 0 M END > (S1007) S1007 > (S1007) 3-(2,3,5,6-tetramethylphenylsulfonamido)benzoic acid > (S1007) 838818-53-4 > (S1007) AC; SA > (S1007) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 2.5042 0.1958 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.5792 0.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 0.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 0.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -3.1042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5042 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 0.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6208 1.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 2.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 9 15 1 0 0 0 0 10 2 1 0 0 0 0 11 10 1 0 0 0 0 12 4 2 0 0 0 0 13 3 2 0 0 0 0 14 3 1 0 0 0 0 15 14 2 0 0 0 0 16 13 1 0 0 0 0 17 4 1 0 0 0 0 18 19 2 0 0 0 0 19 23 1 0 0 0 0 20 8 1 0 0 0 0 21 8 1 0 0 0 0 22 8 1 0 0 0 0 23 10 2 0 0 0 0 9 16 2 0 0 0 0 7 18 1 0 0 0 0 M END > (S1008) S1008 > (S1008) 3-[4-(tert-butyl)phenylsulfonamido]benzoic acid > (S1008) 881819-36-9 > (S1008) AC; SA > (S1008) true $$$$ -ISIS- 11270914432D 23 25 0 0 0 0 0 0 0 0999 V2000 2.5375 0.8125 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.5375 -0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 1.5583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 0.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 0.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 -0.0042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 1.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5875 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 3.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 2.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 8 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 11 2 0 0 0 0 9 4 1 0 0 0 0 10 3 1 0 0 0 0 11 10 1 0 0 0 0 12 5 2 0 0 0 0 13 4 1 0 0 0 0 14 2 1 0 0 0 0 15 5 1 0 0 0 0 16 18 2 0 0 0 0 17 14 2 0 0 0 0 18 20 1 0 0 0 0 19 9 2 0 0 0 0 20 10 2 0 0 0 0 21 17 1 0 0 0 0 22 13 1 0 0 0 0 23 22 2 0 0 0 0 21 13 2 0 0 0 0 8 16 1 0 0 0 0 23 19 1 0 0 0 0 M END > (S1009) S1009 > (S1009) 3-(8-quinolylsulfonamido)benzoic acid > (S1009) 209173-94-4 > (S1009) AC; HC; SA; Q > (S1009) true $$$$ -ISIS- 11270914432D 23 25 0 0 0 0 0 0 0 0999 V2000 2.6625 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 1.1500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.2125 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4708 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8583 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2708 0.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 1.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 -0.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9208 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2208 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1083 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 2.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3750 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 8 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 5 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 2 1 0 0 0 0 10 3 1 0 0 0 0 11 3 1 0 0 0 0 12 18 2 0 0 0 0 13 17 1 0 0 0 0 14 12 1 0 0 0 0 15 6 1 0 0 0 0 16 5 1 0 0 0 0 17 11 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 20 13 1 0 0 0 0 21 13 2 0 0 0 0 22 15 1 0 0 0 0 23 16 1 0 0 0 0 7 6 2 0 0 0 0 10 9 1 0 0 0 0 12 19 1 0 0 0 0 M END > (S1010) S1010 > (S1010) 4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoquinolinyl)ethyl]aniline > (S1010) 82925-02-8 > (S1010) AM; HC > (S1010) true $$$$ -ISIS- 11270914432D 6 6 0 0 0 0 0 0 0 0999 V2000 0.2667 1.1083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 1.8958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 2.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.3958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 5 1 0 0 0 0 5 1 2 0 0 0 0 6 2 1 0 0 0 0 4 3 1 0 0 0 0 M END > (S1011) S1011 > (S1011) 1H-1,2,4-triazol-3-yl hydrosulfide > (S1011) 3179-31-5 > (S1011) HC; SH > (S1011) true $$$$ -ISIS- 11270914432D 17 19 0 0 0 0 0 0 0 0999 V2000 2.4417 -0.2292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.4417 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 -1.4667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 -0.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 -1.3167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 1.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 -1.4667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8542 1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 7 9 2 0 0 0 0 8 6 1 0 0 0 0 9 5 1 0 0 0 0 10 1 1 0 0 0 0 11 4 2 0 0 0 0 12 2 1 0 0 0 0 13 10 1 0 0 0 0 14 10 2 0 0 0 0 15 14 1 0 0 0 0 16 13 2 0 0 0 0 17 15 2 0 0 0 0 6 3 1 0 0 0 0 16 17 1 0 0 0 0 7 8 1 0 0 0 0 M END > (S1012) S1012 > (S1012) 5-phenyl-6-sulfanyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-4-one > (S1012) 107466-19-3 > (S1012) HC; SH > (S1012) true $$$$ -ISIS- 11270914432D 23 25 0 0 0 0 0 0 0 0999 V2000 3.6125 -1.9042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.3542 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 -0.7667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0625 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2167 -1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9292 -2.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2250 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 -2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0500 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5125 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9417 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9542 0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2417 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 2 2 0 0 0 0 7 9 1 0 0 0 0 8 6 1 0 0 0 0 9 8 2 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 1 1 0 0 0 0 13 3 1 0 0 0 0 14 3 1 0 0 0 0 15 4 2 0 0 0 0 16 5 2 0 0 0 0 17 11 1 0 0 0 0 18 11 2 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 21 18 1 0 0 0 0 22 17 2 0 0 0 0 23 21 2 0 0 0 0 5 3 1 0 0 0 0 19 16 1 0 0 0 0 23 22 1 0 0 0 0 M END > (S1013) S1013 > (S1013) (2E,4E)-1-phenyl-4-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)but-2-en-1-one > (S1013) 14575-25-8 > (S1013) 163-164 ?C > (S1013) 460.0 > (S1013) DY > (S1013) Crotonophenone, 4-(1,3,3-trimethyl-2-indolinylidene)- (8CI); 2-Buten-1-one, 4-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1-phenyl- (9CI) > (S1013) true $$$$ -ISIS- 11270914432D 31 34 0 0 0 0 0 0 0 0999 V2000 7.0417 0.5458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.5917 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2167 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2750 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9417 -0.2000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -2.1292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7917 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -0.9167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4750 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6417 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 1.2625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5417 -2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0542 -0.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2167 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3917 -1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5542 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 -2.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4375 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4542 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0792 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3667 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5125 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1917 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8250 -1.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8792 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 7 1 0 0 0 0 7 13 2 0 0 0 0 8 7 1 0 0 0 0 9 6 1 0 0 0 0 10 2 2 0 0 0 0 11 8 1 0 0 0 0 12 3 2 0 0 0 0 13 16 1 0 0 0 0 14 4 2 0 0 0 0 15 10 1 0 0 0 0 16 15 2 0 0 0 0 17 10 1 0 0 0 0 18 1 1 0 0 0 0 19 6 1 0 0 0 0 20 8 1 0 0 0 0 21 8 1 0 0 0 0 22 9 1 0 0 0 0 23 11 1 0 0 0 0 24 17 2 0 0 0 0 25 17 1 0 0 0 0 26 18 1 0 0 0 0 27 22 2 0 0 0 0 28 23 2 0 0 0 0 29 24 1 0 0 0 0 30 25 2 0 0 0 0 31 30 1 0 0 0 0 2 5 1 0 0 0 0 31 29 2 0 0 0 0 9 11 2 0 0 0 0 27 28 1 0 0 0 0 M END > (S1014) S1014 > (S1014) 3-ethyl-5-[(E,2E)-1-phenyl-4-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-2-butenylidene]-2-thioxo-1,3-thiazolidin-4-one > (S1014) 14664-55-2 > (S1014) 239-240 ?C > (S1014) 575.0 > (S1014) HC; DY > (S1014) Rhodanine, 3-ethyl-5-[1-phenyl-4-(1,3,3-trimethyl-2-indolinylidene)-2-butenylidene]- (8CI) > (S1014) true $$$$ -ISIS- 07201111452D 21 23 0 0 0 0 0 0 0 0999 V2000 4.8917 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -2.2417 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.5917 -0.9542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6500 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2750 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0667 -1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4250 -0.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4417 -1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3500 -3.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0167 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6750 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4667 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8250 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0417 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 9 1 0 0 0 0 8 6 1 0 0 0 0 9 8 2 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 2 1 0 0 0 0 13 4 1 0 0 0 0 14 5 1 0 0 0 0 15 11 1 0 0 0 0 16 11 2 0 0 0 0 17 13 2 0 0 0 0 18 14 2 0 0 0 0 19 16 1 0 0 0 0 20 15 2 0 0 0 0 21 19 2 0 0 0 0 5 4 2 0 0 0 0 18 17 1 0 0 0 0 20 21 1 0 0 0 0 M END > (S1018) S1018 > (S1018) (2E,4Z)-4-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)-1-phenylbut-2-en-1-one > (S1018) 108717-10-8 > (S1018) DY > (S1018) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 4.4292 -3.4167 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1542 -3.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.2167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 -2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5750 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3250 -3.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1667 -1.5667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5000 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9167 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 -4.4167 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 4.3292 -4.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 -2.3167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.7542 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8542 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 6 2 0 0 0 0 8 7 1 0 0 0 0 9 3 1 0 0 0 0 10 8 2 0 0 0 0 11 12 1 0 0 0 0 12 7 1 0 0 0 0 13 5 1 0 0 0 0 14 11 1 0 0 0 0 16 1 1 0 0 0 0 17 9 2 0 0 0 0 18 17 1 0 0 0 0 19 17 1 0 0 0 0 20 10 1 0 0 0 0 21 11 1 0 0 0 0 22 11 1 0 0 0 0 23 16 1 0 0 0 0 5 4 1 0 0 0 0 18 13 2 0 0 0 0 14 10 1 0 0 0 0 M CHG 2 1 1 15 -1 M END > (S1020) S1020 > (S1020) 5-chloro-3-ethyl-2-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzothiazol-3-ium iodide > (S1020) 124145-84-2 > (S1020) 231-232 ?C > (S1020) HC; DY > (S1020) Benzothiazolium, 5-chloro-3-ethyl-2-[(3,5,5-trimethyl-2-cyclohexen-1-ylidene)methyl]- (9CI) > (S1020) true $$$$ -ISIS- 11270914432D 35 39 0 0 0 0 0 0 0 0999 V2000 1.9167 -2.0292 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.3292 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0625 -1.8167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.4750 -0.6292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 -0.7917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4667 -1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6375 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6542 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2792 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7625 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9000 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4500 -0.6875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1708 -3.0625 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 1.8500 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7250 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8750 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1917 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4583 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7292 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 -0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9667 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0625 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9167 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5542 0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 9 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 14 2 0 0 0 0 8 1 1 0 0 0 0 9 16 1 0 0 0 0 10 4 1 0 0 0 0 11 3 1 0 0 0 0 12 8 2 0 0 0 0 13 5 1 0 0 0 0 14 17 1 0 0 0 0 15 7 1 0 0 0 0 16 15 2 0 0 0 0 17 11 2 0 0 0 0 18 21 1 0 0 0 0 20 1 1 0 0 0 0 21 24 1 0 0 0 0 22 18 1 0 0 0 0 23 22 1 0 0 0 0 24 17 1 0 0 0 0 25 4 1 0 0 0 0 26 8 1 0 0 0 0 27 10 1 0 0 0 0 28 13 1 0 0 0 0 29 12 1 0 0 0 0 30 20 1 0 0 0 0 31 25 1 0 0 0 0 32 26 2 0 0 0 0 33 27 2 0 0 0 0 34 32 1 0 0 0 0 35 28 2 0 0 0 0 12 6 1 0 0 0 0 34 29 2 0 0 0 0 7 18 1 0 0 0 0 23 16 1 0 0 0 0 10 13 2 0 0 0 0 35 33 1 0 0 0 0 M CHG 2 1 1 19 -1 M END > (S1021) S1021 > (S1021) 3-ethyl-2-{[7-{[3-ethyl-1,3-benzothiazol-2(3H)-ylidene]methyl}-4,4a,5,6-tetrahydro-2(3H)-naphthalenylidene]methyl}-1,3-benzothiazol-3-ium iodide > (S1021) 19208-25-4 > (S1021) 163-164 ?C > (S1021) 460.0 > (S1021) HC; DY > (S1021) 3,3'-Diethyl-9,11,13-(penta-1'',3'',5''-triyl)thiacarbocyanine iodide; 3,3'-Diethyl-9,11,13(penta-1'',3'',5''-triyl)-thiatricarbocyanine iodide; Benzothiazolium, 3-ethyl-2-[[7-[(3-ethyl-2-benzothiazolinylidene)methyl]-4,4a,5,6-tetrahydro-2(3H)-naphthylidene]methyl]-, iodide (8CI) > (S1021) true $$$$ -ISIS- 11270914432D 46 50 0 0 0 0 0 0 0 0999 V2000 0.3292 -3.5917 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.6750 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4583 -3.4500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.2333 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6792 -2.3750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 -2.4375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.9375 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9542 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4542 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2292 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -3.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5167 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 -3.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9375 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8042 -3.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7542 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5125 -1.9667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2042 -1.9917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3750 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 -3.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -3.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2292 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2458 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7917 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8042 -2.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 -5.1042 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 0.1750 -4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0875 -1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4833 -2.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7250 -4.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6042 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9042 -1.8667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 -2.3000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1625 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 -4.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1792 -4.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 9 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 13 1 0 0 0 0 10 5 2 0 0 0 0 11 6 1 0 0 0 0 12 3 1 0 0 0 0 13 15 2 0 0 0 0 14 12 2 0 0 0 0 15 18 1 0 0 0 0 16 14 1 0 0 0 0 17 16 2 0 0 0 0 18 24 2 0 0 0 0 19 5 1 0 0 0 0 20 8 1 0 0 0 0 21 31 1 0 0 0 0 22 26 1 0 0 0 0 23 25 2 0 0 0 0 24 23 1 0 0 0 0 25 17 1 0 0 0 0 26 14 1 0 0 0 0 27 21 1 0 0 0 0 28 10 1 0 0 0 0 29 11 1 0 0 0 0 30 22 1 0 0 0 0 31 18 1 0 0 0 0 33 1 1 0 0 0 0 34 20 2 0 0 0 0 35 19 2 0 0 0 0 36 4 1 0 0 0 0 37 35 1 0 0 0 0 38 29 2 0 0 0 0 39 34 1 0 0 0 0 40 35 1 0 0 0 0 41 22 1 0 0 0 0 42 21 1 0 0 0 0 43 21 1 0 0 0 0 44 22 1 0 0 0 0 45 33 1 0 0 0 0 46 36 1 0 0 0 0 10 7 1 0 0 0 0 37 28 2 0 0 0 0 30 17 1 0 0 0 0 27 13 1 0 0 0 0 8 11 2 0 0 0 0 38 34 1 0 0 0 0 M CHG 2 1 1 32 -1 M END > (S1024) S1024 > (S1024) 5-chloro-2-({3-[(E)-3-(3-{[5-chloro-3-ethyl-1,3-benzothiazol-2(3H)-ylidene]methyl}-5,5-dimethyl-2-cyclohexen-1-ylidene)-1-propenyl]-5,5-dimethyl-2-cyclohexen-1-ylidene}methyl)-3-ethyl-1,3-benzothiazol -3-ium iodide > (S1024) 108626-72-8 > (S1024) 194-196 ?C > (S1024) 990.0 > (S1024) HC; DY > (S1024) 5-Chloro-2-[[3-[3-[3-[(5-chloro-3-ethyl-2-benzothiazolinylidene)methyl]-5,5-dimethyl-2-cyclohexen-1-ylidene]propenyl]-5,5-dimethyl-2-cyclohexen-1-ylidene]methyl]-3-ethylbenzothiazolium iodide (6CI) > (S1024) true $$$$ -ISIS- 11270914432D 39 44 0 0 0 0 0 0 0 0999 V2000 1.8042 -3.3250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5542 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3167 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1000 -3.3917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.2542 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -2.1875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.3250 -2.3042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4375 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5875 -3.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5875 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 -3.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1167 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7125 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8667 -3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 -2.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2792 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7917 -4.7667 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 0.0292 -1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 -4.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1750 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8750 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8667 -4.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4042 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4667 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 -1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 -4.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4375 -4.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7625 -1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2917 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 -3.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2083 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 10 2 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 5 2 0 0 0 0 9 14 2 0 0 0 0 10 16 1 0 0 0 0 11 4 1 0 0 0 0 12 2 1 0 0 0 0 13 7 1 0 0 0 0 14 17 1 0 0 0 0 15 9 1 0 0 0 0 16 15 2 0 0 0 0 17 12 2 0 0 0 0 18 5 1 0 0 0 0 19 25 1 0 0 0 0 20 8 1 0 0 0 0 22 18 1 0 0 0 0 23 1 1 0 0 0 0 24 22 1 0 0 0 0 25 28 1 0 0 0 0 26 19 1 0 0 0 0 27 26 1 0 0 0 0 28 17 1 0 0 0 0 29 4 1 0 0 0 0 30 11 1 0 0 0 0 31 13 1 0 0 0 0 32 18 2 0 0 0 0 33 22 2 0 0 0 0 34 23 1 0 0 0 0 35 29 1 0 0 0 0 36 30 2 0 0 0 0 37 31 2 0 0 0 0 38 32 1 0 0 0 0 39 38 2 0 0 0 0 8 6 1 0 0 0 0 24 20 2 0 0 0 0 39 33 1 0 0 0 0 9 19 1 0 0 0 0 27 16 1 0 0 0 0 11 13 2 0 0 0 0 37 36 1 0 0 0 0 M CHG 2 1 1 21 -1 M END > (S1025) S1025 > (S1025) 1-ethyl-2-{[7-{[3-ethyl-1,3-benzothiazol-2(3H)-ylidene]methyl}-4,4a,5,6-tetrahydro-2(3H)-naphthalenylidene]methyl}naphtho[1,2-d][1,3]thiazol-1-ium iodide > (S1025) 19208-27-6 > (S1025) 175-177 ?C > (S1025) 760.0 > (S1025) HC; DY > (S1025) Benzothiazolium, 3-ethyl-2-[[7-[(1-ethylnaphtho[1,2-d]thiazolin-2-ylidene)methyl]-4,4a,5,6-tetrahydro-2(3H)-naphthylidene)methyl]-, iodide (8CI) > (S1025) true $$$$ -ISIS- 11270914432D 37 41 0 0 0 0 0 0 0 0999 V2000 3.5125 -2.9917 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.9667 -2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6750 -3.1667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.9125 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1667 -1.9292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 -1.7875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.3000 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1000 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9792 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2417 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3667 -3.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8042 -3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5292 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6667 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1167 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1167 -1.8417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8042 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4667 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 -4.1417 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 3.4000 -3.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4167 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8500 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6125 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6875 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5542 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7417 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2875 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4375 -2.1625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 -1.8750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -4.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5042 -4.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 12 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 14 2 0 0 0 0 10 5 2 0 0 0 0 11 6 1 0 0 0 0 12 16 1 0 0 0 0 13 3 1 0 0 0 0 14 17 1 0 0 0 0 15 9 1 0 0 0 0 16 15 2 0 0 0 0 17 13 2 0 0 0 0 18 5 1 0 0 0 0 19 8 1 0 0 0 0 20 25 1 0 0 0 0 21 10 1 0 0 0 0 22 11 1 0 0 0 0 24 1 1 0 0 0 0 25 29 1 0 0 0 0 26 20 1 0 0 0 0 27 19 2 0 0 0 0 28 18 2 0 0 0 0 29 17 1 0 0 0 0 30 26 1 0 0 0 0 31 4 1 0 0 0 0 32 28 1 0 0 0 0 33 22 2 0 0 0 0 34 27 1 0 0 0 0 35 28 1 0 0 0 0 36 24 1 0 0 0 0 37 31 1 0 0 0 0 10 7 1 0 0 0 0 32 21 2 0 0 0 0 9 20 1 0 0 0 0 30 16 1 0 0 0 0 8 11 2 0 0 0 0 33 27 1 0 0 0 0 M CHG 2 1 1 23 -1 M END > (S1030) S1030 > (S1030) 5-chloro-2-{[7-{[5-chloro-3-ethyl-1,3-benzothiazol-2(3H)-ylidene]methyl}-4,4a,5,6-tetrahydro-2(3H)-naphthalenylidene]methyl}-3-ethyl-1,3-benzothiazol-3-ium iodide > (S1030) none > (S1030) 244-246 ?C > (S1030) 749.0 > (S1030) HC; DY > (S1030) true $$$$ -ISIS- 11270914432D 43 47 0 0 0 0 0 0 0 0999 V2000 4.1292 -3.3375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.5667 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2875 -3.2417 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.5167 -2.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7375 -2.0250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.8917 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -2.1042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5417 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7000 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7125 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8542 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5625 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4167 -3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9875 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0042 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1292 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2667 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1792 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8292 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6917 -2.0542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8792 -5.1417 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 4.0500 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9750 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4042 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1250 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2625 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3042 -0.6500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -0.8042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.3917 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0042 -2.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 -2.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1292 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3667 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7250 -4.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1542 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 14 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 4 1 0 0 0 0 8 3 1 0 0 0 0 9 5 2 0 0 0 0 10 6 1 0 0 0 0 11 17 2 0 0 0 0 12 5 1 0 0 0 0 13 7 1 0 0 0 0 14 20 1 0 0 0 0 15 3 1 0 0 0 0 16 11 1 0 0 0 0 17 21 1 0 0 0 0 18 9 1 0 0 0 0 19 10 1 0 0 0 0 20 16 2 0 0 0 0 21 15 2 0 0 0 0 22 13 2 0 0 0 0 23 12 2 0 0 0 0 24 19 2 0 0 0 0 25 23 1 0 0 0 0 26 29 1 0 0 0 0 28 1 1 0 0 0 0 29 32 1 0 0 0 0 30 26 1 0 0 0 0 31 30 1 0 0 0 0 32 21 1 0 0 0 0 33 24 1 0 0 0 0 34 25 1 0 0 0 0 35 4 1 0 0 0 0 36 22 1 0 0 0 0 37 23 1 0 0 0 0 38 33 1 0 0 0 0 39 34 1 0 0 0 0 40 36 1 0 0 0 0 41 37 1 0 0 0 0 42 28 1 0 0 0 0 43 35 1 0 0 0 0 9 8 1 0 0 0 0 25 18 2 0 0 0 0 11 26 1 0 0 0 0 31 20 1 0 0 0 0 7 10 2 0 0 0 0 24 22 1 0 0 0 0 M CHG 2 1 1 27 -1 M END > (S1031) S1031 > (S1031) 3-ethyl-2-{[7-{[3-ethyl-5-methoxy-6-(methylsulfanyl)-1,3-benzothiazol-2(3H)-ylidene]methyl}-4,4a,5,6-tetrahydro-2(3H)-naphthalenylidene]methyl}-5-methoxy-6-(methylsulfanyl)-1,3-benzothiazol-3-ium iodi de > (S1031) none > (S1031) 226-227 ?C > (S1031) 781.0 > (S1031) HC; DY > (S1031) true $$$$ -ISIS- 11270914432D 39 43 0 0 0 0 0 0 0 0999 V2000 3.4125 -4.5917 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.8542 -4.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 -4.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5625 -4.7917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 10.0542 -3.5542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.3875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8667 -3.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1917 -4.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -4.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1375 -4.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2667 -4.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6917 -4.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4292 -4.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5667 -4.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3667 -2.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0042 -4.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 -3.4542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5667 -5.9792 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 3.3000 -5.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -3.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7500 -3.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1792 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 -3.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4542 -3.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6292 -5.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5042 -3.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6792 -2.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -1.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5042 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -5.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3875 -5.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 12 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 7 2 0 0 0 0 9 5 1 0 0 0 0 10 4 1 0 0 0 0 11 14 2 0 0 0 0 12 16 1 0 0 0 0 13 3 1 0 0 0 0 14 17 1 0 0 0 0 15 11 1 0 0 0 0 16 15 2 0 0 0 0 17 13 2 0 0 0 0 18 8 1 0 0 0 0 19 9 1 0 0 0 0 20 7 1 0 0 0 0 21 10 1 0 0 0 0 22 25 1 0 0 0 0 24 1 1 0 0 0 0 25 29 1 0 0 0 0 26 22 1 0 0 0 0 27 19 2 0 0 0 0 28 33 1 0 0 0 0 29 17 1 0 0 0 0 30 26 1 0 0 0 0 31 4 1 0 0 0 0 32 21 2 0 0 0 0 33 20 2 0 0 0 0 34 27 1 0 0 0 0 35 28 1 0 0 0 0 36 34 1 0 0 0 0 37 35 1 0 0 0 0 38 24 1 0 0 0 0 39 31 1 0 0 0 0 8 6 1 0 0 0 0 28 18 2 0 0 0 0 11 22 1 0 0 0 0 30 16 1 0 0 0 0 10 9 2 0 0 0 0 27 32 1 0 0 0 0 M CHG 2 1 1 23 -1 M END > (S1032) S1032 > (S1032) 3-ethyl-2-{[7-{[3-ethyl-6-methoxy-1,3-benzothiazol-2(3H)-ylidene]methyl}-4,4a,5,6-tetrahydro-2(3H)-naphthalenylidene]methyl}-6-methoxy-1,3-benzothiazol-3-ium iodide > (S1032) none > (S1032) 242-243 ?C > (S1032) 757.0 > (S1032) HC; DY > (S1032) true $$$$ -ISIS- 11270914432D 43 49 0 0 0 0 0 0 0 0999 V2000 3.4667 -4.4292 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.9125 -3.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6292 -4.3292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.8500 -3.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0792 -3.1125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 -3.2000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.2375 -3.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8875 -3.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0417 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2042 -4.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7625 -4.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4750 -3.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6125 -3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -3.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0542 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0292 -3.1417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6875 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3542 -2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6750 -5.5167 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 1.5417 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5292 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -5.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1750 -2.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7417 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4667 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7292 -5.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4042 -4.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 -4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3417 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0625 -5.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5042 -5.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 -4.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2292 -4.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 -4.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7000 -3.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 12 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 5 2 0 0 0 0 10 6 1 0 0 0 0 11 14 2 0 0 0 0 12 16 1 0 0 0 0 13 3 1 0 0 0 0 14 17 1 0 0 0 0 15 11 1 0 0 0 0 16 15 2 0 0 0 0 17 13 2 0 0 0 0 18 5 1 0 0 0 0 19 8 1 0 0 0 0 20 30 1 0 0 0 0 21 9 1 0 0 0 0 22 10 1 0 0 0 0 24 18 1 0 0 0 0 25 19 1 0 0 0 0 26 1 1 0 0 0 0 27 22 2 0 0 0 0 28 24 1 0 0 0 0 29 20 1 0 0 0 0 30 31 1 0 0 0 0 31 17 1 0 0 0 0 32 29 1 0 0 0 0 33 4 1 0 0 0 0 34 19 2 0 0 0 0 35 18 2 0 0 0 0 36 25 2 0 0 0 0 37 24 2 0 0 0 0 38 26 1 0 0 0 0 39 33 1 0 0 0 0 40 35 1 0 0 0 0 41 34 1 0 0 0 0 42 40 2 0 0 0 0 43 41 2 0 0 0 0 9 7 1 0 0 0 0 28 21 2 0 0 0 0 42 37 1 0 0 0 0 11 20 1 0 0 0 0 32 16 1 0 0 0 0 8 10 2 0 0 0 0 25 27 1 0 0 0 0 36 43 1 0 0 0 0 M CHG 2 1 1 23 -1 M END > (S1033) S1033 > (S1033) 1-ethyl-2-{[7-{[1-ethylnaphtho[1,2-d][1,3]thiazol-2(1H)-ylidene]methyl}-4,4a,5,6-tetrahydro-2(3H)-naphthalenylidene]methyl}naphtho[1,2-d][1,3]thiazol-1-ium iodide > (S1033) 151567-53-2 > (S1033) 230-232 ?C > (S1033) 778.0 > (S1033) HC; DY > (S1033) Naphtho[1,2-d]thiazolium, 1-ethyl-2-[[7-[(1-ethylnaphtho[1,2-d]thiazol-2(1H)-ylidene)methyl]-4,4a,5,6-tetrahydro-2(3H)-naphthalenylidene]methyl]-, iodide (9CI) > (S1033) true $$$$ -ISIS- 11270914432D 47 52 0 0 0 0 0 0 0 0999 V2000 1.3792 -4.1292 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.8125 -3.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 -3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8792 -7.0500 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 8.5292 -4.1042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.9917 -2.8875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 -2.9125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8000 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1417 -3.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -3.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1042 -4.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6667 -4.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -4.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3792 -3.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 -3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0542 -7.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2750 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9167 -7.8792 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0458 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7167 -7.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8417 -6.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9667 -3.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -2.8792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2917 -4.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -7.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -6.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6667 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2000 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0833 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3792 -2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6292 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5333 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4375 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -7.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 -6.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6958 -1.5875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.5750 -1.5375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -7.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -7.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 -5.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3875 -5.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 13 2 0 0 0 0 3 1 2 0 0 0 0 5 2 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 1 1 0 0 0 0 9 8 2 0 0 0 0 10 6 1 0 0 0 0 11 5 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 3 1 0 0 0 0 15 12 1 0 0 0 0 16 18 1 0 0 0 0 17 15 2 0 0 0 0 18 14 2 0 0 0 0 19 4 1 0 0 0 0 20 9 1 0 0 0 0 21 10 1 0 0 0 0 22 4 1 0 0 0 0 23 8 1 0 0 0 0 24 4 2 0 0 0 0 25 4 2 0 0 0 0 26 11 1 0 0 0 0 27 32 1 0 0 0 0 28 1 1 0 0 0 0 29 19 1 0 0 0 0 30 19 2 0 0 0 0 31 27 1 0 0 0 0 32 36 1 0 0 0 0 33 38 1 0 0 0 0 34 21 2 0 0 0 0 35 31 1 0 0 0 0 36 18 1 0 0 0 0 37 5 1 0 0 0 0 38 23 2 0 0 0 0 39 26 2 0 0 0 0 40 29 2 0 0 0 0 41 30 1 0 0 0 0 42 33 1 0 0 0 0 43 34 1 0 0 0 0 44 41 2 0 0 0 0 45 44 1 0 0 0 0 46 28 1 0 0 0 0 47 37 1 0 0 0 0 9 7 1 0 0 0 0 33 20 2 0 0 0 0 12 27 1 0 0 0 0 35 17 1 0 0 0 0 11 10 2 0 0 0 0 34 39 1 0 0 0 0 40 44 1 0 0 0 0 M CHG 2 1 1 22 -1 M END > (S1053) S1053 > (S1053) 6-chloro-2-{[7-{[6-chloro-3-ethyl-1,3-benzothiazol-2(3H)-ylidene]methyl}-4,4a,5,6-tetrahydro-2(3H)-naphthalenylidene]methyl}-3-ethyl-1,3-benzothiazol-3-ium 4-methylbenzenesulfonate > (S1053) none > (S1053) 237-238 ?C > (S1053) 756.0 > (S1053) HC; DY > (S1053) true $$$$ -ISIS- 11270914432D 34 37 0 0 0 0 0 0 0 0999 V2000 1.2042 -4.1917 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.6875 -3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 -3.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4000 -4.3750 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.8667 -3.1500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -3.0500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 -3.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0167 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8125 -3.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6875 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9667 -4.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5250 -4.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 -4.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2542 -3.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -3.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 -5.2500 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 1.0250 -5.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 -3.0750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.4792 -5.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 -5.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5167 -5.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8375 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1875 -2.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8000 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 -5.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8042 -5.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3250 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 -2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 12 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 15 2 0 0 0 0 10 7 2 0 0 0 0 11 5 1 0 0 0 0 12 16 1 0 0 0 0 13 3 1 0 0 0 0 14 9 1 0 0 0 0 15 17 1 0 0 0 0 16 14 2 0 0 0 0 17 13 2 0 0 0 0 19 1 1 0 0 0 0 20 9 1 0 0 0 0 21 4 1 0 0 0 0 22 7 1 0 0 0 0 23 15 1 0 0 0 0 24 28 1 0 0 0 0 25 8 1 0 0 0 0 26 11 1 0 0 0 0 27 10 1 0 0 0 0 28 23 1 0 0 0 0 29 19 1 0 0 0 0 30 21 1 0 0 0 0 31 25 2 0 0 0 0 32 22 2 0 0 0 0 33 26 2 0 0 0 0 34 32 1 0 0 0 0 10 6 1 0 0 0 0 34 27 2 0 0 0 0 14 24 1 0 0 0 0 8 11 2 0 0 0 0 33 31 1 0 0 0 0 M CHG 2 1 1 18 -1 M END > (S1063) S1063 > (S1063) 2-[(E)-2-(2-chloro-3-{(E)-2-[3-ethyl-1,3-benzothiazol-2(3H)-ylidene]ethylidene}-1-cyclohexen-1-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium iodide > (S1063) 65303-15-3 > (S1063) 255-256 ?C > (S1063) 797.0 > (S1063) HC; DY > (S1063) Benzothiazolium, 2-[2-[2-chloro-3-[(3-ethyl-2(3H)-benzothiazolylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-3-ethyl-, iodide (9CI) > (S1063) true $$$$ -ISIS- 11270914432D 36 39 0 0 0 0 0 0 0 0999 V2000 1.5292 -3.7292 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.6875 -3.7292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.9667 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4000 -3.3167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8167 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 -3.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 -3.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2542 -3.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5417 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9667 -2.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 -3.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6792 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4000 -2.4917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.1125 -3.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 -2.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 -4.7042 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 10.1125 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8250 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8250 -2.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 -2.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 -2.5042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -4.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6875 -4.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 -4.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 -4.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 -3.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 -4.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 -4.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3917 -4.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6083 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6083 -2.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 10 2 0 0 0 0 4 7 2 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 13 1 0 0 0 0 8 4 1 0 0 0 0 9 1 2 0 0 0 0 10 11 1 0 0 0 0 11 8 2 0 0 0 0 12 3 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 15 12 2 0 0 0 0 16 15 1 0 0 0 0 17 5 1 0 0 0 0 18 6 1 0 0 0 0 20 16 1 0 0 0 0 21 17 2 0 0 0 0 22 20 2 0 0 0 0 23 9 1 0 0 0 0 24 23 2 0 0 0 0 25 4 1 0 0 0 0 26 1 1 0 0 0 0 27 2 1 0 0 0 0 28 7 1 0 0 0 0 29 31 1 0 0 0 0 30 6 2 0 0 0 0 31 28 1 0 0 0 0 32 18 2 0 0 0 0 33 26 1 0 0 0 0 34 27 1 0 0 0 0 35 30 1 0 0 0 0 36 35 2 0 0 0 0 18 24 1 0 0 0 0 36 32 1 0 0 0 0 29 8 1 0 0 0 0 5 16 1 0 0 0 0 22 21 1 0 0 0 0 M CHG 2 1 1 19 -1 M END > (S1069) S1069 > (S1069) 2-[(E)-2-(2-chloro-3-{(E)-2-[1-ethyl-4a,8a-dihydro-2(1H)-quinolinylidene]ethylidene}-1-cyclohexen-1-yl)ethenyl]-1-ethylquinolinium iodide > (S1069) none > (S1069) 254-255 ?C > (S1069) 847.0 > (S1069) HC; DY > (S1069) true $$$$ -ISIS- 11270914432D 46 50 0 0 0 0 0 0 0 0999 V2000 1.4250 -3.6625 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.9042 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 -3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 -6.6125 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 8.6167 -3.8042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.8792 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0792 -2.5792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 -2.5167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.2375 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9042 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 -3.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1917 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -3.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -3.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7500 -3.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4750 -3.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 -6.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0542 -3.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -5.7875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.4417 -6.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 -7.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3917 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8875 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 -4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4917 -5.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 -7.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 -2.5250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5417 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7042 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2083 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3167 -5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3375 -7.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3667 -2.7750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1833 -2.3167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 -6.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 -4.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 -4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 -5.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5667 -6.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -5.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0375 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 13 2 0 0 0 0 3 1 2 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 3 1 0 0 0 0 9 5 1 0 0 0 0 10 6 2 0 0 0 0 11 7 1 0 0 0 0 12 15 2 0 0 0 0 13 17 1 0 0 0 0 14 3 1 0 0 0 0 15 18 1 0 0 0 0 16 12 1 0 0 0 0 17 16 2 0 0 0 0 18 14 2 0 0 0 0 19 4 1 0 0 0 0 20 6 1 0 0 0 0 21 9 1 0 0 0 0 22 4 1 0 0 0 0 23 4 2 0 0 0 0 24 4 2 0 0 0 0 25 11 1 0 0 0 0 26 10 1 0 0 0 0 27 1 1 0 0 0 0 28 19 1 0 0 0 0 29 19 2 0 0 0 0 30 12 1 0 0 0 0 31 20 2 0 0 0 0 32 21 2 0 0 0 0 33 5 1 0 0 0 0 34 31 1 0 0 0 0 35 25 2 0 0 0 0 36 28 2 0 0 0 0 37 29 1 0 0 0 0 38 32 1 0 0 0 0 39 31 1 0 0 0 0 40 37 2 0 0 0 0 41 43 1 0 0 0 0 42 15 1 0 0 0 0 43 42 1 0 0 0 0 44 40 1 0 0 0 0 45 27 1 0 0 0 0 46 33 1 0 0 0 0 10 8 1 0 0 0 0 34 26 2 0 0 0 0 41 16 1 0 0 0 0 9 11 2 0 0 0 0 35 32 1 0 0 0 0 36 40 1 0 0 0 0 M CHG 2 1 1 22 -1 M END > (S1070) S1070 > (S1070) 5-chloro-2-[(E)-2-(2-chloro-3-{(E)-2-[5-chloro-3-ethyl-1,3-benzothiazol-2(3H)-ylidene]ethylidene}-1-cyclohexen-1-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium 4-methylbenzenesulfonate > (S1070) none > (S1070) 218-219 ?C > (S1070) 817.0 > (S1070) HC; DY > (S1070) true $$$$ -ISIS- 11270914432D 42 45 0 0 0 0 0 0 0 0999 V2000 2.1875 -4.6375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.6500 -4.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3542 -4.7417 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 9.9750 -4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8292 -3.5167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 -3.4750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6417 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7875 -4.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -4.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9292 -4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 -4.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1167 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5042 -4.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -4.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2250 -4.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -4.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2792 -3.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9417 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 -5.6875 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 2.0250 -5.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8000 -3.4792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.4292 -2.1917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 -1.8792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.4417 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 -3.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1125 -3.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -5.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 -5.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 -5.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1000 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 -1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6000 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 -5.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7750 -6.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 14 2 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 5 1 0 0 0 0 7 2 1 0 0 0 0 8 3 1 0 0 0 0 9 4 2 0 0 0 0 10 7 1 0 0 0 0 11 4 1 0 0 0 0 12 6 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 15 3 1 0 0 0 0 16 9 1 0 0 0 0 17 10 1 0 0 0 0 18 13 1 0 0 0 0 19 21 1 0 0 0 0 20 18 2 0 0 0 0 21 15 2 0 0 0 0 22 12 2 0 0 0 0 23 11 2 0 0 0 0 24 17 2 0 0 0 0 25 23 1 0 0 0 0 27 1 1 0 0 0 0 28 13 1 0 0 0 0 29 24 1 0 0 0 0 30 25 1 0 0 0 0 31 5 1 0 0 0 0 32 23 1 0 0 0 0 33 22 1 0 0 0 0 34 36 1 0 0 0 0 35 19 1 0 0 0 0 36 35 1 0 0 0 0 37 29 1 0 0 0 0 38 30 1 0 0 0 0 39 33 1 0 0 0 0 40 32 1 0 0 0 0 41 27 1 0 0 0 0 42 31 1 0 0 0 0 9 8 1 0 0 0 0 25 16 2 0 0 0 0 34 18 1 0 0 0 0 6 10 2 0 0 0 0 24 22 1 0 0 0 0 M CHG 2 1 1 26 -1 M END > (S1071) S1071 > (S1071) 2-[(E)-2-(2-chloro-3-{(E)-2-[3-ethyl-5-methoxy-6-(methylsulfanyl)-1,3-benzothiazol-2(3H)-ylidene]ethylidene}-1-cyclohexen-1-yl)ethenyl]-3-ethyl-5-methoxy-6-(methylsulfanyl)-1,3-benzothiazol-3-ium chlo ride > (S1071) none > (S1071) 255 ?C > (S1071) 848.0 > (S1071) HC; DY > (S1071) true $$$$ -ISIS- 07201111452D 37 40 0 0 0 0 0 0 0 0999 V2000 5.2167 -5.1542 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.6250 -4.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 -4.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2417 -5.3750 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 11.9542 -4.0667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7125 -3.9250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7500 -4.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9542 -4.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 -3.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7667 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8417 -5.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4250 -4.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0917 -4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2042 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3375 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2000 -5.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3750 -5.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -5.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7292 -3.5167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.1667 -6.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7417 -5.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3750 -3.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -6.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4167 -6.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -4.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3500 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1667 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5167 -6.6417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.2292 -6.2292 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.8042 -7.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9292 -7.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1042 -5.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 14 2 0 0 0 0 9 4 1 0 0 0 0 10 7 2 0 0 0 0 11 5 1 0 0 0 0 12 16 1 0 0 0 0 13 8 1 0 0 0 0 14 17 1 0 0 0 0 15 3 1 0 0 0 0 16 13 2 0 0 0 0 17 15 2 0 0 0 0 18 19 1 0 0 0 0 19 14 1 0 0 0 0 20 1 1 0 0 0 0 21 8 1 0 0 0 0 22 4 1 0 0 0 0 23 7 1 0 0 0 0 24 9 1 0 0 0 0 25 11 1 0 0 0 0 26 10 1 0 0 0 0 27 20 1 0 0 0 0 28 22 1 0 0 0 0 29 23 2 0 0 0 0 30 24 2 0 0 0 0 31 29 1 0 0 0 0 32 25 2 0 0 0 0 6 10 1 0 0 0 0 26 31 2 0 0 0 0 18 13 1 0 0 0 0 11 9 2 0 0 0 0 30 32 1 0 0 0 0 2 12 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 34 33 1 0 0 0 0 35 33 2 0 0 0 0 36 33 2 0 0 0 0 37 33 2 0 0 0 0 M CHG 2 1 1 34 -1 M END > (S1073) S1073 > (S1073) 2-[(E)-2-(2-chloro-3-{(E)-2-[3-ethyl-1,3-benzothiazol-2(3H)-ylidene]ethylidene}-1-cyclopenten-1-yl)ethenyl]-3-ethyl-1,3-benzothiazol-3-ium perchlorate > (S1073) 69415-16-3 > (S1073) DY > (S1073) true $$$$ -ISIS- 11270914432D 34 37 0 0 0 0 0 0 0 0999 V2000 0.6875 -5.4167 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.9750 -4.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2917 -5.3250 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.8417 -4.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2750 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6875 -4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5500 -4.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -4.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6875 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5792 -5.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1167 -4.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4125 -4.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8667 -5.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 -4.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 -4.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -4.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 -4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 -5.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -6.1250 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 2.1042 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 -5.4000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 -5.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0208 -5.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6792 -3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 -3.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9792 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5292 -3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 -4.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2375 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9625 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6875 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 8 2 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 5 7 2 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 14 1 0 0 0 0 9 2 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 12 9 2 0 0 0 0 13 4 1 0 0 0 0 14 16 2 0 0 0 0 15 6 2 0 0 0 0 16 17 1 0 0 0 0 17 20 2 0 0 0 0 18 1 2 0 0 0 0 20 18 1 0 0 0 0 21 2 1 0 0 0 0 22 1 1 0 0 0 0 23 3 1 0 0 0 0 24 30 1 0 0 0 0 25 8 1 0 0 0 0 26 5 1 0 0 0 0 27 7 1 0 0 0 0 28 6 1 0 0 0 0 29 15 1 0 0 0 0 30 25 1 0 0 0 0 31 27 2 0 0 0 0 32 31 1 0 0 0 0 33 28 2 0 0 0 0 34 33 1 0 0 0 0 17 15 1 0 0 0 0 34 29 2 0 0 0 0 24 9 1 0 0 0 0 3 5 1 0 0 0 0 32 26 2 0 0 0 0 M CHG 2 1 1 19 -1 M END > (S1080) S1080 > (S1080) 4-[(E)-2-(2-chloro-3-{(E)-2-[1-methyl-4(1H)-quinolinylidene]ethylidene}-1-cyclohexen-1-yl)ethenyl]-1-methylquinolinium iodide > (S1080) none > (S1080) 230-232 ?C > (S1080) 959.0 > (S1080) HC; DY > (S1080) true $$$$ -ISIS- 11270914432D 33 36 0 0 0 0 0 0 0 0999 V2000 0.6875 -5.4167 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.2917 -5.3250 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.8417 -4.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2750 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6875 -4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5500 -4.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5792 -5.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8667 -5.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1167 -4.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 -4.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -4.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 -4.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4125 -4.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 -4.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 -4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -4.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6875 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 -5.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -2.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 -5.6917 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 2.1042 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 -5.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6792 -3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 -3.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0208 -5.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9792 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5292 -3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 -4.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9625 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2375 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6875 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 3 9 2 0 0 0 0 4 6 2 0 0 0 0 5 1 1 0 0 0 0 6 3 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 9 13 1 0 0 0 0 10 5 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 11 2 0 0 0 0 15 21 2 0 0 0 0 16 14 1 0 0 0 0 17 12 1 0 0 0 0 18 1 2 0 0 0 0 19 24 1 0 0 0 0 21 18 1 0 0 0 0 22 1 1 0 0 0 0 23 19 1 0 0 0 0 24 16 1 0 0 0 0 25 2 1 0 0 0 0 26 4 1 0 0 0 0 27 6 1 0 0 0 0 28 5 1 0 0 0 0 29 10 1 0 0 0 0 30 31 1 0 0 0 0 31 27 2 0 0 0 0 32 33 1 0 0 0 0 33 28 2 0 0 0 0 10 15 1 0 0 0 0 32 29 2 0 0 0 0 23 17 1 0 0 0 0 2 4 1 0 0 0 0 30 26 2 0 0 0 0 M CHG 2 1 1 20 -1 M END > (S1081) S1081 > (S1081) 1-methyl-4-{(E)-2-[5-{(Z)-2-[1-methyl-4(1H)-quinolinylidene]ethylidene}-2H-pyran-3(6H)-yl]ethenyl}quinolinium iodide > (S1081) none > (S1081) 948.0 > (S1081) HC; DY > (S1081) true $$$$ -ISIS- 11270914432D 35 38 0 0 0 0 0 0 0 0999 V2000 1.4750 -3.1417 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.9292 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7042 -3.1125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.9292 -2.0292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1292 -1.9875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9167 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2000 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7167 -1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2167 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5042 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6500 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -3.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -4.5292 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 1.3042 -3.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9542 -3.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0792 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1042 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 -2.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0167 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0542 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -4.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0625 -4.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8792 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3625 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 11 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 7 2 0 0 0 0 10 5 1 0 0 0 0 11 13 1 0 0 0 0 12 3 1 0 0 0 0 13 17 2 0 0 0 0 14 12 2 0 0 0 0 15 16 2 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 19 1 1 0 0 0 0 20 4 1 0 0 0 0 21 5 1 0 0 0 0 22 5 1 0 0 0 0 23 6 1 0 0 0 0 24 6 1 0 0 0 0 25 7 1 0 0 0 0 26 8 1 0 0 0 0 27 9 1 0 0 0 0 28 10 1 0 0 0 0 29 31 1 0 0 0 0 30 16 1 0 0 0 0 31 30 1 0 0 0 0 32 28 2 0 0 0 0 33 34 1 0 0 0 0 34 25 2 0 0 0 0 35 26 2 0 0 0 0 6 9 1 0 0 0 0 27 33 2 0 0 0 0 29 17 1 0 0 0 0 10 8 2 0 0 0 0 35 32 1 0 0 0 0 M CHG 2 1 1 18 -1 M END > (S1083) S1083 > (S1083) 1,3,3-trimethyl-2-((E)-2-{3-[(E)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl}ethenyl)-3H-indolium iodide > (S1083) 140648-15-3 > (S1083) 746.0 > (S1083) HC; DY > (S1083) 3H-Indolium, 2-[2-[3-[(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-1,3,3-trimethyl-, iodide (9CI) > (S1083) true $$$$ -ISIS- 11270914432D 50 54 0 0 0 0 0 0 0 0999 V2000 5.7417 -4.4750 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.8042 -4.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8292 -6.6125 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 11.4917 -4.7167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.2125 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0000 -3.4792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.1292 -4.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4417 -3.3417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6292 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8167 -3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0667 -4.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3792 -3.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9417 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2125 -4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3625 -4.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9292 -4.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3250 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6375 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -3.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4542 -3.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1417 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1250 -7.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2417 -7.3250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.5417 -6.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4250 -5.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9542 -3.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3792 -3.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5750 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1250 -7.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4042 -6.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -1.6667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.6625 -2.2292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6792 -2.9792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.5500 -5.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -3.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2750 -3.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4042 -8.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -7.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -7.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3542 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7000 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 -8.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7750 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 -2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 -5.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8667 -5.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 12 2 0 0 0 0 3 1 2 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 5 1 0 0 0 0 9 3 1 0 0 0 0 10 6 2 0 0 0 0 11 7 1 0 0 0 0 12 16 1 0 0 0 0 13 6 1 0 0 0 0 14 8 1 0 0 0 0 15 3 1 0 0 0 0 16 20 2 0 0 0 0 17 15 2 0 0 0 0 18 11 1 0 0 0 0 19 10 1 0 0 0 0 20 17 1 0 0 0 0 21 13 2 0 0 0 0 22 14 2 0 0 0 0 23 21 1 0 0 0 0 24 18 2 0 0 0 0 25 4 1 0 0 0 0 26 4 1 0 0 0 0 27 4 2 0 0 0 0 28 4 2 0 0 0 0 29 17 1 0 0 0 0 30 36 1 0 0 0 0 31 1 1 0 0 0 0 32 25 1 0 0 0 0 33 25 2 0 0 0 0 34 23 1 0 0 0 0 35 24 1 0 0 0 0 36 29 1 0 0 0 0 37 5 1 0 0 0 0 38 21 1 0 0 0 0 39 22 1 0 0 0 0 40 32 2 0 0 0 0 41 33 1 0 0 0 0 42 41 2 0 0 0 0 43 35 1 0 0 0 0 44 34 1 0 0 0 0 45 36 1 0 0 0 0 46 42 1 0 0 0 0 47 39 1 0 0 0 0 48 38 1 0 0 0 0 49 31 1 0 0 0 0 50 37 1 0 0 0 0 10 9 1 0 0 0 0 23 19 2 0 0 0 0 30 16 1 0 0 0 0 8 11 2 0 0 0 0 24 22 1 0 0 0 0 40 42 1 0 0 0 0 M CHG 2 1 1 26 -1 M END > (S1089) S1089 > (S1089) 3-ethyl-2-[(3-{[3-ethyl-5-methoxy-6-(methylsulfanyl)-1,3-benzothiazol-2(3H)-ylidene]methyl}-5-methyl-2-cyclohexen-1-ylidene)methyl]-5-methoxy-6-(methylsulfanyl)-1,3-benzothiazol-3-ium 4-methylbenzenes ulfonate > (S1089) none > (S1089) 688.0 > (S1089) HC; DY > (S1089) true $$$$ -ISIS- 11270914432D 39 42 0 0 0 0 0 0 0 0999 V2000 1.4375 -3.4042 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.8417 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5542 -3.6792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.7000 -5.6042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0167 -2.4667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9875 -2.1917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8292 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1667 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 -2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8375 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0542 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -3.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 -2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6542 -3.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3250 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4417 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 -5.1917 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9917 -6.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 -4.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -6.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3917 -3.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 -3.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 -4.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -1.8875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6375 -4.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0875 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2000 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9792 -3.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6875 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3167 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4667 -2.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1375 -1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 -1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 12 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 1 1 0 0 0 0 9 4 1 0 0 0 0 10 8 2 0 0 0 0 11 6 1 0 0 0 0 12 17 1 0 0 0 0 13 3 1 0 0 0 0 14 16 2 0 0 0 0 15 14 1 0 0 0 0 16 18 1 0 0 0 0 17 15 2 0 0 0 0 18 13 2 0 0 0 0 19 5 1 0 0 0 0 20 5 2 0 0 0 0 21 5 2 0 0 0 0 22 5 2 0 0 0 0 23 24 1 0 0 0 0 24 16 1 0 0 0 0 25 1 1 0 0 0 0 26 14 1 0 0 0 0 27 4 1 0 0 0 0 28 6 1 0 0 0 0 29 6 1 0 0 0 0 30 7 1 0 0 0 0 31 7 1 0 0 0 0 32 8 1 0 0 0 0 33 9 1 0 0 0 0 34 10 1 0 0 0 0 35 11 1 0 0 0 0 36 32 2 0 0 0 0 37 33 2 0 0 0 0 38 35 2 0 0 0 0 39 36 1 0 0 0 0 7 10 1 0 0 0 0 34 39 2 0 0 0 0 23 15 1 0 0 0 0 11 9 2 0 0 0 0 37 38 1 0 0 0 0 M CHG 2 1 1 19 -1 M END > (S1093) S1093 > (S1093) 2-((E)-2-{2-chloro-3-[(E)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethylidene]-1-cyclopenten-1-yl}ethenyl)-1,3,3-trimethyl-3H-indolium perchlorate > (S1093) 69415-30-1 > (S1093) 217 ?C > (S1093) 800.0 > (S1093) HC; DY > (S1093) 3H-Indolium, 2-[2-[2-chloro-3-[(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)ethylidene]-1-cyclopenten-1-yl]ethenyl]-1,3,3-trimethyl-, perchlorate (9CI) > (S1093) true $$$$ -ISIS- 11270914432D 34 38 0 0 0 0 0 0 0 0999 V2000 2.1667 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8625 -3.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 -3.5667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.5750 -3.8167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.0000 -2.3417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.0375 -2.6000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8417 -3.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1917 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8542 -2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0792 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -3.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6792 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 -3.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4667 -3.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -2.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 -4.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6542 -4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2167 -2.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 -1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1000 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0042 -3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 -3.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3375 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 -1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4792 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1542 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1333 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 11 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 6 1 0 0 0 0 10 5 1 0 0 0 0 11 17 1 0 0 0 0 12 1 2 0 0 0 0 13 15 1 0 0 0 0 14 13 1 0 0 0 0 15 16 2 0 0 0 0 16 12 1 0 0 0 0 17 14 2 0 0 0 0 18 13 2 0 0 0 0 19 15 1 0 0 0 0 20 19 1 0 0 0 0 21 3 1 0 0 0 0 22 4 1 0 0 0 0 23 6 1 0 0 0 0 24 5 1 0 0 0 0 25 5 1 0 0 0 0 26 6 1 0 0 0 0 27 8 1 0 0 0 0 28 7 1 0 0 0 0 29 9 1 0 0 0 0 30 10 1 0 0 0 0 31 27 2 0 0 0 0 32 29 2 0 0 0 0 33 28 2 0 0 0 0 34 30 2 0 0 0 0 7 10 2 0 0 0 0 33 34 1 0 0 0 0 14 20 1 0 0 0 0 8 9 2 0 0 0 0 32 31 1 0 0 0 0 M END > (S1099) S1099 > (S1099) 2,5-bis[(E)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethylidene]cyclopentanone > (S1099) 27713-85-5 > (S1099) 242-243; š262-263 œC (ref 1) > (S1099) 562.0 > (S1099) HC; DY > (S1099) Cyclopentanone, 2,5-bis[2-(1,3,3-trimethyl-2-indolinylidene)ethylidene]- (8CI); 2,5-Bis[2-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)ethylidene]-cyclopentanone; Cyclopentanone, 2,5-bis[(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)ethylidene]- (9CI) > (S1099) true $$$$ -ISIS- 11270914432D 35 39 0 0 0 0 0 0 0 0999 V2000 7.8875 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3875 -4.2792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.6292 -4.3667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.9667 -3.2167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1667 -3.2000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9042 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1875 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7792 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3875 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1667 -4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -4.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4542 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 -4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 -4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 -3.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7875 -5.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 -5.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1625 -3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9292 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0167 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1875 -2.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 -5.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 -5.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 -5.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4292 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0167 -2.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 12 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 11 1 2 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 15 11 1 0 0 0 0 16 13 1 0 0 0 0 17 15 2 0 0 0 0 18 13 2 0 0 0 0 19 4 1 0 0 0 0 20 3 1 0 0 0 0 21 6 1 0 0 0 0 22 5 1 0 0 0 0 23 5 1 0 0 0 0 24 6 1 0 0 0 0 25 7 1 0 0 0 0 26 8 1 0 0 0 0 27 9 1 0 0 0 0 28 10 1 0 0 0 0 29 31 1 0 0 0 0 30 17 1 0 0 0 0 31 30 1 0 0 0 0 32 26 2 0 0 0 0 33 28 2 0 0 0 0 34 25 2 0 0 0 0 35 27 2 0 0 0 0 8 9 2 0 0 0 0 35 32 1 0 0 0 0 29 16 1 0 0 0 0 7 10 2 0 0 0 0 34 33 1 0 0 0 0 M END > (S1100) S1100 > (S1100) 2,6-bis[(E)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethylidene]cyclohexanone > (S1100) 53115-04-1 > (S1100) 269-271 œC (ref 1) > (S1100) 521.0 > (S1100) HC; DY > (S1100) Cyclohexanone, 2,6-bis[(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)ethylidene]- (9CI) > (S1100) true $$$$ -ISIS- 11270914432D 24 27 0 0 0 0 0 0 0 0999 V2000 3.3125 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -4.3125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.0667 -3.0542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9875 -3.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2375 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1125 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 -4.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8292 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7167 -3.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6500 -4.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8375 -4.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0250 -2.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 -5.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6125 -3.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2542 -5.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 -3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2167 -3.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0417 -4.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 10 2 0 0 0 0 6 3 1 0 0 0 0 7 5 1 0 0 0 0 8 1 2 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 12 1 0 0 0 0 12 5 1 0 0 0 0 13 7 2 0 0 0 0 14 2 1 0 0 0 0 15 3 1 0 0 0 0 16 3 1 0 0 0 0 17 4 1 0 0 0 0 18 6 1 0 0 0 0 19 9 1 0 0 0 0 20 11 1 0 0 0 0 21 17 2 0 0 0 0 22 18 2 0 0 0 0 23 19 2 0 0 0 0 24 20 2 0 0 0 0 4 6 2 0 0 0 0 21 22 1 0 0 0 0 11 9 2 0 0 0 0 23 24 1 0 0 0 0 M END > (S1102) S1102 > (S1102) (2E)-2-[(2E)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethylidene]indan-1-one > (S1102) 53704-23-7 > (S1102) 179-180 ?C > (S1102) HC; DY > (S1102) 1H-Inden-1-one, 2-[(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)ethylidene]-2,3-dihydro- (9CI) > (S1102) true $$$$ -ISIS- 11270914432D 25 28 0 0 0 0 0 0 0 0999 V2000 3.6792 -5.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 -6.3000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.4167 -5.0250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3417 -5.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 -5.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 -5.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3792 -4.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8375 -5.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1917 -5.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 -5.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4542 -5.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1125 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1042 -6.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9042 -6.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 -7.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 -4.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 -5.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -4.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7417 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2625 -6.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 -4.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 -5.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5375 -4.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8042 -5.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 7 1 0 0 0 0 10 6 1 0 0 0 0 11 14 1 0 0 0 0 12 7 2 0 0 0 0 13 8 1 0 0 0 0 14 13 1 0 0 0 0 15 2 1 0 0 0 0 16 3 1 0 0 0 0 17 3 1 0 0 0 0 18 4 1 0 0 0 0 19 5 1 0 0 0 0 20 9 1 0 0 0 0 21 11 1 0 0 0 0 22 19 2 0 0 0 0 23 18 2 0 0 0 0 24 20 2 0 0 0 0 25 21 2 0 0 0 0 4 5 2 0 0 0 0 23 22 1 0 0 0 0 11 9 2 0 0 0 0 25 24 1 0 0 0 0 M END > (S1103) S1103 > (S1103) (2E)-2-[(2E)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethylidene]-3,4-dihydronaphthalen-1(2H)-one > (S1103) 53704-25-9 > (S1103) 206-207 ?C > (S1103) HC; DY > (S1103) 1(2H)-Naphthalenone, 2-[(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)ethylidene]-3,4-dihydro- (9CI) > (S1103) true $$$$ -ISIS- 11270914432D 38 43 0 0 0 0 0 0 0 0999 V2000 6.0000 -4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6792 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3917 -5.4000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 12.4000 -4.9542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.1667 -4.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4917 -4.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8292 -4.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6625 -4.0917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.8292 -3.7417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6792 -4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0042 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2500 -5.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4250 -5.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6542 -3.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -4.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8958 -4.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8042 -5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3542 -4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2792 -4.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8500 -3.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4792 -6.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4917 -5.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0292 -3.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4875 -4.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4292 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1292 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8250 -4.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -5.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6750 -6.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0167 -6.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1292 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -3.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4375 -6.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2625 -6.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2917 -3.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9542 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 16 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 18 2 0 0 0 0 6 7 1 0 0 0 0 7 5 1 0 0 0 0 8 1 1 0 0 0 0 9 2 1 0 0 0 0 10 3 1 0 0 0 0 11 4 1 0 0 0 0 12 13 2 0 0 0 0 13 5 1 0 0 0 0 14 9 1 0 0 0 0 15 8 1 0 0 0 0 16 19 1 0 0 0 0 17 1 2 0 0 0 0 18 17 1 0 0 0 0 19 6 2 0 0 0 0 20 7 2 0 0 0 0 21 3 1 0 0 0 0 22 4 1 0 0 0 0 23 9 1 0 0 0 0 24 8 1 0 0 0 0 25 8 1 0 0 0 0 26 9 1 0 0 0 0 27 11 1 0 0 0 0 28 10 1 0 0 0 0 29 12 1 0 0 0 0 30 13 1 0 0 0 0 31 14 1 0 0 0 0 32 15 1 0 0 0 0 33 28 2 0 0 0 0 34 32 2 0 0 0 0 35 30 2 0 0 0 0 36 35 1 0 0 0 0 37 27 2 0 0 0 0 38 31 2 0 0 0 0 10 15 2 0 0 0 0 33 34 1 0 0 0 0 6 12 1 0 0 0 0 29 36 2 0 0 0 0 11 14 2 0 0 0 0 38 37 1 0 0 0 0 M END > (S1104) S1104 > (S1104) 1,3-bis[(E)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethylidene]-1,3-dihydro-2H-inden-2-one > (S1104) 53115-05-2 > (S1104) 232-233, 210-235 œC(Ref. 2) > (S1104) HC; DY > (S1104) 2H-Inden-2-one, 1,3-bis[(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)ethylidene]-1,3-dihydro- (9CI) > (S1104) true $$$$ -ISIS- 11270914432D 32 35 0 0 0 0 0 0 0 0999 V2000 1.9667 -5.7292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 9.2250 -5.6250 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.4375 -5.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 -5.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -4.5667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.4292 -4.5500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4125 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7042 -4.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2250 -4.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7250 -5.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -5.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 -5.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0042 -5.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2917 -5.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 -5.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5667 -5.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5667 -4.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -6.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4917 -6.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7125 -3.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6167 -4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 -5.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5167 -4.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5542 -3.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 -4.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8667 -4.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3792 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 11 2 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 6 1 0 0 0 0 10 7 2 0 0 0 0 11 14 1 0 0 0 0 12 4 2 0 0 0 0 13 12 1 0 0 0 0 14 15 2 0 0 0 0 15 17 1 0 0 0 0 16 13 2 0 0 0 0 17 16 1 0 0 0 0 18 17 2 0 0 0 0 19 1 1 0 0 0 0 20 2 1 0 0 0 0 21 6 1 0 0 0 0 22 6 1 0 0 0 0 23 5 1 0 0 0 0 24 5 1 0 0 0 0 25 7 1 0 0 0 0 26 8 1 0 0 0 0 27 10 1 0 0 0 0 28 9 1 0 0 0 0 29 25 2 0 0 0 0 30 26 2 0 0 0 0 31 28 2 0 0 0 0 32 29 1 0 0 0 0 10 5 1 0 0 0 0 32 27 2 0 0 0 0 8 9 2 0 0 0 0 31 30 1 0 0 0 0 M END > (S1105) S1105 > (S1105) (2E,5E)-1,7-bis(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-2,5-heptadien-4-one > (S1105) 53115-03-0 > (S1105) 193-194, 265-267 œC (Ref 2) > (S1105) 520.0 > (S1105) HC; DY > (S1105) 2,5-Heptadien-4-one, 1,7-bis(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)- (9CI) > (S1105) true $$$$ -ISIS- 11270914432D 23 25 0 0 0 0 0 0 0 0999 V2000 6.6042 -4.0917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.2375 -3.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 -3.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0875 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6792 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0500 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6417 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0167 -3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4167 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9042 -2.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8292 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7667 -4.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 -4.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9667 -4.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4542 -2.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5417 -5.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -4.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7500 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2292 -3.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3792 -3.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 6 1 0 0 0 0 6 3 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 2 2 0 0 0 0 10 8 2 0 0 0 0 11 7 2 0 0 0 0 12 7 1 0 0 0 0 13 1 1 0 0 0 0 14 3 1 0 0 0 0 15 6 1 0 0 0 0 16 12 2 0 0 0 0 17 12 1 0 0 0 0 18 13 1 0 0 0 0 19 14 2 0 0 0 0 20 19 1 0 0 0 0 21 16 1 0 0 0 0 22 17 2 0 0 0 0 23 22 1 0 0 0 0 5 4 2 0 0 0 0 20 15 2 0 0 0 0 23 21 2 0 0 0 0 M END > (S1106) S1106 > (S1106) (2E,4E)-4-(1-ethylquinolin-2(1H)-ylidene)-1-phenylbut-2-en-1-one > (S1106) 53704-24-8 > (S1106) 156-157 ?C > (S1106) HC; DY > (S1106) 2-Buten-1-one, 4-(1-ethyl-2(1H)-quinolinylidene)-1-phenyl- (9CI) > (S1106) true $$$$ -ISIS- 11270914432D 25 28 0 0 0 0 0 0 0 0999 V2000 7.2667 -4.5625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 10.8417 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9792 -4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5542 -4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1250 -4.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5542 -4.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7000 -4.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4042 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9792 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2667 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5542 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5542 -5.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8417 -3.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1250 -5.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8333 -5.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2667 -5.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8417 -4.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2667 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8417 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2667 -5.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9750 -5.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1292 -4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9792 -4.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9792 -5.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1292 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 8 2 0 0 0 0 6 2 1 0 0 0 0 7 3 2 0 0 0 0 8 7 1 0 0 0 0 9 3 1 0 0 0 0 10 11 1 0 0 0 0 11 4 2 0 0 0 0 12 15 1 0 0 0 0 13 2 2 0 0 0 0 14 5 1 0 0 0 0 15 14 1 0 0 0 0 16 1 1 0 0 0 0 17 4 1 0 0 0 0 18 6 1 0 0 0 0 19 11 1 0 0 0 0 20 12 1 0 0 0 0 21 16 1 0 0 0 0 22 17 2 0 0 0 0 23 18 2 0 0 0 0 24 20 2 0 0 0 0 25 22 1 0 0 0 0 10 9 2 0 0 0 0 25 19 2 0 0 0 0 12 6 2 0 0 0 0 24 23 1 0 0 0 0 M END > (S1107) S1107 > (S1107) (2E)-2-[(2E)-2-(1-ethylquinolin-2(1H)-ylidene)ethylidene]-3,4-dihydronaphthalen-1(2H)-one > (S1107) 53704-22-6 > (S1107) 150-151 ?C > (S1107) HC; DY > (S1107) 1(2H)-Naphthalenone, 2-[(1-ethyl-2(1H)-quinolinylidene)ethylidene]-3,4-dihydro- (9CI) > (S1107) true $$$$ -ISIS- 11270914432D 34 38 0 0 0 0 0 0 0 0999 V2000 0.3750 -2.9792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.3542 -3.2167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.7417 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 -2.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1417 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 -2.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3417 -2.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9042 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6875 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3042 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -1.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 -3.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 -3.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1917 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7542 -3.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 -3.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0792 -1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8125 -4.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5417 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8083 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7042 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8958 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 10 2 0 0 0 0 4 1 1 0 0 0 0 5 8 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 12 2 0 0 0 0 9 5 1 0 0 0 0 10 13 1 0 0 0 0 11 4 2 0 0 0 0 12 11 1 0 0 0 0 13 9 2 0 0 0 0 14 3 1 0 0 0 0 15 4 1 0 0 0 0 16 19 1 0 0 0 0 17 14 2 0 0 0 0 18 17 1 0 0 0 0 19 6 2 0 0 0 0 20 5 2 0 0 0 0 21 22 1 0 0 0 0 22 8 1 0 0 0 0 23 1 1 0 0 0 0 24 2 1 0 0 0 0 25 7 1 0 0 0 0 26 6 1 0 0 0 0 27 18 1 0 0 0 0 28 19 1 0 0 0 0 29 23 1 0 0 0 0 30 24 1 0 0 0 0 31 25 2 0 0 0 0 32 26 2 0 0 0 0 33 27 2 0 0 0 0 34 32 1 0 0 0 0 16 15 2 0 0 0 0 34 28 2 0 0 0 0 9 21 1 0 0 0 0 7 18 2 0 0 0 0 33 31 1 0 0 0 0 M END > (S1108) S1108 > (S1108) 2,5-bis{(E)-2-[1-ethyl-2(1H)-quinolinylidene]ethylidene}cyclopentanone > (S1108) 53115-01-8 > (S1108) 229-230 ?C > (S1108) HC; DY > (S1108) Cyclopentanone, 2,5-bis[(1-ethyl-2(1H)-quinolinylidene)ethylidene]- (9CI) > (S1108) true $$$$ -ISIS- 11270914432D 32 36 0 0 0 0 0 0 0 0999 V2000 2.6750 -4.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3750 -4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0542 -4.8375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.0500 -5.1042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.3375 -3.7917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5875 -3.6042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.7000 -4.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -4.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4042 -3.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 -3.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6167 -4.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -4.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2000 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 -4.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9667 -4.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5542 -3.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9375 -5.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0917 -5.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1250 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5042 -4.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 -4.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9167 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8292 -6.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 -6.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 -4.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0292 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7417 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 -3.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 12 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 15 1 0 0 0 0 10 6 1 0 0 0 0 11 5 1 0 0 0 0 12 17 1 0 0 0 0 13 1 2 0 0 0 0 14 9 1 0 0 0 0 15 16 2 0 0 0 0 16 13 1 0 0 0 0 17 14 2 0 0 0 0 18 9 2 0 0 0 0 19 15 1 0 0 0 0 20 19 1 0 0 0 0 21 3 1 0 0 0 0 22 4 1 0 0 0 0 23 7 1 0 0 0 0 24 8 1 0 0 0 0 25 11 1 0 0 0 0 26 10 1 0 0 0 0 27 21 1 0 0 0 0 28 22 1 0 0 0 0 29 24 2 0 0 0 0 30 23 2 0 0 0 0 31 26 2 0 0 0 0 32 25 2 0 0 0 0 11 8 2 0 0 0 0 29 32 1 0 0 0 0 14 20 1 0 0 0 0 7 10 2 0 0 0 0 31 30 1 0 0 0 0 M END > (S1109) S1109 > (S1109) 2,5-bis{(E)-2-[3-ethyl-1,3-benzothiazol-2(3H)-ylidene]ethylidene}cyclopentanone > (S1109) 27714-24-5 > (S1109) 227; 240-242 œC(Ref 3) > (S1109) 604.0 > (S1109) HC; DY > (S1109) Cyclopentanone, 2,5-bis[2-(3-ethyl-2-benzothiazolinylidene)ethylidene]- (8CI); 2,5-Bis[2-(3-ethyl-2-benzothiazolinylidene)ethylidene]cyclopentanone; Cyclopentanone, 2,5-bis[(3-ethyl-2(3H)-benzothiazolylidene)ethylidene]- (9CI) > (S1109) true $$$$ -ISIS- 11270914432D 33 37 0 0 0 0 0 0 0 0999 V2000 8.1667 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8917 -4.2750 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.7417 -4.3167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.2792 -3.0917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.2917 -3.1042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.4792 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 -3.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1042 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4625 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -4.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4500 -4.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 -4.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0292 -4.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7542 -3.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -3.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -3.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0292 -5.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -5.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -5.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0250 -5.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2917 -3.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3042 -3.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5417 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -5.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8917 -5.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8000 -5.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7375 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 -3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3750 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 12 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 6 1 0 0 0 0 10 5 1 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 13 1 2 0 0 0 0 14 11 1 0 0 0 0 15 16 2 0 0 0 0 16 13 1 0 0 0 0 17 14 2 0 0 0 0 18 11 2 0 0 0 0 19 3 1 0 0 0 0 20 4 1 0 0 0 0 21 27 1 0 0 0 0 22 15 1 0 0 0 0 23 7 1 0 0 0 0 24 8 1 0 0 0 0 25 10 1 0 0 0 0 26 9 1 0 0 0 0 27 22 1 0 0 0 0 28 20 1 0 0 0 0 29 19 1 0 0 0 0 30 23 2 0 0 0 0 31 24 2 0 0 0 0 32 25 2 0 0 0 0 33 26 2 0 0 0 0 7 9 2 0 0 0 0 33 30 1 0 0 0 0 21 14 1 0 0 0 0 10 8 2 0 0 0 0 31 32 1 0 0 0 0 M END > (S1110) S1110 > (S1110) 2,6-bis{(E)-2-[3-ethyl-1,3-benzothiazol-2(3H)-ylidene]ethylidene}cyclohexanone > (S1110) 53115-00-7 > (S1110) 214-215 ?C > (S1110) HC; DY > (S1110) Cyclohexanone, 2,6-bis[(3-ethyl-2(3H)-benzothiazolylidene)ethylidene]- (9CI) > (S1110) true $$$$ -ISIS- 11270914432D 22 24 0 0 0 0 0 0 0 0999 V2000 4.1167 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -4.4875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.8667 -3.2167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -3.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -4.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9250 -3.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5167 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -3.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7542 -2.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7125 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -5.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 -4.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -2.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8792 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3292 -3.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 -5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -3.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 -2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1125 -3.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6625 -4.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2750 -4.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 9 1 0 0 0 0 8 6 1 0 0 0 0 9 8 2 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 2 1 0 0 0 0 13 4 1 0 0 0 0 14 5 1 0 0 0 0 15 11 2 0 0 0 0 16 11 1 0 0 0 0 17 12 1 0 0 0 0 18 13 2 0 0 0 0 19 14 2 0 0 0 0 20 16 2 0 0 0 0 21 15 1 0 0 0 0 22 20 1 0 0 0 0 5 4 2 0 0 0 0 18 19 1 0 0 0 0 22 21 2 0 0 0 0 M END > (S1111) S1111 > (S1111) (2E,4Z)-4-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)-1-phenylbut-2-en-1-one > (S1111) 35327-87-8 > (S1111) 124-125 ?C > (S1111) HC; DY > (S1111) 2-Buten-1-one, 4-(3-ethyl-2(3H)-benzothiazolylidene)-1-phenyl- (9CI) > (S1111) true $$$$ -ISIS- 11270914432D 24 27 0 0 0 0 0 0 0 0999 V2000 4.0625 -3.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -4.3042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7167 -2.9917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -3.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 -3.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -3.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2417 -3.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6417 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8167 -4.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6667 -2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4167 -4.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2042 -4.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 -5.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2542 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6042 -4.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 -5.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 -3.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0375 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2125 -3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 8 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 1 2 0 0 0 0 8 10 2 0 0 0 0 9 4 1 0 0 0 0 10 7 1 0 0 0 0 11 14 1 0 0 0 0 12 4 2 0 0 0 0 13 8 1 0 0 0 0 14 13 1 0 0 0 0 15 2 1 0 0 0 0 16 5 1 0 0 0 0 17 9 1 0 0 0 0 18 6 1 0 0 0 0 19 11 1 0 0 0 0 20 15 1 0 0 0 0 21 16 2 0 0 0 0 22 17 2 0 0 0 0 23 18 2 0 0 0 0 24 19 2 0 0 0 0 6 5 2 0 0 0 0 21 23 1 0 0 0 0 11 9 2 0 0 0 0 24 22 1 0 0 0 0 M END > (S1112) S1112 > (S1112) (2E)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)ethylidene]-3,4-dihydronaphthalen-1(2H)-one > (S1112) 53704-21-5 > (S1112) 155-156 ?C > (S1112) HC; DY > (S1112) 1(2H)-Naphthalenone, 2-[(3-ethyl-2(3H)-benzothiazolylidene)ethylidene]-3,4-dihydro- (9CI) > (S1112) true $$$$ -ISIS- 11270914432D 35 39 0 0 0 0 0 0 0 0999 V2000 2.0292 -3.8042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 9.1917 -3.8042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.4667 -3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9042 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6125 -3.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 -3.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3250 -3.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7625 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4750 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 -2.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0417 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -3.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1875 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9042 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 -2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6125 -2.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1917 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3250 -4.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 -4.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6167 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -5.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 -2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6167 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9000 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3292 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3292 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 10 2 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 8 1 0 0 0 0 8 15 2 0 0 0 0 9 7 1 0 0 0 0 10 14 1 0 0 0 0 11 4 2 0 0 0 0 12 3 1 0 0 0 0 13 4 1 0 0 0 0 14 9 2 0 0 0 0 15 11 1 0 0 0 0 16 19 1 0 0 0 0 17 12 2 0 0 0 0 18 17 1 0 0 0 0 19 5 2 0 0 0 0 20 7 2 0 0 0 0 21 2 1 0 0 0 0 22 1 1 0 0 0 0 23 27 1 0 0 0 0 24 8 1 0 0 0 0 25 5 1 0 0 0 0 26 6 1 0 0 0 0 27 24 1 0 0 0 0 28 19 1 0 0 0 0 29 18 1 0 0 0 0 30 21 1 0 0 0 0 31 22 1 0 0 0 0 32 26 2 0 0 0 0 33 25 2 0 0 0 0 34 29 2 0 0 0 0 35 33 1 0 0 0 0 16 13 2 0 0 0 0 35 28 2 0 0 0 0 23 9 1 0 0 0 0 6 18 2 0 0 0 0 34 32 1 0 0 0 0 M END > (S1113) S1113 > (S1113) 2,6-bis{(E)-2-[1-ethyl-2(1H)-quinolinylidene]ethylidene}cyclohexanone > (S1113) 53115-02-9 > (S1113) 231-232 ?C > (S1113) HC; DY > (S1113) Cyclohexanone, 2,6-bis[(1-ethyl-2(1H)-quinolinylidene)ethylidene]- (9CI) > (S1113) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 3.1000 -4.2542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7625 -3.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 -3.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4375 -3.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -3.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 -3.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5750 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3542 -3.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -5.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 -3.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1625 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4167 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0875 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 -2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 2 2 0 0 0 0 7 6 1 0 0 0 0 8 7 2 0 0 0 0 9 8 1 0 0 0 0 10 9 2 0 0 0 0 11 1 1 0 0 0 0 12 3 1 0 0 0 0 13 3 1 0 0 0 0 14 4 1 0 0 0 0 15 5 1 0 0 0 0 16 9 1 0 0 0 0 17 14 2 0 0 0 0 18 17 1 0 0 0 0 5 3 1 0 0 0 0 18 15 2 0 0 0 0 M END > (S1115) S1115 > (S1115) (3E,5E)-5-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)pent-3-en-2-one > (S1115) 53704-20-4 > (S1115) 123-124 ?C > (S1115) HC; DY > (S1115) 3-Penten-2-one, 5-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)- (9CI) > (S1115) true $$$$ -ISIS- 11270914432D 39 43 0 0 0 0 0 0 0 0999 V2000 2.1667 -3.8667 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.6125 -3.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -3.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3250 -3.9667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.7792 -2.7542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 -2.7167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 -3.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9292 -3.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 -2.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6000 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8917 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -3.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4792 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0542 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1917 -3.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3500 -3.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 -2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 -4.4458 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 1.9917 -4.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4167 -4.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4792 -4.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0542 -4.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7542 -3.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6292 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0917 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 -5.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0625 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4875 -2.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 -5.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7417 -5.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2375 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9125 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4875 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0542 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 12 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 15 2 0 0 0 0 9 4 1 0 0 0 0 10 7 2 0 0 0 0 11 5 1 0 0 0 0 12 16 1 0 0 0 0 13 3 1 0 0 0 0 14 8 1 0 0 0 0 15 17 1 0 0 0 0 16 14 2 0 0 0 0 17 13 2 0 0 0 0 18 8 1 0 0 0 0 20 1 1 0 0 0 0 21 4 1 0 0 0 0 22 7 1 0 0 0 0 23 28 1 0 0 0 0 24 15 1 0 0 0 0 25 9 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 28 24 1 0 0 0 0 29 18 1 0 0 0 0 30 18 2 0 0 0 0 31 20 1 0 0 0 0 32 21 1 0 0 0 0 33 25 2 0 0 0 0 34 22 2 0 0 0 0 35 27 2 0 0 0 0 36 34 1 0 0 0 0 37 30 1 0 0 0 0 38 29 2 0 0 0 0 39 37 2 0 0 0 0 10 6 1 0 0 0 0 36 26 2 0 0 0 0 23 14 1 0 0 0 0 39 38 1 0 0 0 0 9 11 2 0 0 0 0 35 33 1 0 0 0 0 M CHG 2 1 1 19 -1 M END > (S1116) S1116 > (S1116) 3-ethyl-2-[(E)-2-(3-{(E)-2-[3-ethyl-1,3-benzothiazol-2(3H)-ylidene]ethylidene}-2-phenyl-1-cyclohexen-1-yl)ethenyl]-1,3-benzothiazol-3-ium iodide > (S1116) 70446-38-7 > (S1116) 239-240 ?C(Ref 1) > (S1116) 782.0 > (S1116) HC; DY > (S1116) Benzothiazolium, 3-ethyl-2-[2-[3-[(3-ethyl-2(3H)-benzothiazolylidene)ethylidene]-2-phenyl-1-cyclohexen-1-yl]ethenyl]-, iodide (9CI) > (S1116) true $$$$ -ISIS- 11270914432D 38 42 0 0 0 0 0 0 0 0999 V2000 1.8375 -6.2875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.1750 -5.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 -5.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8417 -6.3542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.4292 -5.1042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 -5.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 -5.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -5.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 -5.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2417 -5.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4042 -6.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -5.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -5.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -6.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7750 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -5.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 -4.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 -6.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 -6.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 -7.3042 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 1.8667 -7.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8375 -7.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -6.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3042 -6.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7917 -4.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -4.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1042 -4.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 -7.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5417 -7.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8542 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 -5.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 -4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6042 -4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1167 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4125 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 12 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 13 2 0 0 0 0 9 4 1 0 0 0 0 10 7 2 0 0 0 0 11 5 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 8 1 0 0 0 0 15 3 1 0 0 0 0 16 14 2 0 0 0 0 17 15 2 0 0 0 0 18 8 1 0 0 0 0 19 13 1 0 0 0 0 20 19 1 0 0 0 0 22 1 1 0 0 0 0 23 4 1 0 0 0 0 24 7 1 0 0 0 0 25 9 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 28 18 1 0 0 0 0 29 18 2 0 0 0 0 30 22 1 0 0 0 0 31 23 1 0 0 0 0 32 25 2 0 0 0 0 33 24 2 0 0 0 0 34 33 1 0 0 0 0 35 27 2 0 0 0 0 36 29 1 0 0 0 0 37 28 2 0 0 0 0 38 36 2 0 0 0 0 10 6 1 0 0 0 0 34 26 2 0 0 0 0 14 20 1 0 0 0 0 38 37 1 0 0 0 0 9 11 2 0 0 0 0 35 32 1 0 0 0 0 M CHG 2 1 1 21 -1 M END > (S1117) S1117 > (S1117) 3-ethyl-2-[(E)-2-(3-{(E)-2-[3-ethyl-1,3-benzothiazol-2(3H)-ylidene]ethylidene}-2-phenyl-1-cyclopenten-1-yl)ethenyl]-1,3-benzothiazol-3-ium iodide > (S1117) 70446-32-1 > (S1117) 255-256 ?C(Ref 1) > (S1117) 808.0 > (S1117) HC; DY > (S1117) Benzothiazolium, 3-ethyl-2-[2-[3-[(3-ethyl-2(3H)-benzothiazolylidene)ethylidene]-2-phenyl-1-cyclopenten-1-yl]ethenyl]-, iodide (9CI) > (S1117) true $$$$ -ISIS- 11270914432D 38 42 0 0 0 0 0 0 0 0999 V2000 1.8375 -6.2917 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.1792 -5.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8417 -6.3542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.4292 -5.1042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 -5.0042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 -5.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5042 -5.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 -5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2417 -5.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4042 -6.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 -5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0042 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -6.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 -4.5917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.7750 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -5.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 -6.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 -6.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -7.5542 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 1.8667 -7.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4042 -2.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8375 -7.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -4.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1042 -4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -6.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3042 -6.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7917 -4.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 -4.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1167 -3.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6875 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 -7.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5542 -7.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 -5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8542 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6042 -4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 -4.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 12 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 13 2 0 0 0 0 8 1 1 0 0 0 0 9 4 1 0 0 0 0 10 8 2 0 0 0 0 11 5 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 7 1 0 0 0 0 15 3 1 0 0 0 0 16 7 1 0 0 0 0 17 14 2 0 0 0 0 18 15 2 0 0 0 0 19 13 1 0 0 0 0 20 19 1 0 0 0 0 22 1 1 0 0 0 0 23 31 1 0 0 0 0 24 4 1 0 0 0 0 25 16 1 0 0 0 0 26 16 1 0 0 0 0 27 8 1 0 0 0 0 28 9 1 0 0 0 0 29 11 1 0 0 0 0 30 10 1 0 0 0 0 31 26 1 0 0 0 0 32 25 1 0 0 0 0 33 22 1 0 0 0 0 34 24 1 0 0 0 0 35 27 2 0 0 0 0 36 28 2 0 0 0 0 37 29 2 0 0 0 0 38 35 1 0 0 0 0 10 6 1 0 0 0 0 38 30 2 0 0 0 0 14 20 1 0 0 0 0 23 32 1 0 0 0 0 9 11 2 0 0 0 0 37 36 1 0 0 0 0 M CHG 2 1 1 21 -1 M END > (S1119) S1119 > (S1119) 3-ethyl-2-{(E)-2-[3-{(E)-2-[3-ethyl-1,3-benzothiazol-2(3H)-ylidene]ethylidene}-2-(4-morpholinyl)-1-cyclopenten-1-yl]ethenyl}-1,3-benzothiazol-3-ium iodide > (S1119) 33628-20-5 > (S1119) 251 ?C > (S1119) HC; DY > (S1119) Benzothiazolium, 3-ethyl-2-[2-[3-[(3-ethyl-2(3H)-benzothiazolylidene)ethylidene]-2-(4-morpholinyl)-1-cyclopenten-1-yl]ethenyl]-, iodide (9CI); Benzothiazolium, 3-ethyl-2-[2-[3-[2-(3-ethyl-2-benzothiazolinylidene)ethylidene]-2-morpholino-1-cyclopenten-1-yl]vinyl]-, iodide (8CI); 3,3'-Diethyl-10,12-ethylene-11-morpholinothiatricarbocyanine iodide; 3,3'-Diethyl-10,12-ethylene-12-morpholinothiatricarbocyanine iodide; IR 109 > (S1119) true $$$$ -ISIS- 11270914432D 39 43 0 0 0 0 0 0 0 0999 V2000 1.6167 -5.5417 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.0292 -5.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3208 -5.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7625 -5.4667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.1500 -4.3042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -4.3167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -5.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 -5.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3375 -4.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 -4.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9542 -4.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3167 -5.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 -5.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -4.2875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.8917 -5.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 -5.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6167 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 -6.3917 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 1.5167 -6.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 -2.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8917 -6.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -3.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 -3.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 -5.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 -6.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 -6.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1542 -4.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3917 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -3.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 -6.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -3.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -6.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6667 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5917 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 -4.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 -3.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2167 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 12 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 16 2 0 0 0 0 8 1 1 0 0 0 0 9 4 1 0 0 0 0 10 8 2 0 0 0 0 11 5 1 0 0 0 0 12 17 1 0 0 0 0 13 3 1 0 0 0 0 14 7 1 0 0 0 0 15 7 1 0 0 0 0 16 18 1 0 0 0 0 17 15 2 0 0 0 0 18 13 2 0 0 0 0 20 1 1 0 0 0 0 21 32 1 0 0 0 0 22 4 1 0 0 0 0 23 14 1 0 0 0 0 24 14 1 0 0 0 0 25 8 1 0 0 0 0 26 16 1 0 0 0 0 27 31 1 0 0 0 0 28 9 1 0 0 0 0 29 11 1 0 0 0 0 30 10 1 0 0 0 0 31 26 1 0 0 0 0 32 24 1 0 0 0 0 33 23 1 0 0 0 0 34 20 1 0 0 0 0 35 22 1 0 0 0 0 36 28 2 0 0 0 0 37 25 2 0 0 0 0 38 37 1 0 0 0 0 39 29 2 0 0 0 0 10 6 1 0 0 0 0 38 30 2 0 0 0 0 27 15 1 0 0 0 0 21 33 1 0 0 0 0 9 11 2 0 0 0 0 39 36 1 0 0 0 0 M CHG 2 1 1 19 -1 M END > (S1120) S1120 > (S1120) 3-ethyl-2-{(E)-2-[3-{(E)-2-[3-ethyl-1,3-benzothiazol-2(3H)-ylidene]ethylidene}-2-(4-morpholinyl)-1-cyclohexen-1-yl]ethenyl}-1,3-benzothiazol-3-ium iodide > (S1120) none > (S1120) 237 ?C > (S1120) HC; DY > (S1120) Benzothiazolium, 3-ethyl-2-[2-[3-[(3-ethyl-2(3H)-benzothiazolylidene)ethylidene]-2-(4-morpholinyl)-1-cyclohexen-1-yl]ethenyl]-, iodide (9CI) > (S1120) true $$$$ -ISIS- 11270914432D 23 26 0 0 0 0 0 0 0 0999 V2000 2.5417 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -3.0792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.3000 -1.8292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 -2.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 -2.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 -3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0625 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2750 -1.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8875 -3.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8500 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 -1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4667 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 -4.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4542 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2667 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 10 2 0 0 0 0 5 4 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 5 1 0 0 0 0 9 1 2 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 12 4 1 0 0 0 0 13 5 2 0 0 0 0 14 2 1 0 0 0 0 15 6 1 0 0 0 0 16 8 1 0 0 0 0 17 7 1 0 0 0 0 18 11 1 0 0 0 0 19 14 1 0 0 0 0 20 16 2 0 0 0 0 21 15 2 0 0 0 0 22 17 2 0 0 0 0 23 18 2 0 0 0 0 6 7 2 0 0 0 0 21 22 1 0 0 0 0 11 8 2 0 0 0 0 20 23 1 0 0 0 0 M END > (S1140) S1140 > (S1140) (2E)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)ethylidene]indan-1-one > (S1140) 88454-41-5 > (S1140) 203-205 ?C > (S1140) HC; DY > (S1140) 1H-Inden-1-one, 2-[(3-ethyl-2(3H)-benzothiazolylidene)ethylidene]-2,3-dihydro- (9CI) > (S1140) true $$$$ -ISIS- 11270914432D 30 32 0 0 0 0 0 0 0 0999 V2000 5.8292 -4.5417 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.8792 -4.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5792 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5917 -4.7042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 11.0625 -3.4750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5125 -3.4042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2792 -3.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2125 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8792 -3.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1542 -4.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2917 -4.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4542 -4.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0167 -4.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7292 -4.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 -6.8167 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 5.6667 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6625 -5.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 -3.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0292 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3750 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2667 -7.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7167 -5.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9875 -6.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -5.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0500 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5167 -3.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1917 -2.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 11 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 7 2 0 0 0 0 10 5 1 0 0 0 0 11 13 1 0 0 0 0 12 3 1 0 0 0 0 13 15 2 0 0 0 0 14 12 2 0 0 0 0 15 14 1 0 0 0 0 17 1 1 0 0 0 0 18 4 1 0 0 0 0 19 7 1 0 0 0 0 20 8 1 0 0 0 0 21 10 1 0 0 0 0 22 9 1 0 0 0 0 23 25 1 0 0 0 0 24 15 1 0 0 0 0 25 26 1 0 0 0 0 26 24 1 0 0 0 0 27 19 2 0 0 0 0 28 20 2 0 0 0 0 29 27 1 0 0 0 0 30 21 2 0 0 0 0 9 6 1 0 0 0 0 29 22 2 0 0 0 0 8 10 2 0 0 0 0 30 28 1 0 0 0 0 M CHG 2 1 1 16 -1 M END > (S1146) S1146 > (S1146) 2-{(1E,3E)-3-(3-hydroxypropyl)-5-[3-methyl-1,3-benzothiazol-2(3H)-ylidene]-1,3-pentadienyl}-3-methyl-1,3-benzothiazol-3-ium iodide > (S1146) none > (S1146) 215 ?C > (S1146) HC; DY > (S1146) true $$$$ -ISIS- 11270914432D 38 40 0 0 0 0 0 0 0 0999 V2000 -0.7250 -2.4917 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.3250 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0917 -2.5875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.9458 -4.6042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -1.4792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0333 -1.3667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2625 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1292 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7375 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2250 -4.1917 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.6500 -5.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 -3.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5333 -5.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0875 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4167 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 -5.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 -4.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7792 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4833 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0458 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 12 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 1 1 0 0 0 0 9 4 1 0 0 0 0 10 8 2 0 0 0 0 11 6 1 0 0 0 0 12 14 1 0 0 0 0 13 3 1 0 0 0 0 14 20 2 0 0 0 0 15 13 2 0 0 0 0 16 5 1 0 0 0 0 17 5 2 0 0 0 0 18 5 2 0 0 0 0 19 5 2 0 0 0 0 20 15 1 0 0 0 0 21 1 1 0 0 0 0 22 4 1 0 0 0 0 23 6 1 0 0 0 0 24 6 1 0 0 0 0 25 7 1 0 0 0 0 26 7 1 0 0 0 0 27 8 1 0 0 0 0 28 9 1 0 0 0 0 29 11 1 0 0 0 0 30 10 1 0 0 0 0 31 33 1 0 0 0 0 32 20 1 0 0 0 0 33 34 1 0 0 0 0 34 32 1 0 0 0 0 35 28 2 0 0 0 0 36 29 2 0 0 0 0 37 27 2 0 0 0 0 38 37 1 0 0 0 0 10 7 1 0 0 0 0 38 30 2 0 0 0 0 9 11 2 0 0 0 0 36 35 1 0 0 0 0 M CHG 2 1 1 16 -1 M END > (S1147) S1147 > (S1147) 2-[(1E,3E)-3-(3-hydroxypropyl)-5-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-1,3-pentadienyl]-1,3,3-trimethyl-3H-indolium perchlorate > (S1147) 63899-25-2 > (S1147) 214 ?C > (S1147) HC; DY > (S1147) 3H-Indolium, 2-[3-[(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)ethylidene]-6-hydroxy-1-hexenyl]-1,3,3-trimethyl-, perchlorate (salt) (9CI) > (S1147) true $$$$ -ISIS- 11270914432D 36 38 0 0 0 0 0 0 0 0999 V2000 -0.6583 -2.3042 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.3792 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0875 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0917 -2.3792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.5542 -1.1667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0042 -1.1542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.9083 -3.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2125 -1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8000 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1958 -3.5417 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.6208 -4.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3208 -3.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4958 -4.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2375 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 -3.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0375 -1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5292 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8500 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2125 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 -4.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -3.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4500 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0375 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0042 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6667 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 12 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 8 1 1 0 0 0 0 9 8 2 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 14 1 0 0 0 0 13 3 1 0 0 0 0 14 20 2 0 0 0 0 15 13 2 0 0 0 0 16 7 1 0 0 0 0 17 7 2 0 0 0 0 18 7 2 0 0 0 0 19 7 2 0 0 0 0 20 15 1 0 0 0 0 21 1 1 0 0 0 0 22 5 1 0 0 0 0 23 4 1 0 0 0 0 24 6 1 0 0 0 0 25 8 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 28 9 1 0 0 0 0 29 31 1 0 0 0 0 30 20 1 0 0 0 0 31 32 1 0 0 0 0 32 30 1 0 0 0 0 33 25 2 0 0 0 0 34 33 1 0 0 0 0 35 26 2 0 0 0 0 36 27 2 0 0 0 0 9 6 1 0 0 0 0 34 28 2 0 0 0 0 10 11 2 0 0 0 0 36 35 1 0 0 0 0 M CHG 2 1 1 16 -1 M END > (S1148) S1148 > (S1148) 2-[(1E,3E)-5-(1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)-3-(3-hydroxypropyl)-1,3-pentadienyl]-1,3-dimethyl-3H-benzimidazol-1-ium perchlorate > (S1148) 63899-28-5 > (S1148) 178 ?C > (S1148) HC; DY > (S1148) 1H-Benzimidazolium, 2-[3-[(1,3-dihydro-1,3-dimethyl-2H-benzimidazol-2-ylidene)ethylidene]-6-hydroxy-1-hexenyl]-1,3-dimethyl-, perchlorate (salt) (9CI) > (S1148) true $$$$ -ISIS- 11270914432D 48 54 0 0 0 0 0 0 0 0999 V2000 0.0292 -1.2167 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.7500 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4875 -1.1917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.4125 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0667 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8792 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7042 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5625 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -3.9542 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 5.3417 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8750 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0042 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -3.8125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -4.1000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -4.7667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -3.1417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6167 -2.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8875 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3750 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6667 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5208 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3417 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9958 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8167 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4917 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9792 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 11 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 2 1 0 0 0 0 8 3 1 0 0 0 0 9 5 1 0 0 0 0 10 7 2 0 0 0 0 11 17 1 0 0 0 0 12 3 1 0 0 0 0 13 15 2 0 0 0 0 14 13 1 0 0 0 0 15 18 1 0 0 0 0 17 14 2 0 0 0 0 18 12 2 0 0 0 0 19 13 1 0 0 0 0 20 21 1 0 0 0 0 21 15 1 0 0 0 0 22 1 1 0 0 0 0 23 9 1 0 0 0 0 24 10 1 0 0 0 0 25 16 1 0 0 0 0 26 16 1 0 0 0 0 27 16 1 0 0 0 0 28 16 1 0 0 0 0 29 4 1 0 0 0 0 30 5 2 0 0 0 0 31 6 2 0 0 0 0 32 7 1 0 0 0 0 33 8 1 0 0 0 0 34 32 2 0 0 0 0 35 30 1 0 0 0 0 36 33 2 0 0 0 0 37 31 1 0 0 0 0 38 23 2 0 0 0 0 39 35 2 0 0 0 0 40 24 1 0 0 0 0 41 34 1 0 0 0 0 42 19 2 0 0 0 0 43 19 1 0 0 0 0 44 22 1 0 0 0 0 45 29 1 0 0 0 0 46 42 1 0 0 0 0 47 43 2 0 0 0 0 48 47 1 0 0 0 0 8 9 2 0 0 0 0 39 23 1 0 0 0 0 38 36 1 0 0 0 0 14 20 1 0 0 0 0 48 46 2 0 0 0 0 10 6 1 0 0 0 0 24 41 2 0 0 0 0 37 40 2 0 0 0 0 M CHG 2 1 1 16 -1 M END > (S1149) S1149 > (S1149) 1-ethyl-2-[(E)-2-(3-{(E)-2-[1-ethylbenzo[cd]indol-2(1H)-ylidene]ethylidene}-2-phenyl-1-cyclopenten-1-yl)ethenyl]benzo[cd]indolium tetrafluoroborate > (S1149) 125127-62-0 > (S1149) 1027.0 > (S1149) HC; DY > (S1149) Benz[cd]indolium, 1-ethyl-2-[2-[3-[(1-ethylbenz[cd]indol-2(1H)-ylidene)ethylidene]-2-phenyl-1-cyclopenten-1-yl]ethenyl]-, tetrafluoroborate(1-) (9CI) > (S1149) true $$$$ -ISIS- 07201111452D 20 21 0 0 0 0 0 0 0 0999 V2000 3.8667 -3.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -3.6792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6250 -2.4250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 -3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4667 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6792 -1.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8042 -4.4875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0750 -2.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6375 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2750 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0625 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 -3.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -4.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 12 2 0 0 0 0 7 9 3 0 0 0 0 8 10 3 0 0 0 0 9 6 1 0 0 0 0 10 6 1 0 0 0 0 11 1 2 0 0 0 0 12 14 1 0 0 0 0 13 11 1 0 0 0 0 14 13 2 0 0 0 0 15 2 1 0 0 0 0 16 4 1 0 0 0 0 17 5 1 0 0 0 0 18 15 1 0 0 0 0 19 16 2 0 0 0 0 20 17 2 0 0 0 0 5 4 2 0 0 0 0 20 19 1 0 0 0 0 M END > (S1150) S1150 > (S1150) [(2E,4Z)-4-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)but-2-enylidene]malononitrile > (S1150) 92872-47-4 > (S1150) DY > (S1150) true $$$$ -ISIS- 07201111452D 21 22 0 0 0 0 0 0 0 0999 V2000 2.9667 -3.9042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6417 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 -2.6542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3167 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2375 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4875 -2.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5292 -4.8292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3875 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8625 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -3.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4542 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0542 -3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 -4.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 12 2 0 0 0 0 7 10 3 0 0 0 0 8 9 3 0 0 0 0 9 6 1 0 0 0 0 10 6 1 0 0 0 0 11 2 2 0 0 0 0 12 14 1 0 0 0 0 13 11 1 0 0 0 0 14 13 2 0 0 0 0 15 1 1 0 0 0 0 16 3 1 0 0 0 0 17 3 1 0 0 0 0 18 4 1 0 0 0 0 19 5 1 0 0 0 0 20 21 1 0 0 0 0 21 18 2 0 0 0 0 3 5 1 0 0 0 0 19 20 2 0 0 0 0 M END > (S1151) S1151 > (S1151) (2E)-2-[(2E,4Z)-4-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)but-2-enylidene]-3,4-dihydronaphthalen-1(2H)-one > (S1151) 93872-94-7 > (S1151) DY > (S1151) true $$$$ -ISIS- 11270914432D 50 56 0 0 0 0 0 0 0 0999 V2000 -1.4458 -5.3667 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.2750 -4.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 -4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0125 -5.3417 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.8875 -4.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5917 -4.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 -4.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2292 -4.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4042 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 -4.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 -5.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 -4.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 -5.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -5.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 -8.1042 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 3.8667 -4.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9875 -4.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6583 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5292 -3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 -4.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4167 -4.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4708 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 -3.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 -5.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -5.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 -4.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9958 -3.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8333 -6.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -7.9667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1375 -8.2417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 -8.9167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 -7.2917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 -6.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 -3.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7583 -2.3625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.7167 -2.4167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1333 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 -2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 -3.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 -3.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4083 -6.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5042 -6.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 -2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 -2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 11 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 9 2 0 0 0 0 9 2 1 0 0 0 0 10 3 1 0 0 0 0 11 17 1 0 0 0 0 12 3 1 0 0 0 0 13 15 2 0 0 0 0 14 13 1 0 0 0 0 15 18 1 0 0 0 0 17 14 2 0 0 0 0 18 12 2 0 0 0 0 19 7 1 0 0 0 0 20 8 1 0 0 0 0 21 5 2 0 0 0 0 22 6 2 0 0 0 0 23 20 1 0 0 0 0 24 29 2 0 0 0 0 25 13 1 0 0 0 0 26 15 1 0 0 0 0 27 26 1 0 0 0 0 28 22 1 0 0 0 0 29 21 1 0 0 0 0 30 1 1 0 0 0 0 31 16 1 0 0 0 0 32 16 1 0 0 0 0 33 16 1 0 0 0 0 34 16 1 0 0 0 0 35 4 1 0 0 0 0 36 9 1 0 0 0 0 37 10 1 0 0 0 0 38 24 1 0 0 0 0 39 23 1 0 0 0 0 40 19 2 0 0 0 0 41 43 1 0 0 0 0 42 37 2 0 0 0 0 43 36 2 0 0 0 0 44 25 2 0 0 0 0 45 25 1 0 0 0 0 46 30 1 0 0 0 0 47 35 1 0 0 0 0 48 44 1 0 0 0 0 49 45 2 0 0 0 0 50 49 1 0 0 0 0 10 7 2 0 0 0 0 24 19 1 0 0 0 0 40 42 1 0 0 0 0 14 27 1 0 0 0 0 50 48 2 0 0 0 0 8 6 1 0 0 0 0 20 41 2 0 0 0 0 28 23 2 0 0 0 0 M CHG 2 1 1 16 -1 M END > (S1152) S1152 > (S1152) 6-chloro-2-[(E)-2-(3-{(E)-2-[6-chloro-1-ethylbenzo[cd]indol-2(1H)-ylidene]ethylidene}-2-phenyl-1-cyclopenten-1-yl)ethenyl]-1-ethylbenzo[cd]indolium tetrafluoroborate > (S1152) HC; DY > (S1152) Benz[cd]indolium, 6-chloro-2-[2-[3-[(6-chloro-1-ethylbenz[cd]indol-2(1H)-ylidene)ethylidene]-2-phenyl-1-cyclopenten-1-yl]ethenyl]-1-ethyl-, tetrafluoroborate(1-) (9CI); Borate(1-), tetrafluoro-, 6-chloro-2-[2-[3-[(6-chloro-1-ethylbenz[cd]indol-2(1H)-ylidene)ethylidene]-2-phenyl-1-cyclopenten-1-yl]ethenyl]-1-ethylbenz[cd]indolium; 3274U; Dye 3274U; IR 1051; PK 3274; PK 3274U > (S1152) true $$$$ -ISIS- 11270914432D 46 50 0 0 0 0 0 0 0 0999 V2000 1.4667 -4.0792 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.4292 -3.9917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.9000 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1958 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0958 -4.9875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.3500 -2.6542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0625 -2.8875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.2000 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1500 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 -4.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2167 -3.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 -4.5750 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.2292 -4.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8083 -5.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5083 -4.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 -5.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4792 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -3.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -3.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -3.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0542 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6125 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7167 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 -3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9375 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8375 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 -5.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5750 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4375 -5.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8167 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6250 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5750 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6167 -6.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2292 -5.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -6.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 -6.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 -6.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8167 -6.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 13 2 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 2 1 0 0 0 0 10 5 2 0 0 0 0 11 7 1 0 0 0 0 12 1 1 0 0 0 0 13 20 1 0 0 0 0 14 4 1 0 0 0 0 15 6 1 0 0 0 0 16 2 1 0 0 0 0 17 6 2 0 0 0 0 18 6 2 0 0 0 0 19 6 2 0 0 0 0 20 22 2 0 0 0 0 21 14 2 0 0 0 0 22 24 1 0 0 0 0 23 21 1 0 0 0 0 24 23 2 0 0 0 0 25 7 1 0 0 0 0 26 7 1 0 0 0 0 27 8 1 0 0 0 0 28 8 1 0 0 0 0 29 5 1 0 0 0 0 30 9 1 0 0 0 0 31 10 1 0 0 0 0 32 11 1 0 0 0 0 33 12 1 0 0 0 0 34 12 2 0 0 0 0 35 16 2 0 0 0 0 36 16 1 0 0 0 0 37 29 2 0 0 0 0 38 30 2 0 0 0 0 39 32 2 0 0 0 0 40 37 1 0 0 0 0 41 36 2 0 0 0 0 42 35 1 0 0 0 0 43 34 1 0 0 0 0 44 33 2 0 0 0 0 45 43 2 0 0 0 0 46 41 1 0 0 0 0 10 8 1 0 0 0 0 45 44 1 0 0 0 0 40 31 2 0 0 0 0 9 11 2 0 0 0 0 39 38 1 0 0 0 0 46 42 2 0 0 0 0 M CHG 2 1 1 15 -1 M END > (S1154) S1154 > (S1154) 2-[(1E,3E,5E)-7-(3,3-dimethyl-1-phenyl-1,3-dihydro-2H-indol-2-ylidene)-1,3,5-heptatrienyl]-3,3-dimethyl-1-phenyl-3H-indolium perchlorate > (S1154) 84591-87-7 > (S1154) 228-230 ?C > (S1154) HC; DY > (S1154) 3H-Indolium, 2-[7-(1,3-dihydro-3,3-dimethyl-1-phenyl-2H-indol-2-ylidene)-1,3,5-heptatrienyl]-3,3-dimethyl-1-phenyl-, perchlorate (9CI) > (S1154) true $$$$ -ISIS- 07201111452D 42 46 0 0 0 0 0 0 0 0999 V2000 2.8667 -4.7292 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0542 -4.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4167 -4.6167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.9292 -3.3917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2292 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 -3.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 -3.5917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6292 -4.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5542 -3.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2250 -4.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 -4.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3750 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7125 -5.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5042 -3.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -3.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -3.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 -4.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8667 -4.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5292 -5.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -5.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8875 -5.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 -3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3542 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -3.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7042 -3.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6875 -4.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -4.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5292 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 -3.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 -4.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0125 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 -7.1417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9875 -6.7292 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.4333 -7.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1375 -6.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 -7.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 2 2 0 0 0 0 9 4 1 0 0 0 0 10 3 1 0 0 0 0 11 8 1 0 0 0 0 12 9 1 0 0 0 0 13 2 1 0 0 0 0 14 10 1 0 0 0 0 15 17 1 0 0 0 0 16 6 1 0 0 0 0 17 19 2 0 0 0 0 18 16 2 0 0 0 0 19 18 1 0 0 0 0 20 22 1 0 0 0 0 21 12 1 0 0 0 0 22 13 2 0 0 0 0 23 14 2 0 0 0 0 24 1 1 0 0 0 0 25 3 1 0 0 0 0 26 4 1 0 0 0 0 27 4 1 0 0 0 0 28 7 1 0 0 0 0 29 7 1 0 0 0 0 30 11 2 0 0 0 0 31 12 2 0 0 0 0 32 21 2 0 0 0 0 33 20 2 0 0 0 0 34 31 1 0 0 0 0 35 30 1 0 0 0 0 36 33 1 0 0 0 0 37 34 2 0 0 0 0 7 8 1 0 0 0 0 11 20 1 0 0 0 0 35 36 2 0 0 0 0 9 10 2 0 0 0 0 23 21 1 0 0 0 0 32 37 1 0 0 0 0 2 1 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 5 15 2 0 0 0 0 6 1 2 0 0 0 0 7 6 1 0 0 0 0 39 38 1 0 0 0 0 40 38 2 0 0 0 0 41 38 2 0 0 0 0 42 38 2 0 0 0 0 M CHG 2 1 1 39 -1 M END > (S1156) S1156 > (S1156) 1,1,3-trimethyl-2-[(1E,3E)-5-(1,1,3-trimethyl-1,3-dihydro-2H-benzo[e]indol-2-ylidene)-1,3-pentadienyl]-1H-benzo[e]indolium perchlorate > (S1156) 54389-98-9 > (S1156) DY > (S1156) true $$$$ -ISIS- 11270914432D 26 29 0 0 0 0 0 0 0 0999 V2000 3.8917 -5.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -5.6417 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6417 -4.3792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1125 -4.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -5.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 -4.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8875 -4.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4792 -5.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -5.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0042 -5.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9667 -3.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7167 -4.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5917 -6.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 -5.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 -5.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3542 -6.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -6.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -5.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5292 -4.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -3.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7750 -6.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -6.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3042 -4.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 -4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 -3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4167 -5.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 8 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 4 1 0 0 0 0 8 12 2 0 0 0 0 9 1 2 0 0 0 0 10 16 1 0 0 0 0 11 4 2 0 0 0 0 12 15 1 0 0 0 0 13 8 1 0 0 0 0 14 9 1 0 0 0 0 15 14 2 0 0 0 0 16 13 1 0 0 0 0 17 2 1 0 0 0 0 18 5 1 0 0 0 0 19 7 1 0 0 0 0 20 6 1 0 0 0 0 21 10 1 0 0 0 0 22 17 1 0 0 0 0 23 19 2 0 0 0 0 24 18 2 0 0 0 0 25 20 2 0 0 0 0 26 21 2 0 0 0 0 5 6 2 0 0 0 0 24 25 1 0 0 0 0 10 7 2 0 0 0 0 26 23 1 0 0 0 0 M END > (S1158) S1158 > (S1158) (2E)-2-[(2E,4Z)-4-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)but-2-enylidene]-3,4-dihydronaphthalen-1(2H)-one > (S1158) none > (S1158) 145-146 ?C > (S1158) HC; DY > (S1158) true $$$$ -ISIS- 11270914432D 25 28 0 0 0 0 0 0 0 0999 V2000 4.1917 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 -2.9542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.9417 -1.6917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4042 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7875 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1167 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9417 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1250 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 -2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0042 -1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3167 -0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3875 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9125 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5417 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -4.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5167 -2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3333 -3.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 12 2 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 11 1 2 0 0 0 0 12 15 1 0 0 0 0 13 4 2 0 0 0 0 14 11 1 0 0 0 0 15 14 2 0 0 0 0 16 2 1 0 0 0 0 17 6 1 0 0 0 0 18 8 1 0 0 0 0 19 7 1 0 0 0 0 20 9 1 0 0 0 0 21 16 1 0 0 0 0 22 17 2 0 0 0 0 23 18 2 0 0 0 0 24 20 2 0 0 0 0 25 19 2 0 0 0 0 6 7 2 0 0 0 0 22 25 1 0 0 0 0 9 8 2 0 0 0 0 23 24 1 0 0 0 0 M END > (S1159) S1159 > (S1159) (2E)-2-[(2E,4Z)-4-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)but-2-enylidene]indan-1-one > (S1159) none > (S1159) 230-231 ?C > (S1159) HC; DY > (S1159) true $$$$ -ISIS- 11270914432D 26 29 0 0 0 0 0 0 0 0999 V2000 3.0250 -3.7667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6042 -3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 -2.4542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2875 -3.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -2.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6250 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1042 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4000 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3417 -2.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5542 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2875 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4125 -0.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 -4.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -2.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 -1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1292 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0250 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 -2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8167 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7667 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 8 6 1 0 0 0 0 9 10 1 0 0 0 0 10 7 1 0 0 0 0 11 2 2 0 0 0 0 12 15 1 0 0 0 0 13 6 2 0 0 0 0 14 11 1 0 0 0 0 15 14 2 0 0 0 0 16 1 1 0 0 0 0 17 3 1 0 0 0 0 18 3 1 0 0 0 0 19 4 1 0 0 0 0 20 5 1 0 0 0 0 21 8 1 0 0 0 0 22 9 1 0 0 0 0 23 19 2 0 0 0 0 24 23 1 0 0 0 0 25 21 2 0 0 0 0 26 22 2 0 0 0 0 5 3 1 0 0 0 0 24 20 2 0 0 0 0 9 8 2 0 0 0 0 25 26 1 0 0 0 0 M END > (S1161) S1161 > (S1161) (2E)-2-[(2E,4E)-4-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)but-2-enylidene]indan-1-one > (S1161) none > (S1161) 187-188 ?C > (S1161) HC; DY > (S1161) true $$$$ -ISIS- 11270914432D 27 30 0 0 0 0 0 0 0 0999 V2000 1.3375 -6.4500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.1042 -6.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 -5.3167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8167 -5.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2625 -5.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3750 -5.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1167 -6.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -6.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -6.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1667 -7.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -5.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -5.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 -7.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 -6.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -6.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4792 -7.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -4.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -5.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 -5.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 -4.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8042 -5.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9042 -7.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 -4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3875 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5292 -6.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5917 -6.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 8 1 0 0 0 0 7 6 1 0 0 0 0 8 12 2 0 0 0 0 9 2 2 0 0 0 0 10 16 1 0 0 0 0 11 6 2 0 0 0 0 12 15 1 0 0 0 0 13 8 1 0 0 0 0 14 9 1 0 0 0 0 15 14 2 0 0 0 0 16 13 1 0 0 0 0 17 1 1 0 0 0 0 18 3 1 0 0 0 0 19 3 1 0 0 0 0 20 4 1 0 0 0 0 21 5 1 0 0 0 0 22 7 1 0 0 0 0 23 10 1 0 0 0 0 24 25 1 0 0 0 0 25 20 2 0 0 0 0 26 22 2 0 0 0 0 27 23 2 0 0 0 0 5 3 1 0 0 0 0 24 21 2 0 0 0 0 10 7 2 0 0 0 0 27 26 1 0 0 0 0 M END > (S1162) S1162 > (S1162) (2E)-2-[(2E,4E)-4-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)but-2-enylidene]-3,4-dihydronaphthalen-1(2H)-one > (S1162) none > (S1162) 187-188 ?C > (S1162) HC; DY > (S1162) true $$$$ -ISIS- 11270914432D 44 48 0 0 0 0 0 0 0 0999 V2000 2.3000 -4.2542 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.1250 -4.1792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.3417 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 -3.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 -3.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 -7.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -3.0917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9542 -3.1042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.6042 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1250 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 -5.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6250 -4.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 -4.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 -6.7875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.3417 -4.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 -7.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6917 -6.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5167 -7.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -4.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6292 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5542 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 -3.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4250 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4542 -2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 -5.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7625 -5.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1417 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7625 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2792 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3542 -5.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9750 -6.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2625 -6.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 -6.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -6.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7792 -6.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 13 2 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 2 1 0 0 0 0 10 5 2 0 0 0 0 11 7 1 0 0 0 0 12 1 1 0 0 0 0 13 20 1 0 0 0 0 14 4 1 0 0 0 0 15 6 1 0 0 0 0 16 2 1 0 0 0 0 17 6 2 0 0 0 0 18 6 2 0 0 0 0 19 6 2 0 0 0 0 20 22 2 0 0 0 0 21 14 2 0 0 0 0 22 21 1 0 0 0 0 23 7 1 0 0 0 0 24 7 1 0 0 0 0 25 8 1 0 0 0 0 26 8 1 0 0 0 0 27 5 1 0 0 0 0 28 9 1 0 0 0 0 29 11 1 0 0 0 0 30 10 1 0 0 0 0 31 12 1 0 0 0 0 32 12 2 0 0 0 0 33 16 2 0 0 0 0 34 16 1 0 0 0 0 35 27 2 0 0 0 0 36 28 2 0 0 0 0 37 35 1 0 0 0 0 38 29 2 0 0 0 0 39 34 2 0 0 0 0 40 33 1 0 0 0 0 41 32 1 0 0 0 0 42 31 2 0 0 0 0 43 41 2 0 0 0 0 44 39 1 0 0 0 0 10 8 1 0 0 0 0 43 42 1 0 0 0 0 37 30 2 0 0 0 0 9 11 2 0 0 0 0 38 36 1 0 0 0 0 44 40 2 0 0 0 0 M CHG 2 1 1 15 -1 M END > (S1169) S1169 > (S1169) 2-[(1E,3E)-5-(3,3-dimethyl-1-phenyl-1,3-dihydro-2H-indol-2-ylidene)-1,3-pentadienyl]-3,3-dimethyl-1-phenyl-3H-indolium perchlorate > (S1169) 288403-55-4 > (S1169) 190 ?C > (S1169) 654.0 > (S1169) HC; DY > (S1169) 3H-Indolium, 2-[5-(1,3-dihydro-3,3-dimethyl-1-phenyl-2H-indol-2-ylidene)-1,3-pentadienyl]-3,3-dimethyl-1-phenyl-, perchlorate (9CI) > (S1169) true $$$$ -ISIS- 11270914432D 52 58 0 0 0 0 0 0 0 0999 V2000 5.2625 -5.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.6042 -4.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 -4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3167 -5.3167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 11.7917 -4.0875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7667 -3.7792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9542 -3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6167 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9375 -4.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8000 -7.2292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.8250 -5.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7042 -4.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7667 -4.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1042 -4.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4250 -4.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2167 -4.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3542 -4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 -3.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1167 -3.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8125 -4.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7542 -4.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5167 -6.8167 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0917 -7.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 -6.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 -7.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8167 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3417 -5.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1750 -5.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9375 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -3.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2542 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -5.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4000 -6.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8625 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9667 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5667 -3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5667 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7875 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5625 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1292 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4375 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1375 -2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2917 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1750 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6125 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1167 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9125 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 12 2 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 6 1 0 0 0 0 10 5 1 0 0 0 0 12 17 1 0 0 0 0 13 3 1 0 0 0 0 14 15 2 0 0 0 0 15 18 1 0 0 0 0 16 14 1 0 0 0 0 17 16 2 0 0 0 0 18 13 2 0 0 0 0 19 8 2 0 0 0 0 20 9 1 0 0 0 0 21 4 2 0 0 0 0 22 10 1 0 0 0 0 23 11 1 0 0 0 0 24 11 2 0 0 0 0 25 11 2 0 0 0 0 26 11 2 0 0 0 0 27 14 1 0 0 0 0 28 15 1 0 0 0 0 29 28 1 0 0 0 0 30 32 2 0 0 0 0 31 20 2 0 0 0 0 32 21 1 0 0 0 0 33 22 2 0 0 0 0 34 1 1 0 0 0 0 35 5 1 0 0 0 0 36 6 1 0 0 0 0 37 6 1 0 0 0 0 38 7 1 0 0 0 0 39 7 1 0 0 0 0 40 19 1 0 0 0 0 41 20 1 0 0 0 0 42 27 2 0 0 0 0 43 27 1 0 0 0 0 44 31 1 0 0 0 0 45 30 1 0 0 0 0 46 41 2 0 0 0 0 47 40 2 0 0 0 0 48 43 2 0 0 0 0 49 42 1 0 0 0 0 50 45 2 0 0 0 0 51 46 1 0 0 0 0 52 48 1 0 0 0 0 7 8 1 0 0 0 0 19 30 1 0 0 0 0 47 50 1 0 0 0 0 29 16 1 0 0 0 0 52 49 2 0 0 0 0 9 10 2 0 0 0 0 33 31 1 0 0 0 0 44 51 2 0 0 0 0 M CHG 2 1 1 23 -1 M END > (S1177) S1177 > (S1177) 1,1,3-trimethyl-2-((E)-2-{2-phenyl-3-[(E)-2-(1,1,3-trimethyl-1,3-dihydro-2H-benzo[e]indol-2-ylidene)ethylidene]-1-cyclopenten-1-yl}ethenyl)-1H-benzo[e]indolium perchlorate > (S1177) 348626-56-2 > (S1177) 822.0 > (S1177) HC; DY > (S1177) 1H-Benz[e]indolium, 2-[2-[3-[(1,3-dihydro-1,1,3-trimethyl-2H-benz[e]indol-2-ylidene)ethylidene]-2-phenyl-1-cyclopenten-1-yl]ethenyl]-1,1,3-trimethyl-, perchlorate (9CI) > (S1177) true $$$$ -ISIS- 11270914432D 51 56 0 0 0 0 0 0 0 0999 V2000 4.3667 -6.2000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 13.1667 -4.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5750 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0250 -6.3042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 12.3625 -5.1500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8875 -5.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2750 -5.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -5.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 -5.1292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3667 -4.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3917 -7.7417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.5875 -4.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -4.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4042 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4167 -5.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9917 -5.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7042 -6.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5625 -6.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1000 -7.3375 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.8625 -6.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7167 -4.7167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6792 -8.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8042 -8.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9792 -7.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8542 -5.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5667 -5.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4042 -4.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1292 -6.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2792 -6.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8167 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4250 -5.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -5.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -4.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 -6.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1917 -7.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5500 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3292 -4.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 -4.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1750 -3.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5125 -3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2542 -4.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0042 -4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8292 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -3.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5917 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4167 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 -2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 5 7 1 0 0 0 0 6 1 1 0 0 0 0 7 19 2 0 0 0 0 8 1 2 0 0 0 0 9 8 1 0 0 0 0 10 6 1 0 0 0 0 12 2 1 0 0 0 0 13 10 2 0 0 0 0 14 3 1 0 0 0 0 15 18 2 0 0 0 0 16 30 2 0 0 0 0 17 6 2 0 0 0 0 18 16 1 0 0 0 0 19 26 1 0 0 0 0 20 11 1 0 0 0 0 21 8 1 0 0 0 0 22 33 1 0 0 0 0 23 11 2 0 0 0 0 24 11 2 0 0 0 0 25 11 2 0 0 0 0 26 29 2 0 0 0 0 27 21 2 0 0 0 0 28 12 2 0 0 0 0 29 15 1 0 0 0 0 30 27 1 0 0 0 0 31 14 1 0 0 0 0 32 22 1 0 0 0 0 33 16 1 0 0 0 0 34 35 2 0 0 0 0 35 17 1 0 0 0 0 36 1 1 0 0 0 0 37 4 1 0 0 0 0 38 5 1 0 0 0 0 39 5 1 0 0 0 0 40 9 1 0 0 0 0 41 9 1 0 0 0 0 42 12 1 0 0 0 0 43 13 1 0 0 0 0 44 22 1 0 0 0 0 45 22 1 0 0 0 0 46 28 1 0 0 0 0 47 34 1 0 0 0 0 48 42 2 0 0 0 0 49 43 2 0 0 0 0 50 48 1 0 0 0 0 51 47 2 0 0 0 0 9 10 1 0 0 0 0 34 13 1 0 0 0 0 49 51 1 0 0 0 0 15 32 1 0 0 0 0 2 3 2 0 0 0 0 31 28 1 0 0 0 0 46 50 2 0 0 0 0 M CHG 2 1 1 20 -1 M END > (S1178) S1178 > (S1178) 2-((E)-3-{5,5-dimethyl-3-[(E)-3-(1,1,3-trimethyl-1,3,4,5-tetrahydro-2H-benzo[e]indol-2-ylidene)-1-propenyl]-2-cyclohexen-1-ylidene}-1-propenyl)-1,1,3-trimethyl-1H-benzo[e]indolium perchlorate > (S1178) none > (S1178) 205 ?C > (S1178) 905.0 > (S1178) HC; DY > (S1178) true $$$$ -ISIS- 11270914432D 42 48 0 0 0 0 0 0 0 0999 V2000 2.2417 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9417 -3.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 -4.2542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.6625 -4.3792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.0625 -3.0250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.1000 -3.1667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2417 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9167 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2667 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1667 -4.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -3.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7625 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -3.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5417 -3.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 -2.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3875 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 -3.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0792 -3.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -2.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5167 -4.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 -4.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2042 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5500 -3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4625 -5.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7625 -5.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 -2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3917 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2875 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0292 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6792 -1.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4917 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3250 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 11 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 4 1 0 0 0 0 11 17 1 0 0 0 0 12 1 2 0 0 0 0 13 15 1 0 0 0 0 14 13 1 0 0 0 0 15 16 2 0 0 0 0 16 12 1 0 0 0 0 17 14 2 0 0 0 0 18 7 1 0 0 0 0 19 8 1 0 0 0 0 20 9 1 0 0 0 0 21 10 1 0 0 0 0 22 13 2 0 0 0 0 23 24 1 0 0 0 0 24 15 1 0 0 0 0 25 18 1 0 0 0 0 26 19 1 0 0 0 0 27 20 2 0 0 0 0 28 21 2 0 0 0 0 29 3 1 0 0 0 0 30 4 1 0 0 0 0 31 5 1 0 0 0 0 32 5 1 0 0 0 0 33 6 1 0 0 0 0 34 6 1 0 0 0 0 35 18 2 0 0 0 0 36 19 2 0 0 0 0 37 26 2 0 0 0 0 38 25 2 0 0 0 0 39 36 1 0 0 0 0 40 35 1 0 0 0 0 41 40 2 0 0 0 0 42 39 2 0 0 0 0 9 7 2 0 0 0 0 27 25 1 0 0 0 0 14 23 1 0 0 0 0 38 41 1 0 0 0 0 10 8 2 0 0 0 0 26 28 1 0 0 0 0 42 37 1 0 0 0 0 M END > (S1180) S1180 > (S1180) 2,5-bis[(E)-2-(1,1,3-trimethyl-1,3-dihydro-2H-benzo[e]indol-2-ylidene)ethylidene]cyclopentanone > (S1180) none > (S1180) 599.0 > (S1180) HC; DY > (S1180) true $$$$ -ISIS- 11270914432D 50 56 0 0 0 0 0 0 0 0999 V2000 1.4417 -2.5500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.8500 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5917 -2.4417 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.8042 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9792 -1.2542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9125 -1.3042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.1667 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8000 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0792 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 -2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6542 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4417 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6917 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4417 -2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6250 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -4.6167 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 7.1542 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9917 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2500 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 -3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 -3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0292 -3.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4417 -3.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6792 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5375 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4417 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0750 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 -4.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9750 -4.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5417 -4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6792 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1292 -4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 -5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8917 -4.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9625 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 11 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 5 2 0 0 0 0 10 6 1 0 0 0 0 11 16 1 0 0 0 0 12 3 1 0 0 0 0 13 14 2 0 0 0 0 14 17 1 0 0 0 0 15 13 1 0 0 0 0 16 15 2 0 0 0 0 17 12 2 0 0 0 0 18 1 1 0 0 0 0 19 4 1 0 0 0 0 20 13 1 0 0 0 0 21 22 1 0 0 0 0 22 14 1 0 0 0 0 24 6 1 0 0 0 0 25 6 1 0 0 0 0 26 7 1 0 0 0 0 27 7 1 0 0 0 0 28 5 1 0 0 0 0 29 8 1 0 0 0 0 30 10 1 0 0 0 0 31 9 1 0 0 0 0 32 18 1 0 0 0 0 33 18 2 0 0 0 0 34 19 2 0 0 0 0 35 19 1 0 0 0 0 36 20 2 0 0 0 0 37 20 1 0 0 0 0 38 28 2 0 0 0 0 39 29 2 0 0 0 0 40 38 1 0 0 0 0 41 30 2 0 0 0 0 42 33 1 0 0 0 0 43 32 2 0 0 0 0 44 35 2 0 0 0 0 45 36 1 0 0 0 0 46 37 2 0 0 0 0 47 34 1 0 0 0 0 48 42 2 0 0 0 0 49 44 1 0 0 0 0 50 46 1 0 0 0 0 9 7 1 0 0 0 0 48 43 1 0 0 0 0 40 31 2 0 0 0 0 15 21 1 0 0 0 0 50 45 2 0 0 0 0 8 10 2 0 0 0 0 41 39 1 0 0 0 0 49 47 2 0 0 0 0 M CHG 2 1 1 23 -1 M END > (S1182) S1182 > (S1182) 2-((E)-2-{3-[(E)-2-(3,3-dimethyl-1-phenyl-1,3-dihydro-2H-indol-2-ylidene)ethylidene]-2-phenyl-1-cyclopenten-1-yl}ethenyl)-3,3-dimethyl-1-phenyl-3H-indolium chloride > (S1182) None > (S1182) 181-182 ?C > (S1182) 803.0 > (S1182) HC; DY > (S1182) true $$$$ -ISIS- 11270914432D 51 56 0 0 0 0 0 0 0 0999 V2000 1.5750 -5.7875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.2667 -5.9792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 9.5250 -5.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 -5.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 -4.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4250 -4.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1125 -5.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6125 -4.8292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3792 -4.7167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.8292 -5.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -3.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8417 -3.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6667 -5.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9417 -5.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 -3.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6625 -3.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2875 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6500 -5.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7917 -6.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -5.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 -4.3417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.0917 -5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -5.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5125 -5.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0667 -4.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0375 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6750 -4.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -6.5917 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 1.3000 -6.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0875 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 -2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4292 -6.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8417 -4.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8167 -4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 -3.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0625 -5.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3792 -3.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -3.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9042 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6792 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1000 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2625 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3292 -2.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9167 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 -1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 20 2 0 0 0 0 4 1 2 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 4 1 0 0 0 0 10 2 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 13 15 2 0 0 0 0 14 25 2 0 0 0 0 15 14 1 0 0 0 0 16 28 1 0 0 0 0 17 12 2 0 0 0 0 18 7 1 0 0 0 0 19 10 1 0 0 0 0 20 23 1 0 0 0 0 21 4 1 0 0 0 0 22 30 1 0 0 0 0 23 26 2 0 0 0 0 24 21 2 0 0 0 0 25 24 1 0 0 0 0 26 13 1 0 0 0 0 27 19 2 0 0 0 0 28 18 2 0 0 0 0 29 22 1 0 0 0 0 30 14 1 0 0 0 0 32 1 1 0 0 0 0 33 17 1 0 0 0 0 34 16 1 0 0 0 0 35 2 1 0 0 0 0 36 8 1 0 0 0 0 37 8 1 0 0 0 0 38 9 1 0 0 0 0 39 9 1 0 0 0 0 40 22 1 0 0 0 0 41 22 1 0 0 0 0 42 33 2 0 0 0 0 43 33 1 0 0 0 0 44 34 2 0 0 0 0 45 34 1 0 0 0 0 46 43 2 0 0 0 0 47 44 1 0 0 0 0 48 45 2 0 0 0 0 49 42 1 0 0 0 0 50 46 1 0 0 0 0 51 48 1 0 0 0 0 9 5 1 0 0 0 0 11 16 2 0 0 0 0 51 47 2 0 0 0 0 13 29 1 0 0 0 0 6 10 2 0 0 0 0 27 17 1 0 0 0 0 50 49 2 0 0 0 0 M CHG 2 1 1 31 -1 M END > (S1197) S1197 > (S1197) 2-((E)-3-{5,5-dimethyl-3-[(E)-3-(1,3,3-trimethyl-5-phenyl-1,3-dihydro-2H-indol-2-ylidene)-1-propenyl]-2-cyclohexen-1-ylidene}-1-propenyl)-1,3,3-trimethyl-5-phenyl-3H-indolium iodide > (S1197) none > (S1197) 233 ?C > (S1197) 895.0 > (S1197) HC; DY > (S1197) true $$$$ -ISIS- 11270914432D 32 36 0 0 0 0 0 0 0 0999 V2000 2.3042 -3.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9125 -1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 -3.6292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.6292 -2.3792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.9417 -2.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0667 -1.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2292 -1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 -3.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1917 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8875 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 -2.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4667 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8042 -1.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -3.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -3.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7250 -3.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 -3.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0542 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 -1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3667 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0625 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 -4.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5292 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 -2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1875 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 11 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 15 1 0 0 0 0 10 1 2 0 0 0 0 11 17 1 0 0 0 0 12 6 1 0 0 0 0 13 5 1 0 0 0 0 14 9 1 0 0 0 0 15 16 2 0 0 0 0 16 10 1 0 0 0 0 17 14 2 0 0 0 0 18 9 2 0 0 0 0 19 15 1 0 0 0 0 20 19 1 0 0 0 0 21 4 1 0 0 0 0 22 3 1 0 0 0 0 23 7 1 0 0 0 0 24 8 1 0 0 0 0 25 13 1 0 0 0 0 26 12 1 0 0 0 0 27 21 1 0 0 0 0 28 22 1 0 0 0 0 29 23 2 0 0 0 0 30 24 2 0 0 0 0 31 25 2 0 0 0 0 32 26 2 0 0 0 0 7 13 2 0 0 0 0 29 31 1 0 0 0 0 14 20 1 0 0 0 0 8 12 2 0 0 0 0 32 30 1 0 0 0 0 M END > (S1200) S1200 > (S1200) 2,5-bis{(E)-2-[3-ethyl-1,3-benzoxazol-2(3H)-ylidene]ethylidene}cyclopentanone > (S1200) none > (S1200) 213 ?C > (S1200) HC; DY > (S1200) true $$$$ -ISIS- 11270914432D 33 37 0 0 0 0 0 0 0 0999 V2000 8.1125 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 -1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 -2.2792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.8500 -2.3375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.2042 -1.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 -1.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4167 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3875 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0125 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -1.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5750 -3.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9417 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2417 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4417 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2167 -3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 -3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7750 -3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6667 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2250 -1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2625 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 10 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 15 1 0 0 0 0 10 17 1 0 0 0 0 11 1 2 0 0 0 0 12 5 1 0 0 0 0 13 6 1 0 0 0 0 14 9 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 17 14 2 0 0 0 0 18 9 2 0 0 0 0 19 3 1 0 0 0 0 20 4 1 0 0 0 0 21 27 1 0 0 0 0 22 15 1 0 0 0 0 23 7 1 0 0 0 0 24 8 1 0 0 0 0 25 12 1 0 0 0 0 26 13 1 0 0 0 0 27 22 1 0 0 0 0 28 19 1 0 0 0 0 29 20 1 0 0 0 0 30 24 2 0 0 0 0 31 23 2 0 0 0 0 32 26 2 0 0 0 0 33 25 2 0 0 0 0 8 12 2 0 0 0 0 33 30 1 0 0 0 0 21 14 1 0 0 0 0 7 13 2 0 0 0 0 31 32 1 0 0 0 0 M END > (S1201) S1201 > (S1201) 2,6-bis{(E)-2-[3-ethyl-1,3-benzoxazol-2(3H)-ylidene]ethylidene}cyclohexanone > (S1201) none > (S1201) 208-209 ?C > (S1201) HC; DY > (S1201) true $$$$ -ISIS- 11270914432D 50 53 0 0 0 0 0 0 0 0999 V2000 1.8542 -2.8042 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.8917 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 -3.6250 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.3000 -2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6042 -2.8875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.2167 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0667 -1.6667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -1.6542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8792 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 -2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0375 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1750 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3542 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5167 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1792 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9583 -4.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 -4.3417 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4542 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5333 -3.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6583 -2.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9583 -4.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6708 -3.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 -0.0417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.6750 -0.3250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6875 -3.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 -1.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3417 -1.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6708 -5.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3833 -4.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3833 -4.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3417 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -4.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0958 -5.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8042 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1750 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3208 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0167 -4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -4.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 14 2 0 0 0 0 3 1 2 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 6 1 0 0 0 0 8 2 1 0 0 0 0 9 3 1 0 0 0 0 10 5 2 0 0 0 0 11 8 1 0 0 0 0 12 5 1 0 0 0 0 13 7 1 0 0 0 0 14 24 1 0 0 0 0 15 11 1 0 0 0 0 16 10 1 0 0 0 0 17 3 1 0 0 0 0 18 12 2 0 0 0 0 19 13 2 0 0 0 0 20 18 1 0 0 0 0 21 15 2 0 0 0 0 22 4 1 0 0 0 0 23 4 1 0 0 0 0 24 28 2 0 0 0 0 25 17 2 0 0 0 0 26 4 2 0 0 0 0 27 4 2 0 0 0 0 28 25 1 0 0 0 0 29 1 1 0 0 0 0 30 22 1 0 0 0 0 31 22 2 0 0 0 0 32 20 1 0 0 0 0 33 21 1 0 0 0 0 34 6 1 0 0 0 0 35 18 1 0 0 0 0 36 19 1 0 0 0 0 37 30 2 0 0 0 0 38 31 1 0 0 0 0 39 38 2 0 0 0 0 40 44 1 0 0 0 0 41 28 1 0 0 0 0 42 33 1 0 0 0 0 43 32 1 0 0 0 0 44 50 1 0 0 0 0 45 39 1 0 0 0 0 46 36 1 0 0 0 0 47 35 1 0 0 0 0 48 29 1 0 0 0 0 49 34 1 0 0 0 0 50 41 1 0 0 0 0 10 9 1 0 0 0 0 20 16 2 0 0 0 0 7 11 2 0 0 0 0 21 19 1 0 0 0 0 37 39 1 0 0 0 0 M CHG 2 1 1 23 -1 M END > (S1204) S1204 > (S1204) 3-ethyl-2-[(1E,3E)-5-[3-ethyl-5-methoxy-6-(methylsulfanyl)-1,3-benzothiazol-2(3H)-ylidene]-3-(3-hydroxypropyl)-1,3-pentadienyl]-5-methoxy-6-(methylsulfanyl)-1,3-benzothiazol-3-ium 4-methylbenzenesulfo nate > (S1204) none > (S1204) 209 ?C > (S1204) 697.0 > (S1204) HC; DY > (S1204) true $$$$ -ISIS- 11270914432D 42 44 0 0 0 0 0 0 0 0999 V2000 1.6667 -2.7875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.7000 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4125 -2.8667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.0292 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8750 -1.6500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3208 -1.6375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6875 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8500 -2.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1667 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3250 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1333 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9875 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2875 -4.0083 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 1.5125 -3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1375 -0.0250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.4792 -0.3042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4917 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1458 -1.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 -1.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 -5.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 -4.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9125 -4.9917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -4.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8250 -4.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1500 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6167 -1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 13 2 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 5 1 0 0 0 0 7 2 1 0 0 0 0 8 3 1 0 0 0 0 9 4 2 0 0 0 0 10 7 1 0 0 0 0 11 4 1 0 0 0 0 12 6 1 0 0 0 0 13 21 1 0 0 0 0 14 9 1 0 0 0 0 15 10 1 0 0 0 0 16 3 1 0 0 0 0 17 12 2 0 0 0 0 18 11 2 0 0 0 0 19 15 2 0 0 0 0 20 18 1 0 0 0 0 21 23 2 0 0 0 0 22 16 2 0 0 0 0 23 22 1 0 0 0 0 25 1 1 0 0 0 0 26 20 1 0 0 0 0 27 19 1 0 0 0 0 28 5 1 0 0 0 0 29 17 1 0 0 0 0 30 18 1 0 0 0 0 31 39 1 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 34 23 1 0 0 0 0 35 25 1 0 0 0 0 36 28 1 0 0 0 0 37 26 1 0 0 0 0 38 27 1 0 0 0 0 39 42 1 0 0 0 0 40 30 1 0 0 0 0 41 29 1 0 0 0 0 42 34 1 0 0 0 0 9 8 1 0 0 0 0 20 14 2 0 0 0 0 6 10 2 0 0 0 0 19 17 1 0 0 0 0 M CHG 2 1 1 24 -1 M END > (S1215) S1215 > (S1215) 3-(2-hydroxyethyl)-2-[(1E,3E)-5-[3-(2-hydroxyethyl)-5-methoxy-6-(methylsulfanyl)-1,3-benzothiazol-2(3H)-ylidene]-3-(3-hydroxypropyl)-1,3-pentadienyl]-5-methoxy-6-(methylsulfanyl)-1,3-benzothiazol-3-iu m iodide > (S1215) none > (S1215) 198-199 ?C > (S1215) 699.0 > (S1215) HC; DY > (S1215) true $$$$ -ISIS- 11270914432D 48 53 0 0 0 0 0 0 0 0999 V2000 1.8125 -3.0292 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.2000 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7792 -5.6500 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 8.8292 -3.0542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.4917 -1.7750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 -1.7875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 -2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5250 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3167 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4292 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6875 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9125 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 -6.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1917 -6.3667 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.4917 -5.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3750 -4.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3167 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8000 -3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -3.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 -6.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -5.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7917 -3.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -7.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -6.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -6.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3292 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9042 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0292 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -7.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -4.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0542 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9167 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7042 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 13 2 0 0 0 0 3 1 2 0 0 0 0 5 2 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 1 1 0 0 0 0 9 14 2 0 0 0 0 10 5 1 0 0 0 0 11 8 2 0 0 0 0 12 6 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 9 1 0 0 0 0 16 3 1 0 0 0 0 17 15 2 0 0 0 0 18 16 2 0 0 0 0 19 4 1 0 0 0 0 20 4 1 0 0 0 0 21 4 2 0 0 0 0 22 4 2 0 0 0 0 23 9 1 0 0 0 0 24 25 1 0 0 0 0 25 14 1 0 0 0 0 26 1 1 0 0 0 0 27 19 1 0 0 0 0 28 19 2 0 0 0 0 29 5 1 0 0 0 0 30 27 2 0 0 0 0 31 28 1 0 0 0 0 32 31 2 0 0 0 0 33 8 1 0 0 0 0 34 10 1 0 0 0 0 35 12 1 0 0 0 0 36 11 1 0 0 0 0 37 23 2 0 0 0 0 38 23 1 0 0 0 0 39 32 1 0 0 0 0 40 26 1 0 0 0 0 41 29 1 0 0 0 0 42 34 2 0 0 0 0 43 33 2 0 0 0 0 44 35 2 0 0 0 0 45 43 1 0 0 0 0 46 37 1 0 0 0 0 47 38 2 0 0 0 0 48 47 1 0 0 0 0 11 7 1 0 0 0 0 45 36 2 0 0 0 0 15 24 1 0 0 0 0 48 46 2 0 0 0 0 10 12 2 0 0 0 0 44 42 1 0 0 0 0 30 32 1 0 0 0 0 M CHG 2 1 1 20 -1 M END > (S1218) S1218 > (S1218) 3-ethyl-2-[(E)-2-(3-{(E)-2-[3-ethyl-1,3-benzothiazol-2(3H)-ylidene]ethylidene}-2-phenyl-1-cyclopenten-1-yl)ethenyl]-1,3-benzothiazol-3-ium 4-methylbenzenesulfonate > (S1218) none > (S1218) 219-220 ?C > (S1218) 808.0 > (S1218) HC; DY > (S1218) Benzothiazolium, 3-ethyl-2-[2-[3-[(3-ethyl-2(3H)-benzothiazolylidene)ethylidene]-2-phenyl-1-cyclopenten-1-yl]ethenyl]-, salt with 4-methylbenzenesulfonic acid (1:1) (9CI) > (S1218) true $$$$ -ISIS- 07201111452D 28 30 0 0 0 0 0 0 0 0999 V2000 3.0167 -3.6542 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.6125 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3167 -3.8042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.7917 -2.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 -2.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -3.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9292 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6167 -2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 -3.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -3.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -3.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 -4.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3917 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7542 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1167 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7167 -5.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2542 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9417 -1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 -5.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 -5.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -5.5042 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 2 11 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 7 2 0 0 0 0 10 5 1 0 0 0 0 11 13 1 0 0 0 0 12 3 1 0 0 0 0 13 12 2 0 0 0 0 14 1 1 0 0 0 0 15 4 1 0 0 0 0 16 7 1 0 0 0 0 17 8 1 0 0 0 0 18 9 1 0 0 0 0 19 10 1 0 0 0 0 20 14 1 0 0 0 0 21 15 1 0 0 0 0 22 17 2 0 0 0 0 23 16 2 0 0 0 0 24 19 2 0 0 0 0 25 23 1 0 0 0 0 26 20 1 0 0 0 0 27 21 1 0 0 0 0 6 9 1 0 0 0 0 18 25 2 0 0 0 0 10 8 2 0 0 0 0 22 24 1 0 0 0 0 M CHG 2 1 1 28 -1 M END > (S1228) S1228 > (S1228) 3-propyl-2-{(E)-3-[3-propyl-1,3-benzoxazol-2(3H)-ylidene]-1-propenyl}-1,3-benzoxazol-3-ium iodide > (S1228) 53213-79-9 > (S1228) DY > (S1228) true $$$$ -ISIS- 11270914432D 30 32 0 0 0 0 0 0 0 0999 V2000 -4.7583 1.6125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8333 1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1750 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2625 1.6625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.7208 2.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2583 2.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2042 2.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8917 2.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6083 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9458 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4958 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8333 0.5083 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 -4.8708 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8458 2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2208 3.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 3.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4875 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1792 2.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9375 3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8708 3.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5958 0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5958 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 11 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 7 2 0 0 0 0 10 5 1 0 0 0 0 11 13 1 0 0 0 0 12 3 1 0 0 0 0 13 15 2 0 0 0 0 14 12 2 0 0 0 0 15 14 1 0 0 0 0 17 1 1 0 0 0 0 18 4 1 0 0 0 0 19 7 1 0 0 0 0 20 8 1 0 0 0 0 21 9 1 0 0 0 0 22 10 1 0 0 0 0 23 17 1 0 0 0 0 24 18 1 0 0 0 0 25 20 2 0 0 0 0 26 19 2 0 0 0 0 27 22 2 0 0 0 0 28 26 1 0 0 0 0 29 23 1 0 0 0 0 30 24 1 0 0 0 0 9 6 1 0 0 0 0 28 21 2 0 0 0 0 8 10 2 0 0 0 0 27 25 1 0 0 0 0 M CHG 2 1 1 16 -1 M END > (S1229) S1229 > (S1229) 3-propyl-2-{(1E,3E)-5-[3-propyl-1,3-benzoxazol-2(3H)-ylidene]-1,3-pentadienyl}-1,3-benzoxazol-3-ium iodide > (S1229) 53213-90-4 > (S1229) DY > (S1229) true $$$$ -ISIS- 07201111452D 31 34 0 0 0 0 0 0 0 0999 V2000 3.1167 -3.4000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.7042 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4542 -3.3167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.7917 -2.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 -2.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0125 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 -2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6000 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -4.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0417 -4.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8417 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0125 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 -4.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4542 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 -6.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4625 -6.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0500 -5.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -5.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2542 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8417 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 -6.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0542 -6.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 11 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 7 2 0 0 0 0 10 5 1 0 0 0 0 11 13 1 0 0 0 0 12 3 1 0 0 0 0 13 12 2 0 0 0 0 14 1 1 0 0 0 0 15 4 1 0 0 0 0 16 7 1 0 0 0 0 17 8 1 0 0 0 0 18 9 1 0 0 0 0 19 10 1 0 0 0 0 20 14 1 0 0 0 0 21 15 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 24 21 1 0 0 0 0 25 20 1 0 0 0 0 26 16 2 0 0 0 0 27 17 2 0 0 0 0 28 19 2 0 0 0 0 29 26 1 0 0 0 0 30 22 1 0 0 0 0 31 23 1 0 0 0 0 6 9 1 0 0 0 0 18 29 2 0 0 0 0 10 8 2 0 0 0 0 27 28 1 0 0 0 0 M CHG 1 1 1 M END > (S1230) S1230 > (S1230) 3-pentyl-2-{(E)-3-[3-pentyl-1,3-benzoxazol-2(3H)-ylidene]-1-propenyl}-1,3-benzoxazol-3-ium iodide > (S1230) 60031-82-5 > (S1230) DY > (S1230) true $$$$ -ISIS- 11270914432D 32 34 0 0 0 0 0 0 0 0999 V2000 2.7417 -2.4542 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3542 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0667 -2.5375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.5292 -1.3167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -1.3042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6792 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6375 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9250 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -4.0792 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 2.5917 -3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 -3.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5042 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8167 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4792 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 -5.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 -5.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -4.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5625 -4.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9792 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6417 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -5.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 -5.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 11 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 7 2 0 0 0 0 10 5 1 0 0 0 0 11 13 1 0 0 0 0 12 3 1 0 0 0 0 13 12 2 0 0 0 0 15 1 1 0 0 0 0 16 4 1 0 0 0 0 17 7 1 0 0 0 0 18 8 1 0 0 0 0 19 10 1 0 0 0 0 20 9 1 0 0 0 0 21 15 1 0 0 0 0 22 16 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 25 21 1 0 0 0 0 26 22 1 0 0 0 0 27 17 2 0 0 0 0 28 18 2 0 0 0 0 29 27 1 0 0 0 0 30 19 2 0 0 0 0 31 23 1 0 0 0 0 32 24 1 0 0 0 0 9 6 1 0 0 0 0 29 20 2 0 0 0 0 8 10 2 0 0 0 0 30 28 1 0 0 0 0 M CHG 2 1 1 14 -1 M END > (S1233) S1233 > (S1233) 3-pentyl-2-{(E)-3-[3-pentyl-1,3-benzothiazol-2(3H)-ylidene]-1-propenyl}-1,3-benzothiazol-3-ium iodide > (S1233) 53213-86-8 > (S1233) 210-211 ?C > (S1233) HC; DY > (S1233) Benzothiazolium, 3-pentyl-2-[3-(3-pentyl-2(3H)-benzothiazolylidene)-1-propenyl]-, iodide (9CI); 3,3'-Dipentylthiacarbocyanine iodide > (S1233) true $$$$ -ISIS- 11270914432D 34 36 0 0 0 0 0 0 0 0999 V2000 -4.8125 2.2333 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8750 2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2250 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 2.0083 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.7083 2.9708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2708 3.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2333 2.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 2.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8958 3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 3.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6833 2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9875 2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1000 2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5583 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0417 0.6583 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 -4.9583 1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2875 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8750 2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2042 3.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 3.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4958 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1750 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6458 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1792 3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8458 3.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3292 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 11 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 7 2 0 0 0 0 10 5 1 0 0 0 0 11 13 1 0 0 0 0 12 3 1 0 0 0 0 13 15 2 0 0 0 0 14 12 2 0 0 0 0 15 14 1 0 0 0 0 17 1 1 0 0 0 0 18 4 1 0 0 0 0 19 7 1 0 0 0 0 20 8 1 0 0 0 0 21 9 1 0 0 0 0 22 10 1 0 0 0 0 23 17 1 0 0 0 0 24 18 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 27 23 1 0 0 0 0 28 24 1 0 0 0 0 29 20 2 0 0 0 0 30 19 2 0 0 0 0 31 22 2 0 0 0 0 32 30 1 0 0 0 0 33 25 1 0 0 0 0 34 26 1 0 0 0 0 9 6 1 0 0 0 0 32 21 2 0 0 0 0 8 10 2 0 0 0 0 31 29 1 0 0 0 0 M CHG 2 1 1 16 -1 M END > (S1234) S1234 > (S1234) 3-pentyl-2-{(1E,3E)-5-[3-pentyl-1,3-benzoxazol-2(3H)-ylidene]-1,3-pentadienyl}-1,3-benzoxazol-3-ium iodide > (S1234) 53213-92-6 > (S1234) DY > (S1234) true $$$$ -ISIS- 11270914432D 42 45 0 0 0 0 0 0 0 0999 V2000 2.1917 -2.0750 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.9042 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5917 -2.5042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.1292 -1.2625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -1.1667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 -3.5625 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.9875 -4.6125 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.1000 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4125 -1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2375 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9542 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 -2.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9417 -3.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 -3.1667 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.1667 -4.6500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3125 -3.9542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 -4.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0375 -5.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8167 -4.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0125 -4.9167 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 4.8792 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0500 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2583 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4792 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7250 -4.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2917 -4.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0125 -5.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2917 -6.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5792 -4.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4375 -4.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5792 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3000 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 0.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 9 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 12 1 0 0 0 0 10 3 1 0 0 0 0 11 1 1 0 0 0 0 12 10 2 0 0 0 0 13 4 1 0 0 0 0 14 11 2 0 0 0 0 15 5 1 0 0 0 0 16 1 1 0 0 0 0 17 16 1 0 0 0 0 18 19 1 0 0 0 0 19 4 1 0 0 0 0 20 7 1 0 0 0 0 21 8 1 0 0 0 0 22 7 2 0 0 0 0 23 7 2 0 0 0 0 24 8 2 0 0 0 0 25 8 2 0 0 0 0 27 28 1 0 0 0 0 28 10 1 0 0 0 0 29 11 1 0 0 0 0 30 13 1 0 0 0 0 31 14 1 0 0 0 0 32 15 1 0 0 0 0 33 26 1 0 0 0 0 34 26 1 0 0 0 0 35 26 1 0 0 0 0 36 35 1 0 0 0 0 37 34 1 0 0 0 0 38 33 1 0 0 0 0 39 30 2 0 0 0 0 40 29 2 0 0 0 0 41 32 2 0 0 0 0 42 40 1 0 0 0 0 6 14 1 0 0 0 0 42 31 2 0 0 0 0 9 27 1 0 0 0 0 13 15 2 0 0 0 0 41 39 1 0 0 0 0 M CHG 4 1 1 20 -1 21 -1 26 1 M END > (S1235) S1235 > (S1235) N,N-diethyl-1-ethanaminium 2-(2-{3-[3-(2-sulfonatoethyl)-1,3-benzothiazol-3-ium-2-yl]-2-cyclopenten-1-ylidene}-1,3-benzothiazol-3-yl)-1-ethanesulfonate > (S1235) none > (S1235) 222-223 ?C > (S1235) 614.0 > (S1235) HC; DY > (S1235) true $$$$ -ISIS- 11270914432D 31 32 0 0 0 0 0 0 0 0999 V2000 8.1000 -2.8167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.7542 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4875 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9417 -2.1625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 -4.2542 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.7667 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 -4.2375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.7625 -3.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 -3.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 -4.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1667 -1.3542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6875 -3.5417 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.8208 -3.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5125 -4.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5792 -4.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3375 -2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6250 -3.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9125 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 -4.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 -4.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 -5.9750 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1.0417 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4417 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 -1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 23 1 0 0 0 0 6 3 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 19 2 0 0 0 0 11 12 2 0 0 0 0 12 10 1 0 0 0 0 13 2 2 0 0 0 0 14 5 1 0 0 0 0 15 5 2 0 0 0 0 16 5 2 0 0 0 0 17 6 2 0 0 0 0 18 3 2 0 0 0 0 19 21 1 0 0 0 0 20 17 1 0 0 0 0 21 20 2 0 0 0 0 22 1 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 7 1 0 0 0 0 27 8 1 0 0 0 0 28 9 1 0 0 0 0 29 22 1 0 0 0 0 30 28 2 0 0 0 0 31 30 1 0 0 0 0 6 4 1 0 0 0 0 7 8 1 0 0 0 0 27 31 2 0 0 0 0 M CHG 2 14 -1 26 1 M END > (S1240) S1240 > (S1240) sodium 3-[(4E)-4-[(2E,4Z)-4-(3-ethyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)but-2-enylidene]quinolin-1(4H)-yl]propane-1-sulfonate > (S1240) 68107-18-6 > (S1240) 177-178 ?C > (S1240) HC; DY > (S1240) 1(4H)-Quinolinepropanesulfonic acid, 4-[4-(3-ethyl-4-oxo-2-thioxo-5-thiazolidinylidene)-2-butenylidene]-, sodium salt (9CI); NK 2495 > (S1240) true $$$$ -ISIS- 11270914432D 35 37 0 0 0 0 0 0 0 0999 V2000 3.0500 -2.6500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5292 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8917 -3.3042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 -1.3167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2667 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6125 -2.8917 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.1875 -3.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4792 -2.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3042 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4917 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3167 -0.5542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.7667 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0125 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0792 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0792 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8417 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2542 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2542 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7167 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7375 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0625 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -4.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -5.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 5 2 1 0 0 0 0 6 3 2 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 4 1 0 0 0 0 10 4 2 0 0 0 0 11 4 2 0 0 0 0 12 4 2 0 0 0 0 13 19 1 0 0 0 0 14 13 1 0 0 0 0 15 8 2 0 0 0 0 16 15 1 0 0 0 0 17 16 2 0 0 0 0 18 24 1 0 0 0 0 19 25 2 0 0 0 0 20 17 1 0 0 0 0 21 5 1 0 0 0 0 22 5 1 0 0 0 0 23 3 1 0 0 0 0 24 20 2 0 0 0 0 25 20 1 0 0 0 0 26 6 1 0 0 0 0 27 14 1 0 0 0 0 28 14 1 0 0 0 0 29 7 2 0 0 0 0 30 7 1 0 0 0 0 31 23 2 0 0 0 0 32 31 1 0 0 0 0 33 30 2 0 0 0 0 34 29 1 0 0 0 0 35 33 1 0 0 0 0 6 5 1 0 0 0 0 35 34 2 0 0 0 0 32 26 2 0 0 0 0 13 18 2 0 0 0 0 M CHG 2 1 1 9 -1 M END > (S1244) S1244 > (S1244) 2-{(1E,3E)-4-[4-(dimethylamino)phenyl]-1,3-butadienyl}-3,3-dimethyl-1-phenyl-3H-indolium perchlorate > (S1244) 43217-07-8 > (S1244) 158-159 ?C > (S1244) 644.0 > (S1244) HC; DY > (S1244) 3H-Indolium, 2-[4-[4-(dimethylamino)phenyl]-1,3-butadienyl]-3,3-dimethyl-1-phenyl-, perchlorate (9CI); 2-(4-p-Dimethylaminophenyl-1,3-butadienyl)-3,3-dimethyl-1-phenylindolinium perchlorate; PK 4255 > (S1244) true $$$$ -ISIS- 11270914432D 47 52 0 0 0 0 0 0 0 0999 V2000 4.2917 -1.2042 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5000 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.0458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.4625 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7542 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6417 -1.8917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.5542 -3.9917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -3.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5750 -0.9375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7750 -2.4167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.3917 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9542 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2792 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -3.5792 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.1042 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -4.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 -3.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -4.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3375 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6917 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9042 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6250 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7542 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 -4.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4917 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6375 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4292 -3.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9917 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 -4.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 -4.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 22 2 0 0 0 0 7 16 1 0 0 0 0 8 6 1 0 0 0 0 10 7 2 0 0 0 0 11 6 1 0 0 0 0 12 7 1 0 0 0 0 13 8 1 0 0 0 0 14 4 1 0 0 0 0 15 11 1 0 0 0 0 16 14 2 0 0 0 0 17 10 1 0 0 0 0 18 12 1 0 0 0 0 19 5 1 0 0 0 0 20 2 1 0 0 0 0 21 9 1 0 0 0 0 22 29 1 0 0 0 0 23 3 1 0 0 0 0 24 9 2 0 0 0 0 25 9 2 0 0 0 0 26 9 2 0 0 0 0 27 16 1 0 0 0 0 28 20 2 0 0 0 0 29 31 2 0 0 0 0 30 1 1 0 0 0 0 31 28 1 0 0 0 0 32 8 1 0 0 0 0 33 13 1 0 0 0 0 34 15 1 0 0 0 0 35 17 1 0 0 0 0 36 18 1 0 0 0 0 37 23 1 0 0 0 0 38 23 2 0 0 0 0 39 30 1 0 0 0 0 40 32 1 0 0 0 0 41 33 2 0 0 0 0 42 34 2 0 0 0 0 43 35 2 0 0 0 0 44 36 2 0 0 0 0 45 38 1 0 0 0 0 46 37 2 0 0 0 0 47 45 2 0 0 0 0 5 3 1 0 0 0 0 27 19 2 0 0 0 0 17 18 2 0 0 0 0 47 46 1 0 0 0 0 43 44 1 0 0 0 0 13 15 2 0 0 0 0 42 41 1 0 0 0 0 M CHG 2 1 1 21 -1 M END > (S1245) S1245 > (S1245) 6-(1,3-benzothiazol-2-yl)-1-ethyl-2-{(1E,3E)-5-[3-ethyl-1,3-benzothiazol-2(3H)-ylidene]-1,3-pentadienyl}-3-phenyl-3H-benzimidazol-1-ium perchlorate > (S1245) none > (S1245) 184-185 ?C > (S1245) 629.0 > (S1245) HC; DY > (S1245) true $$$$ -ISIS- 11270914432D 48 53 0 0 0 0 0 0 0 0999 V2000 4.1167 -1.5292 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.3167 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -0.2875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.2917 -1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6542 -2.1667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.9792 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5792 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8000 -4.8000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 -3.5667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3417 -1.0167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6250 -2.7917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.4542 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8792 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -4.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 -3.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1625 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0917 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5167 -4.3833 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.9250 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 -5.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 -4.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -5.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1625 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5042 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0417 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1625 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3625 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8500 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7042 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 -4.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 -3.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1042 -2.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6792 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 -5.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 1.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 7 1 0 0 0 0 6 4 2 0 0 0 0 7 22 2 0 0 0 0 8 16 1 0 0 0 0 10 8 2 0 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 13 5 1 0 0 0 0 14 11 1 0 0 0 0 15 4 1 0 0 0 0 16 15 2 0 0 0 0 17 10 1 0 0 0 0 18 12 1 0 0 0 0 19 6 1 0 0 0 0 20 2 1 0 0 0 0 21 9 1 0 0 0 0 22 29 1 0 0 0 0 23 3 1 0 0 0 0 24 9 2 0 0 0 0 25 9 2 0 0 0 0 26 9 2 0 0 0 0 27 16 1 0 0 0 0 28 20 2 0 0 0 0 29 31 2 0 0 0 0 30 1 1 0 0 0 0 31 28 1 0 0 0 0 32 5 1 0 0 0 0 33 11 1 0 0 0 0 34 11 1 0 0 0 0 35 13 1 0 0 0 0 36 14 1 0 0 0 0 37 17 1 0 0 0 0 38 18 1 0 0 0 0 39 23 1 0 0 0 0 40 23 2 0 0 0 0 41 30 1 0 0 0 0 42 36 2 0 0 0 0 43 35 2 0 0 0 0 44 38 2 0 0 0 0 45 37 2 0 0 0 0 46 39 2 0 0 0 0 47 40 1 0 0 0 0 48 47 2 0 0 0 0 6 3 1 0 0 0 0 27 19 2 0 0 0 0 17 18 2 0 0 0 0 48 46 1 0 0 0 0 45 44 1 0 0 0 0 13 14 2 0 0 0 0 42 43 1 0 0 0 0 M CHG 2 1 1 21 -1 M END > (S1246) S1246 > (S1246) 6-(1,3-benzothiazol-2-yl)-1-ethyl-3-phenyl-2-[(1E,3E)-5-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-1,3-pentadienyl]-3H-benzimidazol-1-ium perchlorate > (S1246) none > (S1246) 253-254 ?C > (S1246) 593.0 > (S1246) HC; DY > (S1246) true $$$$ -ISIS- 11270914432D 51 55 0 0 0 0 0 0 0 0999 V2000 4.1500 -0.6750 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8917 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8125 0.4750 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 11.4042 -0.5917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 10.6250 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6292 -2.9167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.6250 0.4833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.8875 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4042 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7625 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6125 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9042 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3500 -2.5125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4417 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6250 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -3.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2167 -2.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0417 -3.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7625 1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 -0.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1917 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0417 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7625 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4750 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 1.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8292 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8000 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7042 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7417 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4250 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2167 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3167 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0417 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0417 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5625 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1125 2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2542 -2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6417 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9500 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0625 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7250 2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 17 2 0 0 0 0 6 1 1 0 0 0 0 7 6 2 0 0 0 0 9 5 1 0 0 0 0 10 4 1 0 0 0 0 11 9 1 0 0 0 0 12 6 1 0 0 0 0 13 12 2 0 0 0 0 14 13 1 0 0 0 0 15 7 1 0 0 0 0 16 2 1 0 0 0 0 17 27 1 0 0 0 0 18 8 1 0 0 0 0 19 3 1 0 0 0 0 20 4 1 0 0 0 0 21 8 2 0 0 0 0 22 8 2 0 0 0 0 23 8 2 0 0 0 0 24 13 1 0 0 0 0 25 14 2 0 0 0 0 26 16 2 0 0 0 0 27 31 2 0 0 0 0 28 1 1 0 0 0 0 29 26 1 0 0 0 0 30 29 2 0 0 0 0 31 30 1 0 0 0 0 32 14 1 0 0 0 0 33 9 1 0 0 0 0 34 9 1 0 0 0 0 35 10 1 0 0 0 0 36 11 1 0 0 0 0 37 20 1 0 0 0 0 38 19 2 0 0 0 0 39 19 1 0 0 0 0 40 20 2 0 0 0 0 41 32 1 0 0 0 0 42 28 1 0 0 0 0 43 35 2 0 0 0 0 44 36 2 0 0 0 0 45 41 1 0 0 0 0 46 40 1 0 0 0 0 47 37 2 0 0 0 0 48 39 2 0 0 0 0 49 38 1 0 0 0 0 50 46 2 0 0 0 0 51 48 1 0 0 0 0 7 3 1 0 0 0 0 24 15 2 0 0 0 0 49 51 2 0 0 0 0 10 11 2 0 0 0 0 44 43 1 0 0 0 0 50 47 1 0 0 0 0 M CHG 2 1 1 18 -1 M END > (S1247) S1247 > (S1247) 2-[(1E,3E,5E)-7-(3,3-dimethyl-1-phenyl-1,3-dihydro-2H-indol-2-ylidene)-1,3,5-heptatrienyl]-6-(ethoxycarbonyl)-1-ethyl-3-phenyl-3H-benzimidazol-1-ium perchlorate > (S1247) none > (S1247) 600.0 > (S1247) HC; DY > (S1247) true $$$$ -ISIS- 11270914432D 30 33 0 0 0 0 0 0 0 0999 V2000 3.1500 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 -3.8542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.2125 -3.7417 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.4292 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -2.6917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.4125 -2.6792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8417 -3.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6917 -3.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 -2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2000 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 -3.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7167 -3.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -3.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 -2.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 -4.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4750 -4.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 -2.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5417 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5042 -2.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 -3.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5167 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8250 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3292 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 -2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 -1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 12 2 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 2 1 0 0 0 0 8 3 1 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 11 1 2 0 0 0 0 12 14 1 0 0 0 0 13 11 1 0 0 0 0 14 15 2 0 0 0 0 15 13 1 0 0 0 0 16 13 2 0 0 0 0 17 2 1 0 0 0 0 18 3 1 0 0 0 0 19 5 1 0 0 0 0 20 5 1 0 0 0 0 21 6 1 0 0 0 0 22 6 1 0 0 0 0 23 8 1 0 0 0 0 24 7 1 0 0 0 0 25 10 1 0 0 0 0 26 9 1 0 0 0 0 27 23 2 0 0 0 0 28 25 2 0 0 0 0 29 24 2 0 0 0 0 30 26 2 0 0 0 0 7 9 2 0 0 0 0 29 30 1 0 0 0 0 8 10 2 0 0 0 0 28 27 1 0 0 0 0 M END > (S1248) S1248 > (S1248) (E)-1,5-bis(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-3-penten-2-one > (S1248) none > (S1248) 216 ?C > (S1248) 473.0 > (S1248) HC; DY > (S1248) true $$$$ -ISIS- 11270914432D 28 31 0 0 0 0 0 0 0 0999 V2000 3.2042 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4792 -3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -3.7417 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.2125 -3.5750 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.0917 -2.5542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6125 -2.3875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -3.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -3.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8000 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4292 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 -3.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -3.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 -4.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3417 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6167 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8875 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 -5.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6917 -4.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0750 -2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7125 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 12 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 1 2 0 0 0 0 8 3 1 0 0 0 0 9 4 1 0 0 0 0 10 5 1 0 0 0 0 11 6 1 0 0 0 0 12 14 1 0 0 0 0 13 7 1 0 0 0 0 14 15 2 0 0 0 0 15 13 1 0 0 0 0 16 13 2 0 0 0 0 17 3 1 0 0 0 0 18 4 1 0 0 0 0 19 9 1 0 0 0 0 20 8 1 0 0 0 0 21 11 1 0 0 0 0 22 10 1 0 0 0 0 23 17 1 0 0 0 0 24 18 1 0 0 0 0 25 20 2 0 0 0 0 26 19 2 0 0 0 0 27 22 2 0 0 0 0 28 21 2 0 0 0 0 8 10 2 0 0 0 0 25 27 1 0 0 0 0 9 11 2 0 0 0 0 28 26 1 0 0 0 0 M END > (S1249) S1249 > (S1249) (E)-1,5-bis[3-ethyl-1,3-benzothiazol-2(3H)-ylidene]-3-penten-2-one > (S1249) none > (S1249) 107 ?C > (S1249) 494.0 > (S1249) HC; DY > (S1249) true $$$$ -ISIS- 11270914432D 51 57 0 0 0 0 0 0 0 0999 V2000 4.3042 -3.3792 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.9750 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7167 -2.1125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.5750 -2.3417 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.7500 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -5.1542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5750 -1.4667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1875 -3.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9000 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 -2.1167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.2875 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -3.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7625 -3.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1417 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -4.7417 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.2417 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9667 -3.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -5.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 -4.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -5.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3625 -2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2750 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6792 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4500 -0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2250 -3.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 -2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8000 -3.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5417 -3.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8417 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2250 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 -3.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5792 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4667 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2000 -3.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9375 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2750 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7750 -4.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 21 2 0 0 0 0 6 1 1 0 0 0 0 7 6 2 0 0 0 0 8 16 1 0 0 0 0 10 5 1 0 0 0 0 11 8 2 0 0 0 0 12 4 1 0 0 0 0 13 8 1 0 0 0 0 14 10 1 0 0 0 0 15 6 1 0 0 0 0 16 15 2 0 0 0 0 17 11 1 0 0 0 0 18 13 1 0 0 0 0 19 7 1 0 0 0 0 20 2 1 0 0 0 0 21 28 1 0 0 0 0 22 9 1 0 0 0 0 23 3 1 0 0 0 0 24 4 1 0 0 0 0 25 9 2 0 0 0 0 26 9 2 0 0 0 0 27 9 2 0 0 0 0 28 20 2 0 0 0 0 29 16 1 0 0 0 0 30 1 1 0 0 0 0 31 10 1 0 0 0 0 32 10 1 0 0 0 0 33 12 1 0 0 0 0 34 14 1 0 0 0 0 35 17 1 0 0 0 0 36 18 1 0 0 0 0 37 24 1 0 0 0 0 38 24 2 0 0 0 0 39 23 2 0 0 0 0 40 23 1 0 0 0 0 41 30 1 0 0 0 0 42 33 2 0 0 0 0 43 34 2 0 0 0 0 44 36 2 0 0 0 0 45 35 2 0 0 0 0 46 39 1 0 0 0 0 47 40 2 0 0 0 0 48 37 2 0 0 0 0 49 38 1 0 0 0 0 50 47 1 0 0 0 0 51 49 2 0 0 0 0 7 3 1 0 0 0 0 29 19 2 0 0 0 0 17 18 2 0 0 0 0 50 46 2 0 0 0 0 12 14 2 0 0 0 0 45 44 1 0 0 0 0 43 42 1 0 0 0 0 51 48 1 0 0 0 0 M CHG 2 1 1 22 -1 M END > (S1250) S1250 > (S1250) 6-(1,3-benzothiazol-2-yl)-2-[(E)-3-(3,3-dimethyl-1-phenyl-1,3-dihydro-2H-indol-2-ylidene)-1-propenyl]-1-ethyl-3-phenyl-3H-benzimidazol-1-ium perchlorate > (S1250) none > (S1250) 182-183 ?C > (S1250) 512.0 > (S1250) HC; DY > (S1250) true $$$$ -ISIS- 11270914432D 50 55 0 0 0 0 0 0 0 0999 V2000 3.2375 -2.3500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4792 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 -1.0792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.4125 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1250 -3.4167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.1417 -1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0917 -2.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7750 -5.1542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 -4.2417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8750 -2.3125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3000 -3.4167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.9167 -3.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3792 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 -4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 -4.7417 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.4667 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 -5.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 -4.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -5.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6917 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 -3.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2875 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0625 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6625 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4542 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7000 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3750 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2917 -4.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2042 -3.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 -5.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5625 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1042 -4.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5667 -3.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4625 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 -5.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1625 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 7 1 0 0 0 0 6 4 2 0 0 0 0 7 22 2 0 0 0 0 8 16 1 0 0 0 0 10 8 2 0 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 13 5 1 0 0 0 0 14 11 1 0 0 0 0 15 4 1 0 0 0 0 16 15 2 0 0 0 0 17 10 1 0 0 0 0 18 12 1 0 0 0 0 19 6 1 0 0 0 0 20 2 1 0 0 0 0 21 9 1 0 0 0 0 22 29 1 0 0 0 0 23 3 1 0 0 0 0 24 9 2 0 0 0 0 25 9 2 0 0 0 0 26 9 2 0 0 0 0 27 16 1 0 0 0 0 28 20 2 0 0 0 0 29 32 2 0 0 0 0 30 1 1 0 0 0 0 31 33 2 0 0 0 0 32 31 1 0 0 0 0 33 28 1 0 0 0 0 34 5 1 0 0 0 0 35 11 1 0 0 0 0 36 11 1 0 0 0 0 37 13 1 0 0 0 0 38 14 1 0 0 0 0 39 17 1 0 0 0 0 40 18 1 0 0 0 0 41 23 1 0 0 0 0 42 23 2 0 0 0 0 43 30 1 0 0 0 0 44 37 2 0 0 0 0 45 38 2 0 0 0 0 46 40 2 0 0 0 0 47 39 2 0 0 0 0 48 41 2 0 0 0 0 49 42 1 0 0 0 0 50 49 2 0 0 0 0 6 3 1 0 0 0 0 27 19 2 0 0 0 0 17 18 2 0 0 0 0 50 48 1 0 0 0 0 47 46 1 0 0 0 0 13 14 2 0 0 0 0 45 44 1 0 0 0 0 M CHG 2 1 1 21 -1 M END > (S1252) S1252 > (S1252) 6-(1,3-benzothiazol-2-yl)-1-ethyl-3-phenyl-2-[(1E,3E,5E)-7-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-1,3,5-heptatrienyl]-3H-benzimidazol-1-ium perchlorate > (S1252) none > (S1252) 232-234 ?C > (S1252) 628.0 > (S1252) HC; DY > (S1252) true $$$$ -ISIS- 11270914432D 27 30 0 0 0 0 0 0 0 0999 V2000 3.6167 -2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4375 -3.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -3.5417 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.1917 -2.2167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 -2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7625 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 -3.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5042 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6125 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 -1.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5417 -3.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2167 -4.4042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.1917 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6167 -3.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7917 -4.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 -4.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9292 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1167 -3.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1500 -5.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9667 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 -4.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8917 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 5 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 2 1 0 0 0 0 10 6 2 0 0 0 0 11 9 1 0 0 0 0 12 5 2 0 0 0 0 13 17 2 0 0 0 0 14 13 1 0 0 0 0 15 10 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 18 3 1 0 0 0 0 19 15 1 0 0 0 0 20 15 2 0 0 0 0 21 7 1 0 0 0 0 22 8 1 0 0 0 0 23 14 1 0 0 0 0 24 14 1 0 0 0 0 25 18 1 0 0 0 0 26 21 2 0 0 0 0 27 22 2 0 0 0 0 7 8 2 0 0 0 0 6 11 1 0 0 0 0 26 27 1 0 0 0 0 13 16 1 0 0 0 0 M END > (S1253) S1253 > (S1253) 2-{(E)-[4-(dimethylamino)phenyl]methylidene}-5-[3-ethyl-1,3-benzothiazol-2(3H)-ylidene]cyclopentanone > (S1253) none > (S1253) 240-241 ?C > (S1253) 468.0 > (S1253) HC; DY > (S1253) true $$$$ -ISIS- 11270914432D 30 34 0 0 0 0 0 0 0 0999 V2000 2.9792 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 -3.1125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.2500 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 -1.8417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.8042 -3.9167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.6542 -2.5917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4625 -2.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5542 -3.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4667 -2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4417 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -1.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 -3.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6417 -4.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3125 -3.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1417 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 -4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8625 -5.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9792 -3.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 -2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8917 -2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 -1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 14 2 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 4 1 0 0 0 0 8 2 1 0 0 0 0 9 3 1 0 0 0 0 10 6 1 0 0 0 0 11 5 1 0 0 0 0 12 7 1 0 0 0 0 13 8 1 0 0 0 0 14 16 1 0 0 0 0 15 2 1 0 0 0 0 16 13 2 0 0 0 0 17 15 1 0 0 0 0 18 8 2 0 0 0 0 19 3 1 0 0 0 0 20 6 1 0 0 0 0 21 9 1 0 0 0 0 22 10 1 0 0 0 0 23 11 1 0 0 0 0 24 12 1 0 0 0 0 25 19 1 0 0 0 0 26 20 1 0 0 0 0 27 22 2 0 0 0 0 28 21 2 0 0 0 0 29 24 2 0 0 0 0 30 23 2 0 0 0 0 9 11 2 0 0 0 0 13 17 1 0 0 0 0 28 30 1 0 0 0 0 10 12 2 0 0 0 0 29 27 1 0 0 0 0 M END > (S1254) S1254 > (S1254) 2-[3-ethyl-1,3-benzothiazol-2(3H)-ylidene]-5-{(E)-2-[3-ethyl-1,3-benzothiazol-2(3H)-ylidene]ethylidene}cyclopentanone > (S1254) none > (S1254) 215 ?C > (S1254) 517.0 > (S1254) HC; DY > (S1254) true $$$$ -ISIS- 11270914432D 36 39 0 0 0 0 0 0 0 0999 V2000 1.1917 -3.6042 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4792 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7917 -3.5125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.3417 -2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7792 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0500 -2.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7625 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0792 -3.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6167 -2.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9167 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3667 -3.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -4.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 -4.5667 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 2.6167 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4875 -3.5875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5208 -3.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4792 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0292 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2292 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4583 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7417 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 8 2 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 5 6 2 0 0 0 0 6 4 1 0 0 0 0 7 1 1 0 0 0 0 8 14 1 0 0 0 0 9 2 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 12 9 2 0 0 0 0 13 4 1 0 0 0 0 14 16 2 0 0 0 0 15 7 2 0 0 0 0 16 17 1 0 0 0 0 17 20 2 0 0 0 0 18 1 2 0 0 0 0 20 18 1 0 0 0 0 21 2 1 0 0 0 0 22 1 1 0 0 0 0 23 3 1 0 0 0 0 24 30 1 0 0 0 0 25 8 1 0 0 0 0 26 5 1 0 0 0 0 27 6 1 0 0 0 0 28 7 1 0 0 0 0 29 15 1 0 0 0 0 30 25 1 0 0 0 0 31 22 1 0 0 0 0 32 23 1 0 0 0 0 33 34 1 0 0 0 0 34 27 2 0 0 0 0 35 28 2 0 0 0 0 36 35 1 0 0 0 0 15 17 1 0 0 0 0 36 29 2 0 0 0 0 24 9 1 0 0 0 0 3 5 1 0 0 0 0 33 26 2 0 0 0 0 M CHG 2 1 1 19 -1 M END > (S1255) S1255 > (S1255) 4-[(E)-2-(2-chloro-3-{(E)-2-[1-ethyl-4(1H)-quinolinylidene]ethylidene}-1-cyclohexen-1-yl)ethenyl]-1-ethylquinolinium iodide > (S1255) 65303-21-1 > (S1255) 239-240 ?C > (S1255) 955.0 > (S1255) HC; DY > (S1255) Quinolinium, 4-[2-[2-chloro-3-[(1-ethyl-4(1H)-quinolinylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-1-ethyl-, iodide (9CI) > (S1255) true $$$$ -ISIS- 11270914432D 37 40 0 0 0 0 0 0 0 0999 V2000 1.1917 -4.0167 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7667 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4792 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8042 -3.9167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.3542 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7875 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0625 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9250 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0917 -4.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6292 -2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3750 -3.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -4.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 -5.2500 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 2.6167 -4.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4667 -1.5292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4917 -3.9917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -4.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5292 -4.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4917 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0417 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4500 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -5.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2417 -3.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4667 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 4 2 2 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 7 8 2 0 0 0 0 8 6 1 0 0 0 0 9 1 1 0 0 0 0 10 3 2 0 0 0 0 11 15 2 0 0 0 0 12 14 2 0 0 0 0 13 10 1 0 0 0 0 14 6 1 0 0 0 0 15 17 1 0 0 0 0 16 9 2 0 0 0 0 17 22 2 0 0 0 0 18 1 2 0 0 0 0 19 23 1 0 0 0 0 20 2 1 0 0 0 0 22 18 1 0 0 0 0 23 20 1 0 0 0 0 24 4 1 0 0 0 0 25 1 1 0 0 0 0 26 5 1 0 0 0 0 27 7 1 0 0 0 0 28 8 1 0 0 0 0 29 9 1 0 0 0 0 30 16 1 0 0 0 0 31 23 1 0 0 0 0 32 25 1 0 0 0 0 33 26 1 0 0 0 0 34 28 2 0 0 0 0 35 34 1 0 0 0 0 36 37 1 0 0 0 0 37 29 2 0 0 0 0 16 17 1 0 0 0 0 36 30 2 0 0 0 0 19 3 1 0 0 0 0 5 7 1 0 0 0 0 35 27 2 0 0 0 0 M CHG 2 1 1 21 -1 M END > (S1256) S1256 > (S1256) 4-[(E)-2-(2-chloro-3-{(E)-2-[1-ethyl-4(1H)-quinolinylidene]ethylidene}-5-methyl-1-cyclohexen-1-yl)ethenyl]-1-ethylquinolinium iodide > (S1256) none > (S1256) 259-260 ?C > (S1256) 955.0 > (S1256) HC; DY > (S1256) true $$$$ -ISIS- 11270914432D 32 36 0 0 0 0 0 0 0 0999 V2000 3.3542 -3.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 -3.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0167 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 -4.1042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.7292 -2.4792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.0500 -2.8167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1500 -1.2917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8042 -3.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3167 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9500 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2750 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 -3.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2375 -2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2292 -3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2792 -4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 -2.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -4.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8500 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1417 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3500 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1417 -1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4042 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 -3.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6167 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 -5.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6000 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2292 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8625 -2.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 11 2 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 2 1 0 0 0 0 9 5 1 0 0 0 0 10 7 1 0 0 0 0 11 15 1 0 0 0 0 12 4 1 0 0 0 0 13 6 1 0 0 0 0 14 8 1 0 0 0 0 15 14 2 0 0 0 0 16 2 1 0 0 0 0 17 16 1 0 0 0 0 18 8 2 0 0 0 0 19 4 1 0 0 0 0 20 5 1 0 0 0 0 21 7 1 0 0 0 0 22 7 1 0 0 0 0 23 9 1 0 0 0 0 24 10 1 0 0 0 0 25 12 1 0 0 0 0 26 13 1 0 0 0 0 27 20 1 0 0 0 0 28 19 1 0 0 0 0 29 23 2 0 0 0 0 30 24 2 0 0 0 0 31 25 2 0 0 0 0 32 26 2 0 0 0 0 12 13 2 0 0 0 0 14 17 1 0 0 0 0 31 32 1 0 0 0 0 9 10 2 0 0 0 0 30 29 1 0 0 0 0 M END > (S1257) S1257 > (S1257) 2-[3-ethyl-1,3-benzothiazol-2(3H)-ylidene]-5-[(Z)-2-(1-ethyl-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene)ethylidene]cyclopentanone > (S1257) none > (S1257) 239 ?C > (S1257) 498.0 > (S1257) HC; DY > (S1257) true $$$$ -ISIS- 11270914432D 38 41 0 0 0 0 0 0 0 0999 V2000 1.2042 -3.9542 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.0750 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8000 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 -3.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8167 -3.8542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.4917 -3.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3667 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2042 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1042 -4.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6417 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3875 -3.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9375 -3.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -3.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5042 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 -4.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0542 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 -1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0625 -5.1042 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 2.6292 -3.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5042 -3.9292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.4792 -1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 -1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7625 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 -4.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5417 -4.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2042 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4792 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7417 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2542 -3.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 11 1 0 0 0 0 6 9 2 0 0 0 0 7 12 2 0 0 0 0 8 4 2 0 0 0 0 9 15 1 0 0 0 0 10 6 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 7 1 0 0 0 0 14 10 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 24 2 0 0 0 0 18 3 1 0 0 0 0 19 4 1 0 0 0 0 20 1 2 0 0 0 0 21 2 1 0 0 0 0 22 8 1 0 0 0 0 24 20 1 0 0 0 0 25 6 1 0 0 0 0 26 28 1 0 0 0 0 27 19 2 0 0 0 0 28 21 2 0 0 0 0 29 27 1 0 0 0 0 30 1 1 0 0 0 0 31 5 1 0 0 0 0 32 9 1 0 0 0 0 33 34 1 0 0 0 0 34 32 1 0 0 0 0 35 28 1 0 0 0 0 36 29 1 0 0 0 0 37 30 1 0 0 0 0 38 31 1 0 0 0 0 8 17 1 0 0 0 0 29 22 2 0 0 0 0 33 10 1 0 0 0 0 5 3 1 0 0 0 0 26 18 2 0 0 0 0 M CHG 2 1 1 23 -1 M END > (S1258) S1258 > (S1258) 4-[(E)-2-(2-chloro-3-{(E)-2-[1-ethyl-6-methyl-4(1H)-quinolinylidene]ethylidene}-1-cyclohexen-1-yl)ethenyl]-1-ethyl-6-methylquinolinium iodide > (S1258) none > (S1258) 169-170 ?C > (S1258) 980.0 > (S1258) HC; DY > (S1258) true $$$$ -ISIS- 11270914432D 46 50 0 0 0 0 0 0 0 0999 V2000 6.2500 -5.6125 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.2042 -3.5417 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4917 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8167 -3.4417 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.3667 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8000 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0750 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2125 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -2.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1042 -3.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6417 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9375 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3917 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 -2.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5375 -6.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6542 -6.3292 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.9542 -5.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8417 -4.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 -3.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -3.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5375 -6.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 -5.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5042 -3.5167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 -3.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 -7.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 -6.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 -6.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5500 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2042 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5042 -2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0542 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4792 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -7.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 -4.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2542 -3.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4875 -1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7625 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 10 2 0 0 0 0 4 11 1 0 0 0 0 5 12 2 0 0 0 0 6 8 2 0 0 0 0 7 2 1 0 0 0 0 8 5 1 0 0 0 0 9 3 1 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 13 9 2 0 0 0 0 14 5 1 0 0 0 0 15 17 2 0 0 0 0 16 7 2 0 0 0 0 17 22 1 0 0 0 0 18 1 1 0 0 0 0 19 1 1 0 0 0 0 20 1 2 0 0 0 0 21 1 2 0 0 0 0 22 24 2 0 0 0 0 23 2 2 0 0 0 0 24 23 1 0 0 0 0 25 18 1 0 0 0 0 26 18 2 0 0 0 0 27 3 1 0 0 0 0 28 2 1 0 0 0 0 29 25 2 0 0 0 0 30 26 1 0 0 0 0 31 30 2 0 0 0 0 32 4 1 0 0 0 0 33 39 1 0 0 0 0 34 10 1 0 0 0 0 35 6 1 0 0 0 0 36 8 1 0 0 0 0 37 7 1 0 0 0 0 38 16 1 0 0 0 0 39 34 1 0 0 0 0 40 31 1 0 0 0 0 41 28 1 0 0 0 0 42 32 1 0 0 0 0 43 44 1 0 0 0 0 44 36 2 0 0 0 0 45 37 2 0 0 0 0 46 45 1 0 0 0 0 31 29 1 0 0 0 0 16 22 1 0 0 0 0 46 38 2 0 0 0 0 33 9 1 0 0 0 0 6 4 1 0 0 0 0 43 35 2 0 0 0 0 M CHG 2 2 1 19 -1 M END > (S1259) S1259 > (S1259) 4-[(E)-2-(2-chloro-3-{(E)-2-[1-ethyl-4(1H)-quinolinylidene]ethylidene}-1-cyclohexen-1-yl)ethenyl]-1-ethylquinolinium 4-methylbenzenesulfonate > (S1259) 155998-77-9 > (S1259) 235 ?C > (S1259) 970.0 > (S1259) HC; DY > (S1259) Quinolinium, 4-[2-[2-chloro-3-[(1-ethyl-4(1H)-quinolinylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-1-ethyl-, salt with 4-methylbenzenesulfonic acid (1:1) (9CI) > (S1259) true $$$$ -ISIS- 11270914432D 35 37 0 0 0 0 0 0 0 0999 V2000 2.0167 -3.0417 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.0292 -2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8292 -2.7417 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.6500 -6.0667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -1.6917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6292 -1.8542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4417 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2875 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7792 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -5.6542 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.9417 -6.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 -5.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -6.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 -3.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1042 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 -3.8292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9667 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1750 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1042 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 -1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0792 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9000 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4042 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 12 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 1 1 0 0 0 0 9 4 1 0 0 0 0 10 8 2 0 0 0 0 11 6 1 0 0 0 0 12 14 1 0 0 0 0 13 3 1 0 0 0 0 14 20 2 0 0 0 0 15 13 2 0 0 0 0 16 5 1 0 0 0 0 17 5 2 0 0 0 0 18 5 2 0 0 0 0 19 5 2 0 0 0 0 20 15 1 0 0 0 0 21 1 1 0 0 0 0 22 4 1 0 0 0 0 23 20 1 0 0 0 0 24 6 1 0 0 0 0 25 6 1 0 0 0 0 26 7 1 0 0 0 0 27 7 1 0 0 0 0 28 8 1 0 0 0 0 29 9 1 0 0 0 0 30 10 1 0 0 0 0 31 11 1 0 0 0 0 32 31 2 0 0 0 0 33 28 2 0 0 0 0 34 33 1 0 0 0 0 35 29 2 0 0 0 0 10 7 1 0 0 0 0 34 30 2 0 0 0 0 9 11 2 0 0 0 0 32 35 1 0 0 0 0 M CHG 2 1 1 16 -1 M END > (S1260) S1260 > (S1260) 2-[(1E,3Z)-3-chloro-5-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-1,3-pentadienyl]-1,3,3-trimethyl-3H-indolium perchlorate > (S1260) 112324-77-3 > (S1260) HC; DY > (S1260) 3H-Indolium, 2-[3-chloro-5-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1,3-pentadienyl]-1,3,3-trimethyl-, perchlorate (9CI); 2-[3-Chloro-5-(1,3,3-trimethyl-2-indolinylidene)-1,3-pentadienyl]-1,3,3-trimethyl-3H-indolium perchlorate (6CI) > (S1260) true $$$$ -ISIS- 11270914432D 40 43 0 0 0 0 0 0 0 0999 V2000 1.5917 -4.0917 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.7292 -4.1917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 9.4542 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4750 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -4.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 -4.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7667 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -4.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5917 -3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0500 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0292 -3.7542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.1542 -4.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1625 -4.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2000 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3042 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 -5.3542 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 2.3042 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -2.8625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 -4.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9042 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5583 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8792 -3.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5583 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7042 -5.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 -4.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8625 -4.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6250 -2.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 -2.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1417 -5.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6417 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9875 -2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 -5.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4167 -5.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 16 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 7 2 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 8 5 1 0 0 0 0 9 1 2 0 0 0 0 10 13 2 0 0 0 0 11 15 2 0 0 0 0 12 4 2 0 0 0 0 13 9 1 0 0 0 0 14 8 2 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 17 3 1 0 0 0 0 18 4 1 0 0 0 0 19 6 1 0 0 0 0 20 14 1 0 0 0 0 21 12 1 0 0 0 0 22 24 2 0 0 0 0 24 9 1 0 0 0 0 25 5 1 0 0 0 0 26 1 1 0 0 0 0 27 19 2 0 0 0 0 28 30 1 0 0 0 0 29 17 2 0 0 0 0 30 18 2 0 0 0 0 31 2 1 0 0 0 0 32 7 1 0 0 0 0 33 36 1 0 0 0 0 34 27 1 0 0 0 0 35 28 1 0 0 0 0 36 32 1 0 0 0 0 37 34 1 0 0 0 0 38 35 1 0 0 0 0 39 26 1 0 0 0 0 40 31 1 0 0 0 0 12 22 1 0 0 0 0 28 21 2 0 0 0 0 33 8 1 0 0 0 0 3 6 2 0 0 0 0 27 29 1 0 0 0 0 M CHG 2 1 1 23 -1 M END > (S1264) S1264 > (S1264) 2-((E)-2-{2-chloro-3-[(E)-2-(1-ethyl-6-methoxy-1,2-dihydro-2-quinolinyl)ethylidene]-1-cyclohexen-1-yl}ethenyl)-1-ethyl-6-methoxyquinolinium chloride > (S1264) none > (S1264) 192 ?C > (S1264) 855.0 > (S1264) HC; DY > (S1264) true $$$$ -ISIS- 11270914432D 46 50 0 0 0 0 0 0 0 0999 V2000 6.4000 -5.3292 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.5625 -3.1542 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.7167 -3.1542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.0000 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1375 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4292 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8500 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2917 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5667 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7125 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6875 -5.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8125 -6.0417 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1125 -4.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9917 -4.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4292 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6875 -6.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 -5.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5625 -1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1375 -1.9292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5625 -3.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7167 -3.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 -6.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 -5.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 -6.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -3.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8500 -3.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1417 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1375 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1292 -4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1417 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1375 -1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -6.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4250 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8542 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8542 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 11 2 0 0 0 0 5 9 2 0 0 0 0 6 3 1 0 0 0 0 7 2 1 0 0 0 0 8 5 1 0 0 0 0 9 14 1 0 0 0 0 10 2 2 0 0 0 0 11 12 1 0 0 0 0 12 8 2 0 0 0 0 13 4 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 16 13 2 0 0 0 0 17 1 1 0 0 0 0 18 1 1 0 0 0 0 19 1 2 0 0 0 0 20 1 2 0 0 0 0 21 16 1 0 0 0 0 22 7 2 0 0 0 0 23 10 1 0 0 0 0 24 17 1 0 0 0 0 25 17 2 0 0 0 0 26 23 2 0 0 0 0 27 5 1 0 0 0 0 28 2 1 0 0 0 0 29 3 1 0 0 0 0 30 24 2 0 0 0 0 31 25 1 0 0 0 0 32 31 2 0 0 0 0 33 9 1 0 0 0 0 34 37 1 0 0 0 0 35 6 1 0 0 0 0 36 7 1 0 0 0 0 37 33 1 0 0 0 0 38 21 1 0 0 0 0 39 22 1 0 0 0 0 40 32 1 0 0 0 0 41 28 1 0 0 0 0 42 29 1 0 0 0 0 43 35 2 0 0 0 0 44 36 2 0 0 0 0 45 38 2 0 0 0 0 46 44 1 0 0 0 0 30 32 1 0 0 0 0 22 26 1 0 0 0 0 39 46 2 0 0 0 0 34 8 1 0 0 0 0 6 21 2 0 0 0 0 45 43 1 0 0 0 0 M CHG 2 2 1 18 -1 M END > (S1267) S1267 > (S1267) 2-[(E)-2-(2-chloro-3-{(E)-2-[1-ethyl-2(1H)-quinolinylidene]ethylidene}-1-cyclohexen-1-yl)ethenyl]-1-ethylquinolinium 4-methylbenzenesulfonate > (S1267) none > (S1267) 193 ?C > (S1267) 848.0 > (S1267) HC; DY > (S1267) Quinolinium, 2-[2-[2-chloro-3-[(1-ethyl-2(1H)-quinolinylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-1-ethyl-, salt with 4- methylbenzenesulfonic acid ( 1: 1) (9CI) > (S1267) true $$$$ -ISIS- 11270914432D 26 28 0 0 0 0 0 0 0 0999 V2000 3.5667 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 -3.5375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.2042 -2.2167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2500 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2750 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7042 -2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5167 -2.6125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.6500 -1.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1667 -3.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4292 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0792 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -4.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6167 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3625 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -3.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 -1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8000 -3.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0542 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9875 -2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 2 0 0 0 0 10 13 2 0 0 0 0 11 10 1 0 0 0 0 12 7 2 0 0 0 0 13 20 1 0 0 0 0 14 19 2 0 0 0 0 15 9 1 0 0 0 0 16 2 1 0 0 0 0 17 3 1 0 0 0 0 18 3 1 0 0 0 0 19 15 1 0 0 0 0 20 15 2 0 0 0 0 21 4 1 0 0 0 0 22 5 1 0 0 0 0 23 11 1 0 0 0 0 24 11 1 0 0 0 0 25 21 2 0 0 0 0 26 22 2 0 0 0 0 4 5 2 0 0 0 0 25 26 1 0 0 0 0 10 14 1 0 0 0 0 M END > (S1268) S1268 > (S1268) (1E,3E)-4-[4-(dimethylamino)phenyl]-1-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)but-3-en-2-one > (S1268) 75513-45-0 > (S1268) 155-156 ?C > (S1268) 432.0 > (S1268) DY > (S1268) 3-Buten-2-one, 1-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-4-[4-(dimethylamino)phenyl]- (9CI) > (S1268) true $$$$ -ISIS- 11270914432D 29 32 0 0 0 0 0 0 0 0999 V2000 2.9500 -2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -3.4167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.2292 -3.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 -3.1667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.2792 -2.2917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9125 -2.0417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5167 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0792 -2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4917 -3.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 -3.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 -3.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -2.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2167 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 -3.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5042 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6917 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3417 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4542 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7250 -2.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2875 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 12 2 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 1 2 0 0 0 0 8 2 1 0 0 0 0 9 5 1 0 0 0 0 10 4 1 0 0 0 0 11 6 1 0 0 0 0 12 14 1 0 0 0 0 13 7 1 0 0 0 0 14 15 2 0 0 0 0 15 13 1 0 0 0 0 16 13 2 0 0 0 0 17 2 1 0 0 0 0 18 4 1 0 0 0 0 19 5 1 0 0 0 0 20 5 1 0 0 0 0 21 8 1 0 0 0 0 22 9 1 0 0 0 0 23 10 1 0 0 0 0 24 11 1 0 0 0 0 25 18 1 0 0 0 0 26 21 2 0 0 0 0 27 22 2 0 0 0 0 28 23 2 0 0 0 0 29 24 2 0 0 0 0 10 11 2 0 0 0 0 28 29 1 0 0 0 0 8 9 2 0 0 0 0 27 26 1 0 0 0 0 M END > (S1271) S1271 > (S1271) (E)-1-[3-ethyl-1,3-benzothiazol-2(3H)-ylidene]-5-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-3-penten-2-one > (S1271) none > (S1271) 115 ?C > (S1271) 474.0 > (S1271) HC; DY > (S1271) true $$$$ -ISIS- 11270914432D 29 32 0 0 0 0 0 0 0 0999 V2000 3.0250 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 -3.5125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.3125 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0375 -3.5792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.9375 -2.3542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.4792 -2.3625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7417 -3.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6417 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3042 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6042 -3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 -3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8792 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 -3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 -4.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1292 -4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 -2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9000 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4667 -3.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7875 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4667 -4.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8917 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9417 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6042 -1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 12 2 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 3 1 0 0 0 0 7 2 1 0 0 0 0 8 5 1 0 0 0 0 9 1 2 0 0 0 0 10 4 1 0 0 0 0 11 6 1 0 0 0 0 12 14 1 0 0 0 0 13 9 1 0 0 0 0 14 15 2 0 0 0 0 15 13 1 0 0 0 0 16 13 2 0 0 0 0 17 2 1 0 0 0 0 18 4 1 0 0 0 0 19 5 1 0 0 0 0 20 5 1 0 0 0 0 21 7 1 0 0 0 0 22 8 1 0 0 0 0 23 10 1 0 0 0 0 24 11 1 0 0 0 0 25 18 1 0 0 0 0 26 22 2 0 0 0 0 27 21 2 0 0 0 0 28 23 2 0 0 0 0 29 24 2 0 0 0 0 7 8 2 0 0 0 0 27 26 1 0 0 0 0 10 11 2 0 0 0 0 29 28 1 0 0 0 0 M END > (S1272) S1272 > (S1272) (E)-5-[3-ethyl-1,3-benzothiazol-2(3H)-ylidene]-1-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-3-penten-2-one > (S1272) none > (S1272) 106 ?C > (S1272) 493.0 > (S1272) HC; DY > (S1272) true $$$$ -ISIS- 11270914432D 41 44 0 0 0 0 0 0 0 0999 V2000 6.6917 -5.3917 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.2792 -3.1417 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.0000 -3.1417 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.2875 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7125 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2792 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5750 -3.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -5.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -3.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1042 -6.1167 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.8542 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4042 -4.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2792 -4.6792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7167 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1417 -3.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -6.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -5.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1417 -3.9667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -7.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5417 -5.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5417 -6.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4167 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 -3.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4292 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 -7.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5625 -4.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2792 -4.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1375 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1417 -1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 2 2 0 0 0 0 8 4 1 0 0 0 0 9 14 1 0 0 0 0 10 8 2 0 0 0 0 11 1 1 0 0 0 0 12 7 1 0 0 0 0 13 1 1 0 0 0 0 14 19 2 0 0 0 0 15 1 2 0 0 0 0 16 1 2 0 0 0 0 17 12 2 0 0 0 0 18 10 1 0 0 0 0 19 17 1 0 0 0 0 20 6 2 0 0 0 0 21 7 1 0 0 0 0 22 11 1 0 0 0 0 23 11 2 0 0 0 0 24 21 2 0 0 0 0 25 2 1 0 0 0 0 26 3 1 0 0 0 0 27 19 1 0 0 0 0 28 22 2 0 0 0 0 29 23 1 0 0 0 0 30 29 2 0 0 0 0 31 5 1 0 0 0 0 32 6 1 0 0 0 0 33 18 1 0 0 0 0 34 20 1 0 0 0 0 35 30 1 0 0 0 0 36 25 1 0 0 0 0 37 26 1 0 0 0 0 38 31 2 0 0 0 0 39 32 2 0 0 0 0 40 33 2 0 0 0 0 41 39 1 0 0 0 0 28 30 1 0 0 0 0 20 24 1 0 0 0 0 34 41 2 0 0 0 0 5 18 2 0 0 0 0 40 38 1 0 0 0 0 M CHG 2 2 1 13 -1 M END > (S1275) S1275 > (S1275) 2-{(1E,3Z)-3-chloro-5-[1-ethyl-2(1H)-quinolinylidene]-1,3-pentadienyl}-1-ethylquinolinium 4-methylbenzenesulfonate > (S1275) 60684-03-9 > (S1275) 204-205 ?C > (S1275) 695.0 > (S1275) HC; DY > (S1275) Quinolinium, 2-[3-chloro-5-(1-ethyl-2(1H)-quinolinylidene)-1,3-pentadienyl]-1-ethyl-, salt with 4-methylbenzenesulfonic acid (1:1) (9CI); NK 1143 > (S1275) true $$$$ -ISIS- 11270914432D 37 38 0 0 0 0 0 0 0 0999 V2000 8.1000 -2.8167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.7542 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4875 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9417 -2.1625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 -4.2542 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.7667 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 -4.2375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.7625 -3.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 -3.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 -4.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1667 -1.3542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6875 -3.5417 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.8208 -3.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5125 -4.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5792 -4.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5083 -2.0792 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 3.9042 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3375 -2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6250 -3.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9125 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 -4.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 -4.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9208 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9208 -2.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4417 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7375 -2.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 -1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 24 1 0 0 0 0 6 3 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 20 2 0 0 0 0 11 12 2 0 0 0 0 12 10 1 0 0 0 0 13 2 2 0 0 0 0 14 5 1 0 0 0 0 15 5 2 0 0 0 0 16 5 2 0 0 0 0 17 6 2 0 0 0 0 18 3 2 0 0 0 0 20 22 1 0 0 0 0 21 17 1 0 0 0 0 22 21 2 0 0 0 0 23 1 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 7 1 0 0 0 0 27 8 1 0 0 0 0 28 9 1 0 0 0 0 29 19 1 0 0 0 0 30 19 1 0 0 0 0 31 19 1 0 0 0 0 32 23 1 0 0 0 0 33 29 1 0 0 0 0 34 30 1 0 0 0 0 35 31 1 0 0 0 0 36 28 2 0 0 0 0 37 36 1 0 0 0 0 6 4 1 0 0 0 0 7 8 1 0 0 0 0 37 27 2 0 0 0 0 M CHG 2 14 -1 19 1 M END > (S1279) S1279 > (S1279) N,N-diethyl-1-ethanaminium 3-[4-[(E,2E)-4-(3-ethyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-2-butenylidene]-1(4H)-quinolinyl]-1-propanesulfonate > (S1279) 63560-88-3 > (S1279) HC; DY > (S1279) 1(4H)-Quinolinepropanesulfonic acid, 4-[4-(3-ethyl-4-oxo-2-thioxo-5-thiazolidinylidene)-2-butenylidene]-, compd. with N,N-diethylethanamine (1:1) (9CI); Ethanamine, N,N-diethyl-, 4-[4-(3-ethyl-4-oxo-2-thioxo-5-thiazolidinylidene)-2-butenylidene]-1(4H)-quinolinepropanesulfonate > (S1279) true $$$$ -ISIS- 11270914432D 59 66 0 0 0 0 0 0 0 0999 V2000 2.0875 -3.1292 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.2000 -3.0417 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.4500 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4667 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7792 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4167 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6042 -1.8417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2417 -5.3042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 -1.8875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6000 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7000 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5667 -1.4292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.9625 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2875 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0667 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6125 -2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8792 -1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -4.8917 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5292 -5.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -4.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 -6.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8375 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2625 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -3.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 -3.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0667 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 -2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7042 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3250 -3.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7417 -1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7875 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 -3.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9792 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1375 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9875 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2292 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8042 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7000 -2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8917 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8042 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4875 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6917 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9292 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2667 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0083 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6625 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 13 2 0 0 0 0 5 1 2 0 0 0 0 6 2 1 0 0 0 0 7 3 2 0 0 0 0 8 9 1 0 0 0 0 9 4 1 0 0 0 0 11 5 1 0 0 0 0 12 16 2 0 0 0 0 13 18 1 0 0 0 0 14 5 1 0 0 0 0 15 12 1 0 0 0 0 16 19 1 0 0 0 0 17 12 1 0 0 0 0 18 17 2 0 0 0 0 19 14 2 0 0 0 0 20 3 1 0 0 0 0 21 6 1 0 0 0 0 22 7 1 0 0 0 0 23 8 1 0 0 0 0 24 10 1 0 0 0 0 25 10 2 0 0 0 0 26 10 2 0 0 0 0 27 10 2 0 0 0 0 28 15 1 0 0 0 0 29 15 1 0 0 0 0 30 31 1 0 0 0 0 31 16 1 0 0 0 0 32 1 1 0 0 0 0 33 21 1 0 0 0 0 34 20 1 0 0 0 0 35 23 2 0 0 0 0 36 34 1 0 0 0 0 37 2 1 0 0 0 0 38 9 1 0 0 0 0 39 9 1 0 0 0 0 40 11 1 0 0 0 0 41 11 1 0 0 0 0 42 20 2 0 0 0 0 43 21 2 0 0 0 0 44 28 1 0 0 0 0 45 29 2 0 0 0 0 46 29 1 0 0 0 0 47 28 2 0 0 0 0 48 34 2 0 0 0 0 49 33 2 0 0 0 0 50 43 1 0 0 0 0 51 42 1 0 0 0 0 52 45 1 0 0 0 0 53 46 2 0 0 0 0 54 47 1 0 0 0 0 55 44 2 0 0 0 0 56 50 2 0 0 0 0 57 51 2 0 0 0 0 58 54 2 0 0 0 0 59 53 1 0 0 0 0 7 11 1 0 0 0 0 36 22 2 0 0 0 0 57 48 1 0 0 0 0 17 30 1 0 0 0 0 52 59 2 0 0 0 0 58 55 1 0 0 0 0 6 8 2 0 0 0 0 35 33 1 0 0 0 0 49 56 1 0 0 0 0 M CHG 2 1 1 24 -1 M END > (S1285) S1285 > (S1285) 2-((E)-2-{2-(diphenylamino)-3-[(E)-2-(1,3,3-trimethyl-1,3-dihydro-2H-benzo[g]indol-2-ylidene)ethylidene]-1-cyclopenten-1-yl}ethenyl)-1,3,3-trimethyl-3H-benzo[g]indolium perchlorate > (S1285) none > (S1285) 235-236 ?C > (S1285) 825.0 > (S1285) HC; DY > (S1285) 3H-Benz[g]indolium, 1-butyl-2-[2-[3-[(1-butyl-1,3-dihydro-3,3-dimethyl-2H-benz[g]indol-2-ylidene)ethylidene]-2-(diphenylamino)-1-cyclopenten-1-yl]ethenyl]-3,3-dimethyl-, perchlorate (9CI) > (S1285) true $$$$ -ISIS- 11270914432D 31 33 0 0 0 0 0 0 0 0999 V2000 3.1625 -7.1500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.1917 -6.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -6.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9792 -6.9625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.1792 -5.9042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8042 -5.9875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5917 -6.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4417 -6.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 -5.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9542 -5.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4792 -7.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -7.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7542 -6.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 -6.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -7.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1292 -7.5792 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 3.0042 -7.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2542 -7.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 -8.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4500 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5667 -5.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 -5.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 -5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 -6.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2667 -6.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -5.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2792 -4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 -5.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5917 -5.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -4.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 -5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 11 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 7 2 0 0 0 0 10 5 1 0 0 0 0 11 13 1 0 0 0 0 12 3 1 0 0 0 0 13 15 2 0 0 0 0 14 12 2 0 0 0 0 15 14 1 0 0 0 0 17 1 1 0 0 0 0 18 4 1 0 0 0 0 19 15 1 0 0 0 0 20 5 1 0 0 0 0 21 5 1 0 0 0 0 22 6 1 0 0 0 0 23 6 1 0 0 0 0 24 7 1 0 0 0 0 25 8 1 0 0 0 0 26 9 1 0 0 0 0 27 10 1 0 0 0 0 28 31 1 0 0 0 0 29 25 2 0 0 0 0 30 27 2 0 0 0 0 31 24 2 0 0 0 0 9 6 1 0 0 0 0 28 26 2 0 0 0 0 8 10 2 0 0 0 0 30 29 1 0 0 0 0 M CHG 2 1 1 16 -1 M END > (S1287) S1287 > (S1287) 2-[(1E,3Z)-3-chloro-5-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-1,3-pentadienyl]-1,3,3-trimethyl-3H-indolium Iodide > (S1287) 119569-97-0 > (S1287) 641.0 > (S1287) HC; DY > (S1287) 3H-Indolium, 2-[3-chloro-5-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1,3-pentadienyl]-1,3,3-trimethyl- iodide (9CI) > (S1287) true $$$$ -ISIS- 11270914432D 26 26 0 0 0 0 0 0 0 0999 V2000 3.3500 -3.3250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0292 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -2.0750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7000 -2.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 -4.8292 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 4.8042 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4375 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8500 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2167 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6292 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2542 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2042 -4.6875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 -4.9750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -5.6417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -4.0167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.0292 -2.4125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.4167 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6667 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1792 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 7 2 1 0 0 0 0 8 7 2 0 0 0 0 9 10 2 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 1 1 0 0 0 0 13 11 2 0 0 0 0 14 6 1 0 0 0 0 15 6 1 0 0 0 0 16 6 1 0 0 0 0 17 6 1 0 0 0 0 18 13 1 0 0 0 0 19 3 1 0 0 0 0 20 3 1 0 0 0 0 21 4 1 0 0 0 0 22 5 1 0 0 0 0 23 18 1 0 0 0 0 24 18 1 0 0 0 0 25 21 2 0 0 0 0 26 25 1 0 0 0 0 5 3 1 0 0 0 0 26 22 2 0 0 0 0 M CHG 2 1 1 6 -1 M END > (S1290) S1290 > (S1290) 2-[(1E,3E,5E)-6-(dimethylamino)hexa-1,3,5-trienyl]-1,3,3-trimethyl-3H-indolium tetrafluoroborate > (S1290) 235781-92-7 > (S1290) 201-203 ?C > (S1290) 568.0 > (S1290) HC; DY > (S1290) 3H-Indolium, 2-[6-(dimethylamino)-1,3,5-hexatrienyl]-1,3,3-trimethyl-, tetrafluoroborate(1-) (9CI) > (S1290) true $$$$ -ISIS- 11270914432D 50 56 0 0 0 0 0 0 0 0999 V2000 -0.1458 0.8083 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1167 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 1.8083 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.7833 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 -0.5792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.9250 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3750 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3583 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2625 -0.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.1958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1125 -1.3667 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -2.9875 0.3208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9250 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3375 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2583 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8708 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8333 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2833 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 -1.0625 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9292 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 -1.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 -1.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1875 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0125 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6167 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1375 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9083 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 -1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0792 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6250 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 3.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 7 1 0 0 0 0 6 4 2 0 0 0 0 7 22 2 0 0 0 0 8 16 1 0 0 0 0 9 8 2 0 0 0 0 10 7 1 0 0 0 0 11 33 1 0 0 0 0 12 8 1 0 0 0 0 13 5 1 0 0 0 0 14 10 1 0 0 0 0 15 4 1 0 0 0 0 16 15 2 0 0 0 0 17 9 1 0 0 0 0 18 12 1 0 0 0 0 19 6 1 0 0 0 0 20 2 1 0 0 0 0 21 11 1 0 0 0 0 22 29 1 0 0 0 0 23 3 1 0 0 0 0 24 11 2 0 0 0 0 25 11 2 0 0 0 0 26 1 1 0 0 0 0 27 16 1 0 0 0 0 28 20 2 0 0 0 0 29 30 2 0 0 0 0 30 32 1 0 0 0 0 31 28 1 0 0 0 0 32 31 2 0 0 0 0 33 34 1 0 0 0 0 34 26 1 0 0 0 0 35 5 1 0 0 0 0 36 10 1 0 0 0 0 37 10 1 0 0 0 0 38 13 1 0 0 0 0 39 14 1 0 0 0 0 40 17 1 0 0 0 0 41 18 1 0 0 0 0 42 23 2 0 0 0 0 43 23 1 0 0 0 0 44 39 2 0 0 0 0 45 38 2 0 0 0 0 46 41 2 0 0 0 0 47 40 2 0 0 0 0 48 43 2 0 0 0 0 49 42 1 0 0 0 0 50 48 1 0 0 0 0 3 6 1 0 0 0 0 19 27 2 0 0 0 0 18 17 2 0 0 0 0 49 50 2 0 0 0 0 46 47 1 0 0 0 0 14 13 2 0 0 0 0 45 44 1 0 0 0 0 M CHG 2 1 1 21 -1 M END > (S1291) S1291 > (S1291) 3-{6-(1,3-benzothiazol-2-yl)-3-phenyl-2-[(1E,3E,5E)-7-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-1,3,5-heptatrienyl]-3H-benzimidazol-1-ium-1-yl}-1-propanesulfonate > (S1291) none > (S1291) 620.0 > (S1291) HC; DY > (S1291) true $$$$ -ISIS- 11270914432D 69 76 0 0 0 0 0 0 0 0999 V2000 -2.1333 0.8958 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0792 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5625 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 1.1583 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -2.6375 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1333 -1.3542 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.6667 -1.0875 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.2042 2.1125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7125 1.8500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3708 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8750 2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 2.3208 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.3000 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9125 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3083 1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7083 -1.6750 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0792 -1.4042 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.5458 -1.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7958 -1.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 -0.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7375 -1.2167 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 4.2625 2.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7625 2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3125 2.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 2.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4625 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6958 1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 2.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4333 2.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4625 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1333 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4042 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4042 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4042 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5708 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 3.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3583 1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 2.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7417 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2375 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 3.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 3.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0083 2.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6333 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 17 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 8 2 1 0 0 0 0 9 3 1 0 0 0 0 10 4 1 0 0 0 0 11 16 2 0 0 0 0 12 5 2 0 0 0 0 13 8 1 0 0 0 0 14 11 1 0 0 0 0 15 11 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 18 3 1 0 0 0 0 19 15 2 0 0 0 0 20 18 2 0 0 0 0 21 5 1 0 0 0 0 22 10 1 0 0 0 0 23 6 1 0 0 0 0 24 7 1 0 0 0 0 25 6 2 0 0 0 0 26 6 2 0 0 0 0 27 7 2 0 0 0 0 28 7 2 0 0 0 0 30 13 1 0 0 0 0 31 12 1 0 0 0 0 32 14 1 0 0 0 0 33 14 1 0 0 0 0 34 35 1 0 0 0 0 35 16 1 0 0 0 0 36 1 1 0 0 0 0 37 22 1 0 0 0 0 38 21 1 0 0 0 0 39 30 2 0 0 0 0 40 38 1 0 0 0 0 41 44 1 0 0 0 0 42 45 1 0 0 0 0 43 4 1 0 0 0 0 44 36 1 0 0 0 0 45 43 1 0 0 0 0 46 29 1 0 0 0 0 47 29 1 0 0 0 0 48 29 1 0 0 0 0 49 22 2 0 0 0 0 50 21 2 0 0 0 0 51 33 2 0 0 0 0 52 33 1 0 0 0 0 53 32 2 0 0 0 0 54 32 1 0 0 0 0 55 38 2 0 0 0 0 56 37 2 0 0 0 0 57 46 1 0 0 0 0 58 47 1 0 0 0 0 59 48 1 0 0 0 0 60 49 1 0 0 0 0 61 50 1 0 0 0 0 62 53 1 0 0 0 0 63 54 2 0 0 0 0 64 51 1 0 0 0 0 65 52 2 0 0 0 0 66 61 2 0 0 0 0 67 60 2 0 0 0 0 68 65 1 0 0 0 0 69 63 1 0 0 0 0 9 12 1 0 0 0 0 31 40 2 0 0 0 0 55 66 1 0 0 0 0 34 15 1 0 0 0 0 64 68 2 0 0 0 0 62 69 2 0 0 0 0 13 10 2 0 0 0 0 37 39 1 0 0 0 0 67 56 1 0 0 0 0 M CHG 4 1 1 23 -1 24 -1 29 1 M END > (S1295) S1295 > (S1295) N,N-diethyl-1-ethanaminium 3-{2-[(Z)-2-(2-(diphenylamino)-3-{(E)-2-[1-(3-sulfonatopropyl)naphtho[1,2-d][1,3]thiazol-1-ium-2-yl]ethenyl}-2-cyclopenten-1-ylidene)ethylidene]naphtho[1,2-d][1,3]thiazol-1- yl}-1-propanesulfonate > (S1295) 28645-14-9 > (S1295) 201-202 ?C > (S1295) HC; DY > (S1295) Naphtho[1,2-d]thiazolium, 2-[2-[2-(diphenylamino)-3-[[1-(3-sulfopropyl)naphtho[1,2-d]thiazol-2(1H)-ylidene]ethylidene]-1-cyclopenten-1-yl]ethenyl]-1-(3-sulfopropyl)-, inner salt, compd. with N,N-dieth ylethanamine (1:1) (9CI); 4,5,4',5'-Dibenzothiatricarbocyanine hydroxide, anhydro-11-diphenylamino-10,12-ethylene-3,3'-bis(3-sulfopropyl)-, salt with triethylamine (8CI); Naphtho[1,2-d]thiazolium, 2-[2-[2-(diphenylamino)-3-[[1-(3-sulfopropyl)naphtho[1,2-d]thiazol-2(1H)-ylidene]ethylidene]-1-cyclopenten-1-yl]ethenyl]-1-(3-sulfopropyl)-, hydroxide, inner salt, compd. wit h triethylamine (1:1) (8CI); Triethylamine, compd. with 2-[2-[2-(diphenylamino)-3-[2-[1-(3-sulfopropyl)naphtho[1,2-d]thiazolin-2-ylidene]ethylidene]-1-cyclopenten-1-yl]vinyl]-1-(3-sulfopropyl)naphtho[1,2-d]thiazolium hydroxide, i nner salt (1:1) (8CI) > (S1295) true $$$$ -ISIS- 11270914432D 48 53 0 0 0 0 0 0 0 0999 V2000 1.3917 -3.4375 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.8292 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 -3.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5875 -3.1625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.7625 -5.6167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8875 -2.0167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -2.2042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.1250 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0875 -2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6917 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1167 -3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 -3.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6792 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 -3.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3875 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9500 -2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 -5.1917 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0500 -6.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 -4.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 -6.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 -2.1042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 9.0875 -1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3417 -1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 -4.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9167 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2208 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7667 -3.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3750 -3.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -4.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1625 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 -4.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1667 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2000 -3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1958 -3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5917 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 13 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 3 1 0 0 0 0 9 4 1 0 0 0 0 10 6 2 0 0 0 0 11 7 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 3 1 0 0 0 0 15 12 1 0 0 0 0 16 18 1 0 0 0 0 17 15 2 0 0 0 0 18 14 2 0 0 0 0 19 6 1 0 0 0 0 20 9 1 0 0 0 0 21 5 1 0 0 0 0 22 5 2 0 0 0 0 23 5 2 0 0 0 0 24 5 2 0 0 0 0 25 12 1 0 0 0 0 26 11 1 0 0 0 0 27 10 1 0 0 0 0 28 20 1 0 0 0 0 29 19 1 0 0 0 0 30 1 1 0 0 0 0 31 26 2 0 0 0 0 32 29 1 0 0 0 0 33 4 1 0 0 0 0 34 38 1 0 0 0 0 35 16 1 0 0 0 0 36 19 2 0 0 0 0 37 20 2 0 0 0 0 38 35 1 0 0 0 0 39 25 1 0 0 0 0 40 25 1 0 0 0 0 41 29 2 0 0 0 0 42 28 2 0 0 0 0 43 30 1 0 0 0 0 44 33 1 0 0 0 0 45 37 1 0 0 0 0 46 36 1 0 0 0 0 47 46 2 0 0 0 0 48 45 2 0 0 0 0 10 8 1 0 0 0 0 32 27 2 0 0 0 0 47 41 1 0 0 0 0 34 15 1 0 0 0 0 9 11 2 0 0 0 0 31 28 1 0 0 0 0 42 48 1 0 0 0 0 M CHG 2 1 1 21 -1 M END > (S1296) S1296 > (S1296) 2-[(E)-2-(2-(dimethylamino)-3-{(E)-2-[1-ethylnaphtho[1,2-d][1,3]thiazol-2(1H)-ylidene]ethylidene}-1-cyclohexen-1-yl)ethenyl]-1-ethylnaphtho[1,2-d][1,3]thiazol-1-ium perchlorate > (S1296) none > (S1296) >300 ?C > (S1296) 735.0 > (S1296) HC; DY > (S1296) true $$$$ -ISIS- 11270914432D 58 62 0 0 0 0 0 0 0 0999 V2000 1.5667 -3.7417 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.0292 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -3.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8125 -3.7417 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.1417 -6.2042 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 9.5500 -6.5000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.4625 -3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8792 -3.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0417 -2.6500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -2.5875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3042 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8250 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3167 -3.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6125 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 -3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2625 -5.4875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.7500 -6.2792 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.1792 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 -4.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 -4.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 -6.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 -6.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3417 -7.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3417 -6.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7167 -6.3000 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 1.5667 -4.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1625 -5.0875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8542 -5.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7625 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 -2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3917 -4.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 -4.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1792 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1292 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2167 -0.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1667 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5417 -6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3042 -5.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3000 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1417 -5.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9542 -5.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7167 -4.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4750 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4750 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2208 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9917 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 16 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 7 18 1 0 0 0 0 8 11 1 0 0 0 0 9 2 1 0 0 0 0 10 3 1 0 0 0 0 11 7 2 0 0 0 0 12 1 1 0 0 0 0 13 4 1 0 0 0 0 14 12 2 0 0 0 0 15 9 1 0 0 0 0 16 17 1 0 0 0 0 17 8 2 0 0 0 0 18 19 2 0 0 0 0 19 3 1 0 0 0 0 20 5 1 0 0 0 0 21 6 1 0 0 0 0 22 11 1 0 0 0 0 23 7 1 0 0 0 0 24 31 1 0 0 0 0 25 5 2 0 0 0 0 26 5 2 0 0 0 0 27 6 2 0 0 0 0 28 6 2 0 0 0 0 30 1 1 0 0 0 0 31 23 1 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 34 22 1 0 0 0 0 35 22 2 0 0 0 0 36 4 1 0 0 0 0 37 30 1 0 0 0 0 38 36 1 0 0 0 0 39 41 2 0 0 0 0 40 34 2 0 0 0 0 41 35 1 0 0 0 0 42 12 1 0 0 0 0 43 13 1 0 0 0 0 44 39 1 0 0 0 0 45 15 1 0 0 0 0 46 14 1 0 0 0 0 47 29 1 0 0 0 0 48 29 1 0 0 0 0 49 29 1 0 0 0 0 50 31 1 0 0 0 0 51 44 1 0 0 0 0 52 47 1 0 0 0 0 53 48 1 0 0 0 0 54 49 1 0 0 0 0 55 43 2 0 0 0 0 56 42 2 0 0 0 0 57 45 2 0 0 0 0 58 56 1 0 0 0 0 14 10 1 0 0 0 0 58 46 2 0 0 0 0 8 24 1 0 0 0 0 39 40 1 0 0 0 0 13 15 2 0 0 0 0 57 55 1 0 0 0 0 M CHG 4 1 1 20 -1 21 -1 29 1 M END > (S1298) S1298 > (S1298) N,N-diethyl-1-ethanaminium 3-{2-[(Z)-2-(2-(4-methoxyphenyl)-5-methyl-3-{(E)-2-[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl}-2-cyclohexen-1-ylidene)ethylidene]-1,3-benzothiazol-3-yl}-1-pr opanesulfonate > (S1298) none > (S1298) 285-287 ?C > (S1298) 785.0 > (S1298) HC; DY > (S1298) true $$$$ -ISIS- 11270914432D 52 56 0 0 0 0 0 0 0 0999 V2000 2.4125 -1.1167 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.6792 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7667 -1.1625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.6250 -1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 -3.7542 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.8792 -3.8792 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.4292 -0.0167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5792 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 -0.0417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9792 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 -2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9917 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 -3.6542 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.0667 -4.0542 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.9667 0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1375 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -3.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -4.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -4.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6917 -3.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0417 -5.2542 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 0.3292 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8167 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8167 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 -2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2292 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1500 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3250 -2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8667 -5.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6292 -4.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6250 -5.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5792 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2292 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2792 -4.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0417 -3.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8000 -5.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -3.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9917 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8250 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 17 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 8 2 1 0 0 0 0 9 4 1 0 0 0 0 10 3 1 0 0 0 0 11 5 2 0 0 0 0 12 8 1 0 0 0 0 13 5 1 0 0 0 0 14 9 1 0 0 0 0 15 6 1 0 0 0 0 16 7 1 0 0 0 0 17 27 1 0 0 0 0 18 3 1 0 0 0 0 19 6 2 0 0 0 0 20 6 2 0 0 0 0 21 7 2 0 0 0 0 22 7 2 0 0 0 0 24 11 1 0 0 0 0 25 12 1 0 0 0 0 26 1 1 0 0 0 0 27 29 2 0 0 0 0 28 18 2 0 0 0 0 29 28 1 0 0 0 0 30 14 1 0 0 0 0 31 13 1 0 0 0 0 32 25 2 0 0 0 0 33 31 1 0 0 0 0 34 37 1 0 0 0 0 35 38 1 0 0 0 0 36 4 1 0 0 0 0 37 26 1 0 0 0 0 38 36 1 0 0 0 0 39 23 1 0 0 0 0 40 23 1 0 0 0 0 41 23 1 0 0 0 0 42 13 2 0 0 0 0 43 14 2 0 0 0 0 44 30 2 0 0 0 0 45 31 2 0 0 0 0 46 39 1 0 0 0 0 47 40 1 0 0 0 0 48 41 1 0 0 0 0 49 42 1 0 0 0 0 50 43 1 0 0 0 0 51 50 2 0 0 0 0 52 49 2 0 0 0 0 11 10 1 0 0 0 0 33 24 2 0 0 0 0 52 45 1 0 0 0 0 9 12 2 0 0 0 0 32 30 1 0 0 0 0 44 51 1 0 0 0 0 M CHG 4 1 1 15 -1 16 -1 23 1 M END > (S1300) S1300 > (S1300) N,N-diethyl-1-ethanaminium 3-(2-{(E,2E,4E)-5-[1-(3-sulfonatopropyl)naphtho[1,2-d][1,3]thiazol-1-ium-2-yl]-2,4-pentadienylidene}naphtho[1,2-d][1,3]thiazol-1-yl)-1-propanesulfonate > (S1300) none > (S1300) 693.0 > (S1300) HC; DY > (S1300) true $$$$ -ISIS- 11270914432D 40 44 0 0 0 0 0 0 0 0999 V2000 1.6375 -3.6875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.6125 -3.8542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.0000 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1292 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3917 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 -3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2167 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6042 -3.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1667 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0625 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9500 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5625 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1417 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 -4.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 -5.9625 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 2.1792 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 -4.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4417 -4.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0042 -4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 -3.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3417 -2.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8625 -1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -4.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0542 -5.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7875 -3.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9542 -3.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4375 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 10 2 0 0 0 0 4 7 2 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 7 12 1 0 0 0 0 8 1 1 0 0 0 0 9 1 2 0 0 0 0 10 11 1 0 0 0 0 11 6 2 0 0 0 0 12 14 2 0 0 0 0 13 3 1 0 0 0 0 14 9 1 0 0 0 0 15 13 2 0 0 0 0 16 15 1 0 0 0 0 17 4 1 0 0 0 0 18 7 1 0 0 0 0 19 18 1 0 0 0 0 20 8 2 0 0 0 0 22 9 1 0 0 0 0 23 22 2 0 0 0 0 24 1 1 0 0 0 0 25 2 1 0 0 0 0 26 5 1 0 0 0 0 27 8 1 0 0 0 0 28 16 1 0 0 0 0 29 17 1 0 0 0 0 30 17 2 0 0 0 0 31 20 1 0 0 0 0 32 24 1 0 0 0 0 33 25 1 0 0 0 0 34 26 2 0 0 0 0 35 27 2 0 0 0 0 36 28 2 0 0 0 0 37 29 2 0 0 0 0 38 30 1 0 0 0 0 39 35 1 0 0 0 0 40 38 2 0 0 0 0 23 20 1 0 0 0 0 31 39 2 0 0 0 0 6 19 1 0 0 0 0 40 37 1 0 0 0 0 5 16 2 0 0 0 0 36 34 1 0 0 0 0 M CHG 2 1 1 21 -1 M END > (S1301) S1301 > (S1301) 1-ethyl-2-[(E)-2-(3-{(E)-2-[1-ethyl-2(1H)-quinolinylidene]ethylidene}-2-phenyl-1-cyclopenten-1-yl)ethenyl]quinolinium iodide > (S1301) none > (S1301) 210-212 ?C > (S1301) 871.0 > (S1301) HC; DY > (S1301) true $$$$ -ISIS- 11270914432D 34 36 0 0 0 0 0 0 0 0999 V2000 2.1667 -2.1292 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.2125 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9042 -2.4167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.4167 -1.1792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 -0.9875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6292 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5417 -1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2375 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4792 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0542 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 -4.1333 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 1.9792 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9625 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3500 -2.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7375 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2750 -3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 -4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6417 -5.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -4.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3833 -4.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8667 -1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5542 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -5.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7000 -5.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 11 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 7 2 0 0 0 0 10 5 1 0 0 0 0 11 13 1 0 0 0 0 12 3 1 0 0 0 0 13 15 2 0 0 0 0 14 12 2 0 0 0 0 15 14 1 0 0 0 0 17 1 1 0 0 0 0 18 4 1 0 0 0 0 19 7 1 0 0 0 0 20 8 1 0 0 0 0 21 10 1 0 0 0 0 22 9 1 0 0 0 0 23 17 1 0 0 0 0 24 18 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 27 24 1 0 0 0 0 28 23 1 0 0 0 0 29 19 2 0 0 0 0 30 20 2 0 0 0 0 31 29 1 0 0 0 0 32 21 2 0 0 0 0 33 25 1 0 0 0 0 34 26 1 0 0 0 0 9 6 1 0 0 0 0 31 22 2 0 0 0 0 8 10 2 0 0 0 0 32 30 1 0 0 0 0 M CHG 2 1 1 16 -1 M END > (S1305) S1305 > (S1305) 3-pentyl-2-{(1E,3E)-5-[3-pentyl-1,3-benzothiazol-2(3H)-ylidene]-1,3-pentadienyl}-1,3-benzothiazol-3-ium iodide > (S1305) 53213-96-0 > (S1305) 202-203 ?C > (S1305) HC; DY > (S1305) Benzothiazolium, 3-pentyl-2-[5-(3-pentyl-2(3H)-benzothiazolylidene)-1,3-pentadienyl]-, iodide (9CI) > (S1305) true $$$$ -ISIS- 11270914432D 40 44 0 0 0 0 0 0 0 0999 V2000 1.6375 -4.9167 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.0125 -4.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4417 -4.7292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.8792 -4.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2708 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7000 -4.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -4.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 -3.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8250 -5.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1000 -3.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4875 -4.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 -4.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0417 -5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -3.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -5.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -5.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6417 -3.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4667 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 -6.9917 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 3.0542 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -5.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2250 -4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8917 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3292 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 -3.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7375 -5.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 -4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3917 -5.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7292 -2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9500 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 -2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3167 -6.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7417 -6.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0292 -7.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 2 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 5 8 2 0 0 0 0 6 2 1 0 0 0 0 7 13 1 0 0 0 0 8 4 1 0 0 0 0 9 1 2 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 12 6 2 0 0 0 0 13 16 2 0 0 0 0 14 4 1 0 0 0 0 15 9 1 0 0 0 0 16 17 1 0 0 0 0 17 23 1 0 0 0 0 18 1 1 0 0 0 0 19 2 1 0 0 0 0 20 7 1 0 0 0 0 21 20 1 0 0 0 0 23 18 2 0 0 0 0 24 1 1 0 0 0 0 25 3 1 0 0 0 0 26 5 1 0 0 0 0 27 8 1 0 0 0 0 28 9 1 0 0 0 0 29 15 1 0 0 0 0 30 19 1 0 0 0 0 31 19 2 0 0 0 0 32 24 1 0 0 0 0 33 25 1 0 0 0 0 34 35 1 0 0 0 0 35 27 2 0 0 0 0 36 37 1 0 0 0 0 37 28 2 0 0 0 0 38 31 1 0 0 0 0 39 30 2 0 0 0 0 40 38 2 0 0 0 0 15 17 2 0 0 0 0 36 29 2 0 0 0 0 21 6 1 0 0 0 0 40 39 1 0 0 0 0 3 5 1 0 0 0 0 34 26 2 0 0 0 0 M CHG 2 1 1 22 -1 M END > (S1308) S1308 > (S1308) 1-ethyl-4-[(E)-2-(3-{(E)-2-[1-ethyl-4(1H)-quinolinylidene]ethylidene}-2-phenyl-1-cyclopenten-1-yl)ethenyl]quinolinium bromide > (S1308) none > (S1308) 228-229 ?C > (S1308) 987.0 > (S1308) HC; DY > (S1308) true $$$$ -ISIS- 07201111452D 18 19 0 0 0 0 0 0 0 0999 V2000 4.1542 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -0.4792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6750 0.8500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2250 0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0542 2.3333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0542 -0.5417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3917 0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4625 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4625 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 12 2 0 0 0 0 8 11 3 0 0 0 0 9 10 3 0 0 0 0 10 7 1 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 2 1 0 0 0 0 14 4 2 0 0 0 0 15 5 2 0 0 0 0 16 13 1 0 0 0 0 17 14 1 0 0 0 0 18 15 1 0 0 0 0 5 4 1 0 0 0 0 18 17 2 0 0 0 0 M END > (S1310) S1310 > (S1310) [(2Z)-2-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)ethylidene]malononitrile > (S1310) 57296-02-3 > (S1310) DY > (S1310) true $$$$ -ISIS- 11270914432D 50 55 0 0 0 0 0 0 0 0999 V2000 7.2792 -5.1542 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.9542 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7500 -3.9125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.6292 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4417 -3.9542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.9250 -3.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6250 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 -4.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 -4.9542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5000 -3.0042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9167 -3.6375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.8042 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2292 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8125 -4.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9042 -7.3875 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 5.2917 -4.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -4.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -3.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4125 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7292 -5.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9792 -4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7917 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 -3.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3792 -4.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2125 -4.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2500 -5.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1458 -4.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5667 -4.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7917 -4.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6917 -7.1250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1292 -7.6500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.1667 -8.1667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.6417 -6.6125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 14.8042 -4.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8792 -3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3375 -2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6042 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4500 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 -5.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -3.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1125 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5292 -2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9417 -6.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2417 -1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8292 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -4.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5792 -1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1625 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8917 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 7 1 0 0 0 0 6 4 1 0 0 0 0 7 21 2 0 0 0 0 8 16 1 0 0 0 0 9 8 2 0 0 0 0 10 7 1 0 0 0 0 11 8 1 0 0 0 0 12 5 1 0 0 0 0 13 10 1 0 0 0 0 14 4 2 0 0 0 0 16 14 1 0 0 0 0 17 9 1 0 0 0 0 18 11 1 0 0 0 0 19 6 2 0 0 0 0 20 2 1 0 0 0 0 21 25 1 0 0 0 0 22 3 1 0 0 0 0 23 16 2 0 0 0 0 24 20 2 0 0 0 0 25 28 2 0 0 0 0 26 1 1 0 0 0 0 27 24 1 0 0 0 0 28 29 1 0 0 0 0 29 27 2 0 0 0 0 30 15 1 0 0 0 0 31 15 1 0 0 0 0 32 15 1 0 0 0 0 33 15 1 0 0 0 0 34 5 1 0 0 0 0 35 10 1 0 0 0 0 36 10 1 0 0 0 0 37 12 2 0 0 0 0 38 13 2 0 0 0 0 39 17 1 0 0 0 0 40 18 1 0 0 0 0 41 22 1 0 0 0 0 42 22 2 0 0 0 0 43 26 1 0 0 0 0 44 38 1 0 0 0 0 45 37 1 0 0 0 0 46 39 2 0 0 0 0 47 40 2 0 0 0 0 48 42 1 0 0 0 0 49 41 2 0 0 0 0 50 48 2 0 0 0 0 6 3 1 0 0 0 0 23 19 1 0 0 0 0 18 17 2 0 0 0 0 50 49 1 0 0 0 0 46 47 1 0 0 0 0 12 13 1 0 0 0 0 45 44 2 0 0 0 0 M CHG 2 1 1 15 -1 M END > (S1317) S1317 > (S1317) 6-(1,3-benzothiazol-2-yl)-1-ethyl-3-phenyl-2-[(1E,3E,5E)-7-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-1,3,5-heptatrienyl]-3H-benzimidazol-1-ium tetrafluoroborate > (S1317) none > (S1317) 238-240 ?C > (S1317) 614.0 > (S1317) HC; DY > (S1317) true $$$$ -ISIS- 11270914432D 42 45 0 0 0 0 0 0 0 0999 V2000 2.0917 -2.5792 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8375 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 -1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -1.4250 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 9.3500 -2.5000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.5667 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5667 -1.4167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9500 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 -5.2667 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 9.8292 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3500 -1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -5.8917 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.8542 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 -4.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 -5.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 -3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9375 -1.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1375 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4167 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6042 -3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9375 -0.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5292 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6542 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6875 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7708 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9875 -0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5042 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1833 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 6 1 0 0 0 0 6 18 2 0 0 0 0 7 6 1 0 0 0 0 8 3 1 0 0 0 0 9 29 1 0 0 0 0 10 5 1 0 0 0 0 11 7 1 0 0 0 0 12 3 2 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 8 2 0 0 0 0 16 2 1 0 0 0 0 17 9 1 0 0 0 0 18 25 1 0 0 0 0 19 9 2 0 0 0 0 20 9 2 0 0 0 0 21 1 1 0 0 0 0 22 13 2 0 0 0 0 23 14 2 0 0 0 0 24 16 2 0 0 0 0 25 28 2 0 0 0 0 26 24 1 0 0 0 0 27 26 2 0 0 0 0 28 27 1 0 0 0 0 29 30 1 0 0 0 0 30 21 1 0 0 0 0 31 4 1 0 0 0 0 32 5 1 0 0 0 0 33 14 1 0 0 0 0 34 7 1 0 0 0 0 35 7 1 0 0 0 0 36 10 2 0 0 0 0 37 11 2 0 0 0 0 38 33 1 0 0 0 0 39 31 1 0 0 0 0 40 36 1 0 0 0 0 41 37 1 0 0 0 0 42 38 1 0 0 0 0 8 4 1 0 0 0 0 22 15 1 0 0 0 0 10 11 1 0 0 0 0 40 41 2 0 0 0 0 M CHG 2 1 1 17 -1 M END > (S1323) S1323 > (S1323) 3-{6-(ethoxycarbonyl)-3-ethyl-2-[(1E,3E,5E)-7-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-1,3,5-heptatrienyl]-3H-benzimidazol-1-ium-1-yl}-1-propanesulfonate > (S1323) none > (S1323) 255-257 ?C > (S1323) 583.0 > (S1323) HC; DY > (S1323) true $$$$ -ISIS- 11270914432D 40 44 0 0 0 0 0 0 0 0999 V2000 3.1000 -1.7792 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.4792 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1250 -1.6750 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 9.7542 -0.3917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -0.5292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5917 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8042 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5792 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7125 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3000 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0667 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5750 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2792 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0917 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5167 -3.6167 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 3.0667 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0917 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6042 -1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1625 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3292 -3.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 -3.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8500 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2792 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3625 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1875 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9625 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 -0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2542 1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8250 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5292 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 12 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 14 2 0 0 0 0 9 4 1 0 0 0 0 10 7 1 0 0 0 0 11 5 1 0 0 0 0 12 16 1 0 0 0 0 13 8 1 0 0 0 0 14 17 1 0 0 0 0 15 3 1 0 0 0 0 16 13 2 0 0 0 0 17 15 2 0 0 0 0 18 8 1 0 0 0 0 19 14 1 0 0 0 0 20 19 1 0 0 0 0 22 1 1 0 0 0 0 23 4 1 0 0 0 0 24 7 2 0 0 0 0 25 9 1 0 0 0 0 26 10 2 0 0 0 0 27 11 1 0 0 0 0 28 33 1 0 0 0 0 29 32 1 0 0 0 0 30 18 1 0 0 0 0 31 18 2 0 0 0 0 32 22 1 0 0 0 0 33 23 1 0 0 0 0 34 25 2 0 0 0 0 35 24 1 0 0 0 0 36 27 2 0 0 0 0 37 35 2 0 0 0 0 38 31 1 0 0 0 0 39 30 2 0 0 0 0 40 38 2 0 0 0 0 10 6 1 0 0 0 0 37 26 1 0 0 0 0 13 20 1 0 0 0 0 40 39 1 0 0 0 0 9 11 2 0 0 0 0 36 34 1 0 0 0 0 M CHG 2 1 1 21 -1 M END > (S1324) S1324 > (S1324) 3-(2-hydroxyethyl)-2-[(E)-2-(3-{(E)-2-[3-(2-hydroxyethyl)-1,3-benzothiazol-2(3H)-ylidene]ethylidene}-2-phenyl-1-cyclopenten-1-yl)ethenyl]-1,3-benzothiazol-3-ium chloride > (S1324) none > (S1324) 809.0 > (S1324) HC; DY > (S1324) true $$$$ -ISIS- 11270914432D 46 51 0 0 0 0 0 0 0 0999 V2000 2.9542 -8.3292 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.6042 -5.3292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.2417 -5.8500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -7.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 -8.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -6.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9292 -5.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9000 -4.5667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1750 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7250 -4.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 -7.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9750 -9.0542 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 6.8167 -5.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 -6.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6792 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4792 -3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -9.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4625 -6.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2125 -5.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6417 -6.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7875 -8.9042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1625 -9.1917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1125 -9.8667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8292 -8.2417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -6.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4625 -8.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -6.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4292 -5.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 -6.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 -8.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 -5.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4625 -6.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6542 -3.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3500 -5.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7750 -6.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8917 -3.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 -9.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0500 -10.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8292 -10.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2417 -3.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4792 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5208 -6.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1042 -5.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2000 -6.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6542 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 13 1 0 0 0 0 3 2 1 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 3 2 0 0 0 0 8 2 1 0 0 0 0 9 5 1 0 0 0 0 10 8 1 0 0 0 0 11 4 1 0 0 0 0 13 20 2 0 0 0 0 14 11 2 0 0 0 0 15 7 1 0 0 0 0 16 8 1 0 0 0 0 17 1 1 0 0 0 0 18 9 1 0 0 0 0 19 28 2 0 0 0 0 20 29 1 0 0 0 0 21 12 1 0 0 0 0 22 12 1 0 0 0 0 23 12 1 0 0 0 0 24 12 1 0 0 0 0 25 14 1 0 0 0 0 26 5 2 0 0 0 0 27 6 1 0 0 0 0 28 25 1 0 0 0 0 29 25 2 0 0 0 0 30 26 1 0 0 0 0 31 27 2 0 0 0 0 32 18 2 0 0 0 0 33 30 2 0 0 0 0 34 16 1 0 0 0 0 35 15 1 0 0 0 0 36 15 2 0 0 0 0 37 16 2 0 0 0 0 38 17 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 41 34 2 0 0 0 0 42 37 1 0 0 0 0 43 36 1 0 0 0 0 44 35 2 0 0 0 0 45 43 2 0 0 0 0 46 42 2 0 0 0 0 6 9 2 0 0 0 0 33 18 1 0 0 0 0 32 31 1 0 0 0 0 13 19 1 0 0 0 0 10 7 1 0 0 0 0 46 41 1 0 0 0 0 44 45 1 0 0 0 0 M CHG 2 1 1 12 -1 M END > (S1326) S1326 > (S1326) 1-butyl-2-{(E)-2-[4-(3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)phenyl]ethenyl}benzo[cd]indolium tetrafluoroborate > (S1326) none > (S1326) 182-183 ?C > (S1326) 692.0 > (S1326) HC; DY > (S1326) true $$$$ -ISIS- 11270914432D 33 35 0 0 0 0 0 0 0 0999 V2000 2.1042 -6.3542 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.6542 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 -6.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 -5.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 -4.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -5.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 -7.0792 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 0.6125 -4.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 -6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 -4.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -5.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7542 -3.3542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.1000 -6.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2583 -7.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2667 -7.8917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -6.2667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9375 -6.9417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3167 -7.2250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -4.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -4.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 -4.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 -4.8625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -4.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 -4.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 -3.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9292 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -3.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 -7.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9792 -8.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 2 1 0 0 0 0 8 4 1 0 0 0 0 9 3 2 0 0 0 0 10 6 2 0 0 0 0 11 14 2 0 0 0 0 12 20 2 0 0 0 0 13 12 1 0 0 0 0 14 9 1 0 0 0 0 15 1 1 0 0 0 0 16 7 1 0 0 0 0 17 7 1 0 0 0 0 18 7 1 0 0 0 0 19 7 1 0 0 0 0 20 26 1 0 0 0 0 21 25 2 0 0 0 0 22 10 1 0 0 0 0 23 5 1 0 0 0 0 24 11 1 0 0 0 0 25 22 1 0 0 0 0 26 22 2 0 0 0 0 27 8 2 0 0 0 0 28 23 2 0 0 0 0 29 13 1 0 0 0 0 30 13 1 0 0 0 0 31 15 1 0 0 0 0 32 31 1 0 0 0 0 33 32 1 0 0 0 0 5 4 2 0 0 0 0 11 8 1 0 0 0 0 27 28 1 0 0 0 0 12 21 1 0 0 0 0 M CHG 2 1 1 7 -1 M END > (S1327) S1327 > (S1327) 1-butyl-6-chloro-2-{(E)-2-[4-(dimethylamino)phenyl]ethenyl}benzo[cd]indolium tetrafluoroborate > (S1327) none > (S1327) 687.0 > (S1327) HC; DY > (S1327) true $$$$ -ISIS- 11270914432D 43 44 0 0 0 0 0 0 0 0999 V2000 -1.5083 -1.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.2750 1.0125 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.2792 1.1500 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.7417 -1.7500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.9542 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 -1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6375 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0583 -1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -0.6625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8333 -0.6042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2292 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8708 0.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9292 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0458 0.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1042 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8833 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0500 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 1.4208 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.0250 0.7958 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.6833 1.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9958 0.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6167 1.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5292 1.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 -1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2875 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4000 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1667 0.5625 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1.7375 -3.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 -3.8667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -3.8792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 5 25 2 0 0 0 0 6 1 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 1 1 0 0 0 0 10 5 1 0 0 0 0 11 6 1 0 0 0 0 12 4 1 0 0 0 0 13 27 2 0 0 0 0 14 16 2 0 0 0 0 15 7 2 0 0 0 0 16 8 1 0 0 0 0 17 9 2 0 0 0 0 18 12 1 0 0 0 0 19 2 1 0 0 0 0 20 3 1 0 0 0 0 21 2 2 0 0 0 0 22 2 2 0 0 0 0 23 3 2 0 0 0 0 24 3 2 0 0 0 0 25 29 1 0 0 0 0 26 6 1 0 0 0 0 27 17 1 0 0 0 0 28 18 2 0 0 0 0 29 32 2 0 0 0 0 30 26 2 0 0 0 0 31 33 2 0 0 0 0 32 31 1 0 0 0 0 33 30 1 0 0 0 0 34 1 1 0 0 0 0 35 4 1 0 0 0 0 36 10 1 0 0 0 0 37 10 1 0 0 0 0 38 11 1 0 0 0 0 39 11 1 0 0 0 0 42 41 1 0 0 0 0 43 41 1 0 0 0 0 7 11 1 0 0 0 0 13 15 1 0 0 0 0 12 8 2 0 0 0 0 14 28 1 0 0 0 0 M CHG 4 1 1 19 -1 20 -1 40 1 M END > (S1346) S1346 > (S1346) sodium 1,3,3-trimethyl-2-[(1E,3E,5E)-7-(1,3,3-trimethyl-5-sulfonato-1,3-dihydro-2H-indol-2-ylidene)-1,3,5-heptatrienyl]-3H-indolium-5-sulfonate hydrate > (S1346) 135408-43-4 > (S1346) 750.0 > (S1346) HC; DY > (S1346) 3H-Indolium, 2-[7-(1,3-dihydro-1,3,3-trimethyl-5-sulfo-2H-indol-2-ylidene)-1,3,5-heptatrienyl]-1,3,3-trimethyl-5-sulfo-, inner salt, sodium salt, monohydrate (9CI) > (S1346) true $$$$ -ISIS- 11270914432D 44 47 0 0 0 0 0 0 0 0999 V2000 0.8042 -5.2000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.2750 -4.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 -2.4292 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 9.5917 -2.2917 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 8.0625 -5.2000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.6750 -3.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0750 -3.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 -4.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2792 -4.1125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4792 -4.0542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.5417 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5542 -5.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2583 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4125 -4.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5625 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2500 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4250 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8417 -4.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 -4.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1167 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 -4.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3667 -4.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2458 -2.0292 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.3417 -2.6500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.3750 -1.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 -2.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9375 -1.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8500 -1.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 -3.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7167 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 -6.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4125 -4.0792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.3167 -5.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5042 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5292 -3.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -4.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4875 -2.8792 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 3.6875 -6.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1167 -6.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 -6.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 13 2 0 0 0 0 3 1 2 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 2 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 1 1 0 0 0 0 10 2 1 0 0 0 0 11 3 1 0 0 0 0 12 6 1 0 0 0 0 13 20 1 0 0 0 0 14 3 1 0 0 0 0 15 22 2 0 0 0 0 16 32 2 0 0 0 0 17 19 2 0 0 0 0 18 7 2 0 0 0 0 19 8 1 0 0 0 0 20 23 2 0 0 0 0 21 14 2 0 0 0 0 22 21 1 0 0 0 0 23 15 1 0 0 0 0 24 9 2 0 0 0 0 25 12 1 0 0 0 0 26 4 1 0 0 0 0 27 5 1 0 0 0 0 28 4 2 0 0 0 0 29 4 2 0 0 0 0 30 5 2 0 0 0 0 31 5 2 0 0 0 0 32 24 1 0 0 0 0 33 25 2 0 0 0 0 34 1 1 0 0 0 0 35 15 1 0 0 0 0 36 6 1 0 0 0 0 37 10 1 0 0 0 0 38 10 1 0 0 0 0 39 11 1 0 0 0 0 40 11 1 0 0 0 0 42 22 1 0 0 0 0 43 44 1 0 0 0 0 44 42 1 0 0 0 0 7 11 1 0 0 0 0 16 18 1 0 0 0 0 23 43 1 0 0 0 0 12 8 2 0 0 0 0 17 33 1 0 0 0 0 M CHG 4 1 1 26 -1 27 -1 41 1 M END > (S1347) S1347 > (S1347) sodium 2-((E)-2-{2-chloro-3-[(E)-2-(1,3,3-trimethyl-5-sulfonato-1,3-dihydro-2H-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl}ethenyl)-1,3,3-trimethyl-3H-indolium-5-sulfonatesodium 2-((E)-2-{2-chloro-3 -[(E)-2-(1,3,3-trimethyl-5-sulfonato-1,3-dihydro-2H-ind ol-2-ylidene)ethylidene]-1-cyclohexen-1-yl}ethenyl)-1,3,3-trimethyl-3H-indolium-5-sulfonate > (S1347) 328064-20-6 > (S1347) 776.0 > (S1347) HC; DY > (S1347) 3H-Indolium, 2-[2-[2-chloro-3-[(1,3-dihydro-1,3,3-trimethyl-5-sulfo-2H-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-1,3,3-trimethyl-5-sulfo-, inner salt, sodium salt (9CI) > (S1347) true $$$$ -ISIS- 11270914432D 28 30 0 0 0 0 0 0 0 0999 V2000 2.3375 -3.0917 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.0542 -3.4375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.0042 -4.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 -3.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2667 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5792 -4.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3750 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6250 -3.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 -4.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 -2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -4.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8375 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4125 -4.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 -6.1750 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 3.7667 -3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8042 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6875 -4.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2125 -5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 -4.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9417 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4917 -3.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8917 -5.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6375 -5.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 -5.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 3 5 2 0 0 0 0 4 1 1 0 0 0 0 5 6 1 0 0 0 0 6 13 2 0 0 0 0 7 8 2 0 0 0 0 8 6 1 0 0 0 0 9 4 1 0 0 0 0 10 1 2 0 0 0 0 11 16 2 0 0 0 0 12 14 2 0 0 0 0 13 12 1 0 0 0 0 14 11 1 0 0 0 0 16 10 1 0 0 0 0 17 1 1 0 0 0 0 18 2 1 0 0 0 0 19 3 1 0 0 0 0 20 5 1 0 0 0 0 21 4 2 0 0 0 0 22 9 2 0 0 0 0 23 17 1 0 0 0 0 24 18 1 0 0 0 0 25 20 2 0 0 0 0 26 25 1 0 0 0 0 27 28 2 0 0 0 0 28 21 1 0 0 0 0 11 9 1 0 0 0 0 22 27 1 0 0 0 0 2 3 1 0 0 0 0 19 26 2 0 0 0 0 M CHG 2 1 1 15 -1 M END > (S1350) S1350 > (S1350) 1-ethyl-4-{(E)-3-[1-ethyl-4(1H)-quinolinylidene]-1-propenyl}quinolinium bromide > (S1350) 19764-88-6 > (S1350) 163-164 ?C > (S1350) 706.0 > (S1350) HC; DY > (S1350) Quinolinium, 1-ethyl-4-[3-(1-ethyl-4(1H)-quinolinylidene)-1-propenyl]-, bromide (9CI); 4,4'-Carbocyanine bromide, 1,1'-diethyl- (8CI); 4,4'-Quinocarbocyanine bromide, 1,1'-diethyl-; Quinolinium, 1-ethyl-4-[3-(1-ethyl-4(1H)-quinolylidene)propenyl]-, bromide (8CI); 1,1'-Diethyl-4,4'-quinocyanine bromide; Cryptocyanine bromide; NK 36 > (S1350) true $$$$ -ISIS- 11270914432D 46 50 0 0 0 0 0 0 0 0999 V2000 0.6250 -3.3167 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.0792 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8417 -3.1125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0542 -2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1500 -1.9750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2625 -2.1292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2250 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3792 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9500 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3792 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6542 -2.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 -2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 -3.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2042 -2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 -4.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 -4.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3417 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8875 -5.4375 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 4.2667 -4.5167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4750 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6000 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2083 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0417 -3.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1625 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4250 -1.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0250 -2.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 0.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 -5.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4583 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8292 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8542 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2958 -4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4417 -4.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 14 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 8 2 1 0 0 0 0 9 3 1 0 0 0 0 10 6 2 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 13 8 1 0 0 0 0 14 15 1 0 0 0 0 15 7 2 0 0 0 0 16 17 2 0 0 0 0 17 3 1 0 0 0 0 18 5 2 0 0 0 0 19 11 1 0 0 0 0 20 10 1 0 0 0 0 21 26 1 0 0 0 0 22 6 1 0 0 0 0 23 13 1 0 0 0 0 24 12 2 0 0 0 0 26 22 1 0 0 0 0 27 1 1 0 0 0 0 28 20 1 0 0 0 0 29 20 2 0 0 0 0 30 19 2 0 0 0 0 31 18 1 0 0 0 0 32 4 1 0 0 0 0 33 36 2 0 0 0 0 34 23 2 0 0 0 0 35 31 2 0 0 0 0 36 29 1 0 0 0 0 37 28 2 0 0 0 0 38 30 1 0 0 0 0 39 31 1 0 0 0 0 40 33 1 0 0 0 0 41 26 1 0 0 0 0 42 39 1 0 0 0 0 43 40 1 0 0 0 0 44 38 1 0 0 0 0 45 27 1 0 0 0 0 46 32 1 0 0 0 0 12 9 1 0 0 0 0 35 24 1 0 0 0 0 21 7 1 0 0 0 0 33 37 1 0 0 0 0 11 13 2 0 0 0 0 34 30 1 0 0 0 0 M CHG 2 1 1 25 -1 M END > (S1360) S1360 > (S1360) 3-ethyl-2-{(E)-2-[3-{(E)-2-[3-ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene]ethylidene}-2-(4-methoxyphenyl)-5-methyl-1-cyclohexen-1-yl]ethenyl}-5-methoxy-1,3-benzothiazol-3-ium iodide > (S1360) none > (S1360) 248-250 ?C > (S1360) 796.0 > (S1360) HC; DY > (S1360) true $$$$ -ISIS- 11270914432D 42 46 0 0 0 0 0 0 0 0999 V2000 0.6292 -3.3167 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.0875 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8500 -3.1125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.5292 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 -1.9750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 -2.1292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 -2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3875 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9542 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3792 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6542 -2.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 -2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 -3.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -4.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 -4.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 -5.3292 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 4.2750 -4.5167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4792 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0417 -3.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2042 -2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 0.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3417 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 -5.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8292 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2958 -4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4417 -4.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6042 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1667 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8000 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 14 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 7 2 1 0 0 0 0 8 3 1 0 0 0 0 9 5 2 0 0 0 0 10 1 1 0 0 0 0 11 4 1 0 0 0 0 12 10 1 0 0 0 0 13 7 1 0 0 0 0 14 15 1 0 0 0 0 15 6 2 0 0 0 0 16 17 2 0 0 0 0 17 3 1 0 0 0 0 18 9 1 0 0 0 0 19 5 1 0 0 0 0 20 22 1 0 0 0 0 22 19 1 0 0 0 0 23 1 1 0 0 0 0 24 18 1 0 0 0 0 25 18 2 0 0 0 0 26 4 1 0 0 0 0 27 28 2 0 0 0 0 28 25 1 0 0 0 0 29 24 2 0 0 0 0 30 10 2 0 0 0 0 31 11 1 0 0 0 0 32 27 1 0 0 0 0 33 13 1 0 0 0 0 34 12 2 0 0 0 0 35 22 1 0 0 0 0 36 32 1 0 0 0 0 37 23 1 0 0 0 0 38 26 1 0 0 0 0 39 31 2 0 0 0 0 40 30 1 0 0 0 0 41 33 2 0 0 0 0 42 40 2 0 0 0 0 12 8 1 0 0 0 0 42 34 1 0 0 0 0 20 6 1 0 0 0 0 27 29 1 0 0 0 0 11 13 2 0 0 0 0 41 39 1 0 0 0 0 M CHG 2 1 1 21 -1 M END > (S1361) S1361 > (S1361) 3-ethyl-2-{(E)-2-[3-{(E)-2-[3-ethyl-1,3-benzothiazol-2(3H)-ylidene]ethylidene}-2-(4-methoxyphenyl)-5-methyl-1-cyclohexen-1-yl]ethenyl}-1,3-benzothiazol-3-ium iodide > (S1361) none > (S1361) 245-247 ?C > (S1361) 779.0 > (S1361) HC; DY > (S1361) true $$$$ -ISIS- 11270914432D 54 59 0 0 0 0 0 0 0 0999 V2000 0.6875 -3.3167 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1417 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9167 -6.5917 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.9042 -3.1125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.1125 -2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2125 -1.9750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 -2.1292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4417 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0125 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4417 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 -2.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1625 -3.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2125 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2625 -2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3292 -7.3125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.6292 -6.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5042 -5.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -4.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0375 -4.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4042 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 -4.5167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5375 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2125 -7.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4917 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6542 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1458 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1042 -3.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2250 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7458 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4917 -8.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7792 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4792 -1.7125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9708 -2.0417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.7792 -7.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 0.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -5.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0667 -8.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 -4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5042 -4.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 15 2 0 0 0 0 3 1 2 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 11 1 0 0 0 0 8 17 1 0 0 0 0 9 2 1 0 0 0 0 10 3 1 0 0 0 0 11 8 2 0 0 0 0 12 5 1 0 0 0 0 13 6 1 0 0 0 0 14 9 1 0 0 0 0 15 16 1 0 0 0 0 16 7 2 0 0 0 0 17 18 2 0 0 0 0 18 3 1 0 0 0 0 19 4 1 0 0 0 0 20 6 2 0 0 0 0 21 12 1 0 0 0 0 22 4 1 0 0 0 0 23 4 2 0 0 0 0 24 4 2 0 0 0 0 25 11 1 0 0 0 0 26 8 1 0 0 0 0 27 30 1 0 0 0 0 28 13 2 0 0 0 0 29 14 1 0 0 0 0 30 26 1 0 0 0 0 31 1 1 0 0 0 0 32 19 1 0 0 0 0 33 19 2 0 0 0 0 34 25 1 0 0 0 0 35 25 2 0 0 0 0 36 21 2 0 0 0 0 37 20 1 0 0 0 0 38 5 1 0 0 0 0 39 42 2 0 0 0 0 40 29 2 0 0 0 0 41 37 2 0 0 0 0 42 35 1 0 0 0 0 43 34 2 0 0 0 0 44 32 2 0 0 0 0 45 33 1 0 0 0 0 46 36 1 0 0 0 0 47 37 1 0 0 0 0 48 45 2 0 0 0 0 49 39 1 0 0 0 0 50 30 1 0 0 0 0 51 48 1 0 0 0 0 52 49 1 0 0 0 0 53 31 1 0 0 0 0 54 38 1 0 0 0 0 13 10 1 0 0 0 0 41 28 1 0 0 0 0 27 7 1 0 0 0 0 39 43 1 0 0 0 0 12 14 2 0 0 0 0 40 36 1 0 0 0 0 44 48 1 0 0 0 0 M CHG 2 1 1 22 -1 M END > (S1362) S1362 > (S1362) 5-chloro-2-{(E)-2-[3-{(E)-2-[5-chloro-3-ethyl-1,3-benzothiazol-2(3H)-ylidene]ethylidene}-2-(4-methoxyphenyl)-5-methyl-1-cyclohexen-1-yl]ethenyl}-3-ethyl-1,3-benzothiazol-3-ium 4-methylbenzenesulfonate > (S1362) none > (S1362) 234-235 ?C > (S1362) 785.0 > (S1362) HC; DY > (S1362) true $$$$ -ISIS- 11270914432D 54 59 0 0 0 0 0 0 0 0999 V2000 0.7292 -3.3167 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1875 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 -6.3917 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.9500 -3.1125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.0542 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2542 -1.9750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 -2.1292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 -2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0542 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4875 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4792 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 -2.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -3.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 -6.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4417 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 -7.1125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.6708 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -5.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -5.6792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3042 -2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -4.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6500 -4.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3750 -4.5167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5792 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 -7.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -6.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2667 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7000 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1417 -3.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7042 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -8.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 -6.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6542 -0.3042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1333 -0.5917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 -7.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 0.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 -5.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 -8.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 -4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5417 -4.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 15 2 0 0 0 0 3 1 2 0 0 0 0 5 2 1 0 0 0 0 6 11 1 0 0 0 0 7 17 1 0 0 0 0 8 2 1 0 0 0 0 9 3 1 0 0 0 0 10 1 1 0 0 0 0 11 7 2 0 0 0 0 12 10 1 0 0 0 0 13 8 1 0 0 0 0 14 5 1 0 0 0 0 15 16 1 0 0 0 0 16 6 2 0 0 0 0 17 18 2 0 0 0 0 18 3 1 0 0 0 0 19 4 1 0 0 0 0 20 12 2 0 0 0 0 21 13 1 0 0 0 0 22 4 1 0 0 0 0 23 10 2 0 0 0 0 24 4 2 0 0 0 0 25 4 2 0 0 0 0 26 14 1 0 0 0 0 27 11 1 0 0 0 0 28 30 1 0 0 0 0 29 7 1 0 0 0 0 30 29 1 0 0 0 0 31 1 1 0 0 0 0 32 19 1 0 0 0 0 33 19 2 0 0 0 0 34 27 1 0 0 0 0 35 27 2 0 0 0 0 36 21 2 0 0 0 0 37 40 2 0 0 0 0 38 5 1 0 0 0 0 39 26 2 0 0 0 0 40 23 1 0 0 0 0 41 42 2 0 0 0 0 42 35 1 0 0 0 0 43 34 2 0 0 0 0 44 32 2 0 0 0 0 45 33 1 0 0 0 0 46 36 1 0 0 0 0 47 37 1 0 0 0 0 48 45 2 0 0 0 0 49 41 1 0 0 0 0 50 30 1 0 0 0 0 51 48 1 0 0 0 0 52 49 1 0 0 0 0 53 31 1 0 0 0 0 54 38 1 0 0 0 0 12 9 1 0 0 0 0 37 20 1 0 0 0 0 28 6 1 0 0 0 0 41 43 1 0 0 0 0 14 13 2 0 0 0 0 36 39 1 0 0 0 0 44 48 1 0 0 0 0 M CHG 2 1 1 22 -1 M END > (S1363) S1363 > (S1363) 6-chloro-2-{(E)-2-[3-{(E)-2-[6-chloro-3-ethyl-1,3-benzothiazol-2(3H)-ylidene]ethylidene}-2-(4-methoxyphenyl)-5-methyl-1-cyclohexen-1-yl]ethenyl}-3-ethyl-1,3-benzothiazol-3-ium 4-methylbenzenesulfonate > (S1363) none > (S1363) 266-268 ?C > (S1363) 785.0 > (S1363) HC; DY > (S1363) true $$$$ -ISIS- 11270914432D 45 49 0 0 0 0 0 0 0 0999 V2000 0.0167 -2.4792 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.4542 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 -4.3625 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.1917 -2.4042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.5375 -1.2542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 -1.2625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5958 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 -1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7542 -1.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7292 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2625 -4.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -5.0792 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.0167 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 -3.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5625 -3.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5792 -1.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7542 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 -3.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0625 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2625 -5.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 -4.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3500 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8958 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9917 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5792 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5583 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1625 -4.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1625 -5.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 -3.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1250 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 12 2 0 0 0 0 3 1 2 0 0 0 0 5 2 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 1 1 0 0 0 0 9 8 1 0 0 0 0 10 6 1 0 0 0 0 11 5 1 0 0 0 0 12 16 1 0 0 0 0 13 3 1 0 0 0 0 14 4 1 0 0 0 0 15 4 1 0 0 0 0 16 24 2 0 0 0 0 17 13 2 0 0 0 0 18 23 2 0 0 0 0 19 8 2 0 0 0 0 20 4 2 0 0 0 0 21 4 2 0 0 0 0 22 11 1 0 0 0 0 23 17 1 0 0 0 0 24 18 1 0 0 0 0 25 9 2 0 0 0 0 26 10 1 0 0 0 0 27 37 1 0 0 0 0 28 1 1 0 0 0 0 29 14 1 0 0 0 0 30 14 2 0 0 0 0 31 5 1 0 0 0 0 32 19 1 0 0 0 0 33 22 2 0 0 0 0 34 26 2 0 0 0 0 35 32 2 0 0 0 0 36 27 1 0 0 0 0 37 23 1 0 0 0 0 38 29 2 0 0 0 0 39 30 1 0 0 0 0 40 39 2 0 0 0 0 41 34 1 0 0 0 0 42 35 1 0 0 0 0 43 40 1 0 0 0 0 44 28 1 0 0 0 0 45 31 1 0 0 0 0 9 7 1 0 0 0 0 35 25 1 0 0 0 0 36 24 1 0 0 0 0 11 10 2 0 0 0 0 34 33 1 0 0 0 0 38 40 1 0 0 0 0 M CHG 2 1 1 15 -1 M END > (S1364) S1364 > (S1364) 3-ethyl-2-{(E)-2-[5-{(Z)-2-[3-ethyl-6-methyl-1,3-benzothiazol-2(3H)-ylidene]ethylidene}-2H-pyran-3(6H)-yl]ethenyl}-6-methyl-1,3-benzothiazol-3-ium 4-methylbenzenesulfonate > (S1364) none > (S1364) 229-231 ?C > (S1364) 769.0 > (S1364) HC; DY > (S1364) true $$$$ -ISIS- 11270914432D 57 63 0 0 0 0 0 0 0 0999 V2000 15.3417 -6.7000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 8.9375 -4.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -5.0292 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.9292 -4.9625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 13.2542 -3.2125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 11.6167 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1792 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4875 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9167 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6250 -4.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0917 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7625 -3.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7917 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3042 -3.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4667 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9417 -3.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7542 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6375 -7.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7625 -7.4167 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 16.0542 -6.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9375 -5.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0375 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 -5.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2125 -5.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6417 -5.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0750 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2667 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0375 -5.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6375 -7.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9167 -6.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -5.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9167 -8.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2042 -7.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2042 -7.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0750 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4042 -1.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7667 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9125 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5042 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2125 -6.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6375 -6.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3542 -4.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4917 -8.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 -5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4042 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0792 -1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2542 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9125 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3417 -6.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0667 -5.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7875 -5.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7792 -6.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0667 -6.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 24 2 0 0 0 0 4 2 1 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 7 2 2 0 0 0 0 8 2 1 0 0 0 0 9 11 2 0 0 0 0 10 17 2 0 0 0 0 11 6 1 0 0 0 0 12 16 2 0 0 0 0 13 14 1 0 0 0 0 14 8 2 0 0 0 0 15 7 1 0 0 0 0 16 6 1 0 0 0 0 17 23 1 0 0 0 0 18 15 2 0 0 0 0 19 1 1 0 0 0 0 20 1 1 0 0 0 0 21 1 2 0 0 0 0 22 1 2 0 0 0 0 23 18 1 0 0 0 0 24 29 1 0 0 0 0 25 4 1 0 0 0 0 26 4 1 0 0 0 0 27 8 1 0 0 0 0 28 7 1 0 0 0 0 29 23 2 0 0 0 0 30 19 1 0 0 0 0 31 19 2 0 0 0 0 32 3 1 0 0 0 0 33 30 2 0 0 0 0 34 31 1 0 0 0 0 35 34 2 0 0 0 0 36 5 1 0 0 0 0 37 9 1 0 0 0 0 38 11 1 0 0 0 0 39 10 1 0 0 0 0 40 17 1 0 0 0 0 41 25 2 0 0 0 0 42 25 1 0 0 0 0 43 26 2 0 0 0 0 44 26 1 0 0 0 0 45 35 1 0 0 0 0 46 32 1 0 0 0 0 47 36 1 0 0 0 0 48 49 1 0 0 0 0 49 38 2 0 0 0 0 50 40 2 0 0 0 0 51 50 1 0 0 0 0 52 43 1 0 0 0 0 53 44 2 0 0 0 0 54 41 1 0 0 0 0 55 42 2 0 0 0 0 56 55 1 0 0 0 0 57 53 1 0 0 0 0 35 33 1 0 0 0 0 28 27 1 0 0 0 0 57 52 2 0 0 0 0 56 54 2 0 0 0 0 5 9 1 0 0 0 0 3 10 1 0 0 0 0 48 37 2 0 0 0 0 51 39 2 0 0 0 0 M CHG 2 3 1 20 -1 M END > (S1365) S1365 > (S1365) 4-[(E)-2-(2-(diphenylamino)-3-{(E)-2-[1-ethyl-4(1H)-quinolinylidene]ethylidene}-1-cyclopenten-1-yl)ethenyl]-1-ethylquinolinium 4-methylbenzenesulfonate > (S1365) none > (S1365) 990.0 > (S1365) HC; DY > (S1365) Quinolinium, 4-[2-[2-(diphenylamino)-3-[(1-ethyl-4(1H)-quinolinylidene)ethylidene]-1-cyclopenten-1-yl]ethenyl]-1-ethyl-, salt with 4- methylbenzenesulfonic acid (1:1) (9CI) > (S1365) true $$$$ -ISIS- 11270914432D 45 49 0 0 0 0 0 0 0 0999 V2000 0.8917 -3.2292 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.3542 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6375 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 -5.9417 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 8.0875 -3.1792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.5125 -1.9667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 -2.0667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 -1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3375 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6875 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6542 -3.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 -3.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6333 -6.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8042 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 -6.6542 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.9375 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0625 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4917 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4875 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 -5.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3333 -5.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5042 -2.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2167 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -4.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 -4.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6333 -7.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3458 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5208 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6292 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1917 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9750 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 -4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -4.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3458 -7.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 -6.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 -0.5167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.1000 -0.5750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 -7.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7708 -7.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 -4.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5375 -4.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 12 2 0 0 0 0 3 1 2 0 0 0 0 5 2 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 1 1 0 0 0 0 9 8 2 0 0 0 0 10 6 1 0 0 0 0 11 5 1 0 0 0 0 12 18 1 0 0 0 0 13 3 1 0 0 0 0 14 4 1 0 0 0 0 15 9 1 0 0 0 0 16 10 1 0 0 0 0 17 4 1 0 0 0 0 18 25 2 0 0 0 0 19 13 2 0 0 0 0 20 26 2 0 0 0 0 21 8 1 0 0 0 0 22 4 2 0 0 0 0 23 4 2 0 0 0 0 24 11 1 0 0 0 0 25 20 1 0 0 0 0 26 19 1 0 0 0 0 27 37 1 0 0 0 0 28 1 1 0 0 0 0 29 14 1 0 0 0 0 30 14 2 0 0 0 0 31 35 1 0 0 0 0 32 16 2 0 0 0 0 33 5 1 0 0 0 0 34 24 2 0 0 0 0 35 21 2 0 0 0 0 36 27 1 0 0 0 0 37 26 1 0 0 0 0 38 29 2 0 0 0 0 39 30 1 0 0 0 0 40 31 1 0 0 0 0 41 32 1 0 0 0 0 42 39 2 0 0 0 0 43 42 1 0 0 0 0 44 28 1 0 0 0 0 45 33 1 0 0 0 0 9 7 1 0 0 0 0 31 15 2 0 0 0 0 36 25 1 0 0 0 0 11 10 2 0 0 0 0 32 34 1 0 0 0 0 38 42 1 0 0 0 0 M CHG 2 1 1 17 -1 M END > (S1366) S1366 > (S1366) 6-chloro-2-{(E)-2-[5-{(Z)-2-[6-chloro-3-ethyl-1,3-benzothiazol-2(3H)-ylidene]ethylidene}-2H-pyran-3(6H)-yl]ethenyl}-3-ethyl-1,3-benzothiazol-3-ium 4-methylbenzenesulfonate > (S1366) none > (S1366) 238-240 ?C > (S1366) 772.0 > (S1366) HC; DY > (S1366) true $$$$ -ISIS- 11270914432D 45 49 0 0 0 0 0 0 0 0999 V2000 0.7667 -2.5292 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.2542 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 -5.3167 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.9667 -2.7250 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.2292 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4375 -1.4917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 -1.3875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5875 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2625 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5375 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5875 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4042 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -6.0292 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.8292 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3792 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 -4.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 -4.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0917 -2.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -3.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7542 -0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 -3.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 -6.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9958 -1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8917 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0417 -3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5750 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 -6.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4833 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7292 -1.7042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8333 -1.1750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4833 -6.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2000 -6.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 12 2 0 0 0 0 3 1 2 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 3 1 0 0 0 0 9 5 1 0 0 0 0 10 6 2 0 0 0 0 11 7 1 0 0 0 0 12 18 1 0 0 0 0 13 3 1 0 0 0 0 14 4 1 0 0 0 0 15 6 1 0 0 0 0 16 9 1 0 0 0 0 17 4 1 0 0 0 0 18 24 2 0 0 0 0 19 13 2 0 0 0 0 20 23 2 0 0 0 0 21 4 2 0 0 0 0 22 4 2 0 0 0 0 23 19 1 0 0 0 0 24 20 1 0 0 0 0 25 37 1 0 0 0 0 26 11 1 0 0 0 0 27 10 1 0 0 0 0 28 1 1 0 0 0 0 29 14 1 0 0 0 0 30 14 2 0 0 0 0 31 15 2 0 0 0 0 32 16 2 0 0 0 0 33 5 1 0 0 0 0 34 31 1 0 0 0 0 35 26 2 0 0 0 0 36 25 1 0 0 0 0 37 23 1 0 0 0 0 38 29 2 0 0 0 0 39 30 1 0 0 0 0 40 32 1 0 0 0 0 41 31 1 0 0 0 0 42 39 2 0 0 0 0 43 42 1 0 0 0 0 44 28 1 0 0 0 0 45 33 1 0 0 0 0 10 8 1 0 0 0 0 34 27 2 0 0 0 0 36 24 1 0 0 0 0 9 11 2 0 0 0 0 35 32 1 0 0 0 0 38 42 1 0 0 0 0 M CHG 2 1 1 17 -1 M END > (S1367) S1367 > (S1367) 5-chloro-2-{(E)-2-[5-{(Z)-2-[5-chloro-3-ethyl-1,3-benzothiazol-2(3H)-ylidene]ethylidene}-2H-pyran-3(6H)-yl]ethenyl}-3-ethyl-1,3-benzothiazol-3-ium 4-methylbenzenesulfonate > (S1367) none > (S1367) 236-238 ?C > (S1367) 772.0 > (S1367) HC; DY > (S1367) true $$$$ -ISIS- 11270914432D 47 51 0 0 0 0 0 0 0 0999 V2000 0.5042 -2.6542 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.9792 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -2.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7750 -5.6625 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.7000 -2.7500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.0458 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 -1.5292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.3042 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9750 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2667 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 -2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 -6.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1292 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -6.3792 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.5542 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1125 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8292 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 -3.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4542 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0375 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 -6.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 -5.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2833 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6125 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7917 -3.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2792 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8292 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -3.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 -7.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 -6.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 -6.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1125 -1.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4417 -1.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0750 -7.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9292 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5333 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 -4.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1167 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 12 2 0 0 0 0 3 1 2 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 3 1 0 0 0 0 9 5 1 0 0 0 0 10 6 2 0 0 0 0 11 7 1 0 0 0 0 12 18 1 0 0 0 0 13 3 1 0 0 0 0 14 4 1 0 0 0 0 15 6 1 0 0 0 0 16 9 1 0 0 0 0 17 4 1 0 0 0 0 18 24 2 0 0 0 0 19 13 2 0 0 0 0 20 23 2 0 0 0 0 21 4 2 0 0 0 0 22 4 2 0 0 0 0 23 19 1 0 0 0 0 24 20 1 0 0 0 0 25 37 1 0 0 0 0 26 11 1 0 0 0 0 27 10 1 0 0 0 0 28 1 1 0 0 0 0 29 14 1 0 0 0 0 30 14 2 0 0 0 0 31 15 2 0 0 0 0 32 16 2 0 0 0 0 33 5 1 0 0 0 0 34 31 1 0 0 0 0 35 26 2 0 0 0 0 36 25 1 0 0 0 0 37 23 1 0 0 0 0 38 29 2 0 0 0 0 39 30 1 0 0 0 0 40 39 2 0 0 0 0 41 31 1 0 0 0 0 42 32 1 0 0 0 0 43 40 1 0 0 0 0 44 42 1 0 0 0 0 45 41 1 0 0 0 0 46 28 1 0 0 0 0 47 33 1 0 0 0 0 10 8 1 0 0 0 0 34 27 2 0 0 0 0 36 24 1 0 0 0 0 9 11 2 0 0 0 0 35 32 1 0 0 0 0 38 40 1 0 0 0 0 M CHG 2 1 1 17 -1 M END > (S1368) S1368 > (S1368) 3-ethyl-2-{(E)-2-[5-{(Z)-2-[3-ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene]ethylidene}-2H-pyran-3(6H)-yl]ethenyl}-5-methoxy-1,3-benzothiazol-3-ium 4-methylbenzenesulfonate > (S1368) 328063-95-2 > (S1368) 240-242 ?C > (S1368) 782.0 > (S1368) HC; DY > (S1368) Benzothiazolium, 3-ethyl-2-[2-[5-[(3-ethyl-5-methoxy-2(3H)-benzothiazolylidene)ethylidene]-5,6-dihydro-2H-pyran-3-yl]ethenyl]-5-methoxy-, salt with 4-methylbenzenesulfonic acid (1:1) (9CI) > (S1368) true $$$$ -ISIS- 11270914432D 61 66 0 0 0 0 0 0 0 0999 V2000 0.2542 -1.4417 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.6625 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2542 -1.9667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.3542 -4.0875 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.5292 -4.2292 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.0042 -0.6625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.2417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 -0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 0.0125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.9792 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8292 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2750 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 -4.7417 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.2250 -3.4750 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.8625 -3.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 -4.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7750 -4.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8417 -4.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4542 -5.1542 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 4.5792 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1375 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2917 -3.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 -2.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3917 -3.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7625 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4583 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4542 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6667 -4.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0417 -5.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6667 -5.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8292 -5.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4500 -6.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0875 -3.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3917 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6333 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2375 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2833 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0042 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0292 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 17 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 34 1 0 0 0 0 6 33 1 0 0 0 0 7 2 1 0 0 0 0 8 14 2 0 0 0 0 9 3 1 0 0 0 0 10 1 1 0 0 0 0 11 8 1 0 0 0 0 12 4 1 0 0 0 0 13 10 2 0 0 0 0 14 20 1 0 0 0 0 15 8 1 0 0 0 0 16 7 1 0 0 0 0 17 19 1 0 0 0 0 18 3 1 0 0 0 0 19 15 2 0 0 0 0 20 18 2 0 0 0 0 21 5 1 0 0 0 0 22 6 1 0 0 0 0 23 5 2 0 0 0 0 24 5 2 0 0 0 0 25 6 2 0 0 0 0 26 6 2 0 0 0 0 28 11 1 0 0 0 0 29 11 1 0 0 0 0 30 31 1 0 0 0 0 31 14 1 0 0 0 0 32 1 1 0 0 0 0 33 37 1 0 0 0 0 34 36 1 0 0 0 0 35 4 1 0 0 0 0 36 32 1 0 0 0 0 37 35 1 0 0 0 0 38 10 1 0 0 0 0 39 12 1 0 0 0 0 40 13 1 0 0 0 0 41 16 1 0 0 0 0 42 27 1 0 0 0 0 43 27 1 0 0 0 0 44 27 1 0 0 0 0 45 29 2 0 0 0 0 46 29 1 0 0 0 0 47 28 2 0 0 0 0 48 28 1 0 0 0 0 49 43 1 0 0 0 0 50 44 1 0 0 0 0 51 42 1 0 0 0 0 52 39 2 0 0 0 0 53 38 2 0 0 0 0 54 41 2 0 0 0 0 55 53 1 0 0 0 0 56 45 1 0 0 0 0 57 46 2 0 0 0 0 58 47 1 0 0 0 0 59 48 2 0 0 0 0 60 59 1 0 0 0 0 61 57 1 0 0 0 0 13 9 1 0 0 0 0 55 40 2 0 0 0 0 15 30 1 0 0 0 0 61 56 2 0 0 0 0 60 58 2 0 0 0 0 12 16 2 0 0 0 0 54 52 1 0 0 0 0 M CHG 4 1 1 21 -1 22 -1 27 1 M END > (S1369) S1369 > (S1369) N,N-diethyl-1-ethanaminium 3-{2-[(Z)-2-(2-(diphenylamino)-3-{(E)-2-[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl}-2-cyclopenten-1-ylidene)ethylidene]-1,3-benzothiazol-3-yl}-1-propanesulfo nate > (S1369) 185840-01-1 > (S1369) HC; DY > (S1369) Benzothiazolium, 2-[2-[2-(diphenylamino)-3-[[3-(3-sulfopropyl)-2(3H)-benzothiazolylidene]ethylidene]-1-cyclopenten-1-yl]ethenyl]-3-(3-sulfopropyl)-, inner salt, compd. with N,N-diethylethanamine (1:1) (9CI) > (S1369) true $$$$ -ISIS- 11270914432D 34 36 0 0 0 0 0 0 0 0999 V2000 1.4042 -2.9167 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.2250 -2.7375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.4375 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -4.5542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4167 -1.6750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0500 -1.7542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8417 -2.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6917 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2042 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 -4.1417 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7292 -2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 -4.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 -5.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 -3.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -3.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5042 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5875 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5417 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 -2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5042 -1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5292 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8375 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3500 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 13 2 0 0 0 0 4 1 2 0 0 0 0 6 3 1 0 0 0 0 7 4 1 0 0 0 0 8 1 1 0 0 0 0 9 2 1 0 0 0 0 10 8 2 0 0 0 0 11 6 1 0 0 0 0 12 5 1 0 0 0 0 13 18 1 0 0 0 0 14 4 1 0 0 0 0 15 5 2 0 0 0 0 16 5 2 0 0 0 0 17 5 2 0 0 0 0 18 20 2 0 0 0 0 19 14 2 0 0 0 0 20 19 1 0 0 0 0 21 1 1 0 0 0 0 22 2 1 0 0 0 0 23 6 1 0 0 0 0 24 6 1 0 0 0 0 25 7 1 0 0 0 0 26 7 1 0 0 0 0 27 8 1 0 0 0 0 28 9 1 0 0 0 0 29 10 1 0 0 0 0 30 11 1 0 0 0 0 31 27 2 0 0 0 0 32 28 2 0 0 0 0 33 30 2 0 0 0 0 34 31 1 0 0 0 0 10 7 1 0 0 0 0 34 29 2 0 0 0 0 9 11 2 0 0 0 0 33 32 1 0 0 0 0 M CHG 2 1 1 12 -1 M END > (S1370) S1370 > (S1370) 1,3,3-trimethyl-2-[(1E,3E)-5-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-1,3-pentadienyl]-3H-indolium perchlorate > (S1370) 81666-87-7 > (S1370) 637.0 > (S1370) HC; DY > (S1370) 3H-Indolium, 2-[5-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1,3-pentadienyl]-1,3,3-trimethyl-, perchlorate (9CI); 1,3,3-Trimethyl-2-[5-(1,3,3-trimethyl-2-indolinylidene)-1,3-pentadienyl]-3H-indolium perchlorate (6CI); 1,1',3,3,3',3'-Hexamethylindodicarbocyanine perchlorate; NK 2670; PD 643 > (S1370) true $$$$ -ISIS- 11270914432D 65 70 0 0 0 0 0 0 0 0999 V2000 0.9875 -2.0542 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.3917 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -2.4167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.3750 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -4.6750 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.3292 -4.7250 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.7167 -1.1167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5417 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 -0.8417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.7125 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5417 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5417 -0.5125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.2125 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8750 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6042 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9917 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5042 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -5.3417 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.0000 -3.9667 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6375 -4.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 -5.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 -5.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6542 -5.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7542 -5.1917 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 3.8250 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1375 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1542 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0792 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 -4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9167 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9375 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1167 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 -3.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1667 -3.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9417 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6083 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7708 -1.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9125 -1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9667 -4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3417 -5.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9625 -5.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5167 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2625 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1292 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7417 -6.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3875 -3.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6917 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9917 1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7042 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 17 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 38 1 0 0 0 0 7 37 1 0 0 0 0 8 2 1 0 0 0 0 9 16 2 0 0 0 0 10 3 1 0 0 0 0 11 4 1 0 0 0 0 12 5 2 0 0 0 0 13 8 1 0 0 0 0 14 9 1 0 0 0 0 15 9 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 18 3 1 0 0 0 0 19 15 2 0 0 0 0 20 18 2 0 0 0 0 21 5 1 0 0 0 0 22 11 1 0 0 0 0 23 6 1 0 0 0 0 24 7 1 0 0 0 0 25 6 2 0 0 0 0 26 6 2 0 0 0 0 27 7 2 0 0 0 0 28 7 2 0 0 0 0 30 14 1 0 0 0 0 31 14 1 0 0 0 0 32 16 1 0 0 0 0 33 32 1 0 0 0 0 34 1 1 0 0 0 0 35 13 1 0 0 0 0 36 12 1 0 0 0 0 37 43 1 0 0 0 0 38 42 1 0 0 0 0 39 4 1 0 0 0 0 40 21 2 0 0 0 0 41 22 2 0 0 0 0 42 34 1 0 0 0 0 43 39 1 0 0 0 0 44 35 2 0 0 0 0 45 40 1 0 0 0 0 46 40 1 0 0 0 0 47 41 1 0 0 0 0 48 29 1 0 0 0 0 49 29 1 0 0 0 0 50 29 1 0 0 0 0 51 30 2 0 0 0 0 52 30 1 0 0 0 0 53 31 2 0 0 0 0 54 31 1 0 0 0 0 55 47 1 0 0 0 0 56 46 1 0 0 0 0 57 49 1 0 0 0 0 58 50 1 0 0 0 0 59 48 1 0 0 0 0 60 51 1 0 0 0 0 61 52 2 0 0 0 0 62 53 1 0 0 0 0 63 54 2 0 0 0 0 64 63 1 0 0 0 0 65 61 1 0 0 0 0 12 10 1 0 0 0 0 45 36 2 0 0 0 0 15 33 1 0 0 0 0 64 62 2 0 0 0 0 65 60 2 0 0 0 0 11 13 2 0 0 0 0 44 41 1 0 0 0 0 M CHG 4 1 1 23 -1 24 -1 29 1 M END > (S1371) S1371 > (S1371) N,N-diethyl-1-ethanaminium 3-{2-[(Z)-2-(2-(diphenylamino)-3-{(E)-2-[5-methoxy-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl}-2-cyclopenten-1-ylidene)ethylidene]-5-methoxy-1,3-benzothiazol- 3-yl}-1-propanesulfonate > (S1371) none > (S1371) 217-218 ?C > (S1371) 825.0 > (S1371) HC; DY > (S1371) true $$$$ -ISIS- 11270914432D 57 64 0 0 0 0 0 0 0 0999 V2000 -0.1333 -2.1667 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3042 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5750 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -5.3375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.0417 -2.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.7583 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3792 -0.8500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 -0.9417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6000 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1917 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 -2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 -1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5833 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4292 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 -6.0500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.1875 -4.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -4.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6000 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0583 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8417 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4292 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7375 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -6.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 -5.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2000 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 -6.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 -6.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8417 -2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9125 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6667 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8833 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 -6.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 -3.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5750 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6667 -2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7333 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2208 -1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0792 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4125 0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 13 2 0 0 0 0 3 1 2 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 3 1 0 0 0 0 9 5 1 0 0 0 0 10 6 2 0 0 0 0 11 7 1 0 0 0 0 12 15 2 0 0 0 0 13 17 1 0 0 0 0 14 3 1 0 0 0 0 15 18 1 0 0 0 0 16 12 1 0 0 0 0 17 16 2 0 0 0 0 18 14 2 0 0 0 0 19 6 1 0 0 0 0 20 9 1 0 0 0 0 21 4 1 0 0 0 0 22 4 1 0 0 0 0 23 4 2 0 0 0 0 24 4 2 0 0 0 0 25 10 1 0 0 0 0 26 11 1 0 0 0 0 27 12 1 0 0 0 0 28 19 1 0 0 0 0 29 20 1 0 0 0 0 30 1 1 0 0 0 0 31 26 2 0 0 0 0 32 28 1 0 0 0 0 33 21 1 0 0 0 0 34 21 2 0 0 0 0 35 5 1 0 0 0 0 36 33 2 0 0 0 0 37 34 1 0 0 0 0 38 37 2 0 0 0 0 39 15 1 0 0 0 0 40 43 1 0 0 0 0 41 20 2 0 0 0 0 42 19 2 0 0 0 0 43 39 1 0 0 0 0 44 27 1 0 0 0 0 45 27 2 0 0 0 0 46 29 2 0 0 0 0 47 28 2 0 0 0 0 48 38 1 0 0 0 0 49 30 1 0 0 0 0 50 35 1 0 0 0 0 51 41 1 0 0 0 0 52 42 1 0 0 0 0 53 44 2 0 0 0 0 54 45 1 0 0 0 0 55 52 2 0 0 0 0 56 51 2 0 0 0 0 57 54 2 0 0 0 0 10 8 1 0 0 0 0 32 25 2 0 0 0 0 55 47 1 0 0 0 0 40 16 1 0 0 0 0 57 53 1 0 0 0 0 9 11 2 0 0 0 0 31 29 1 0 0 0 0 46 56 1 0 0 0 0 36 38 1 0 0 0 0 M CHG 2 1 1 22 -1 M END > (S1373) S1373 > (S1373) 1-ethyl-2-[(E)-2-(3-{(E)-2-[1-ethylnaphtho[1,2-d][1,3]thiazol-2(1H)-ylidene]ethylidene}-2-phenyl-1-cyclohexen-1-yl)ethenyl]naphtho[1,2-d][1,3]thiazol-1-ium 4-methylbenzenesulfonate > (S1373) none > (S1373) 228-230 ?C > (S1373) 819.0 > (S1373) HC; DY > (S1373) Naphtho[1,2-d]thiazolium, 1-ethyl-2-[2-[3-[(1-ethylnaphtho[1,2-d]thiazol-2(1H)-ylidene)ethylidene]-2-phenyl-1-cyclohexen-1-yl]ethenyl]-, salt with 4- methylbenzenesulfonic acid (1:1) (9CI) > (S1373) true $$$$ -ISIS- 11270914432D 39 42 0 0 0 0 0 0 0 0999 V2000 0.5917 -2.6625 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.0625 -2.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 -2.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8125 -2.6417 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.1417 -1.4917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2542 -1.5125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0292 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3625 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9417 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3500 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 -5.1542 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 5.6292 -2.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 -3.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 -5.0917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5375 -5.2167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -5.9792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 -4.3292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9875 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3542 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0708 -1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7958 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1792 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3542 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1667 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2083 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7958 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5875 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 11 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 7 2 0 0 0 0 10 5 1 0 0 0 0 11 14 1 0 0 0 0 12 3 1 0 0 0 0 14 17 2 0 0 0 0 15 12 2 0 0 0 0 16 18 2 0 0 0 0 17 16 1 0 0 0 0 18 15 1 0 0 0 0 19 31 1 0 0 0 0 20 1 1 0 0 0 0 21 13 1 0 0 0 0 22 13 1 0 0 0 0 23 13 1 0 0 0 0 24 13 1 0 0 0 0 25 4 1 0 0 0 0 26 5 1 0 0 0 0 27 5 1 0 0 0 0 28 6 1 0 0 0 0 29 6 1 0 0 0 0 30 19 1 0 0 0 0 31 18 1 0 0 0 0 32 7 1 0 0 0 0 33 8 1 0 0 0 0 34 9 1 0 0 0 0 35 10 1 0 0 0 0 36 35 2 0 0 0 0 37 32 2 0 0 0 0 38 37 1 0 0 0 0 39 33 2 0 0 0 0 9 6 1 0 0 0 0 38 34 2 0 0 0 0 30 17 1 0 0 0 0 8 10 2 0 0 0 0 36 39 1 0 0 0 0 M CHG 2 1 1 13 -1 M END > (S1374) S1374 > (S1374) 1,3,3-trimethyl-2-{(E)-2-[5-[(Z)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethylidene]-2H-pyran-3(6H)-yl]ethenyl}-3H-indolium tetrafluoroborate > (S1374) 262607-24-9 > (S1374) 221-223 ?C > (S1374) 746.0 > (S1374) HC; DY > (S1374) 3H-Indolium, 2-[2-[5-[(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)ethylidene]-5,6-dihydro-2H-pyran-3-yl]ethenyl]-1,3,3-trimethyl-, tetrafluoroborate(1-) (9CI) > (S1374) true $$$$ -ISIS- 11270914432D 45 49 0 0 0 0 0 0 0 0999 V2000 0.5917 -3.1042 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.0625 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8125 -3.0875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.1417 -1.9292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2542 -1.9500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0292 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3625 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9417 -1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3500 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4625 -5.2042 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 5.6292 -2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 -3.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 -5.1417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6375 -5.2667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 -6.0292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 -4.3792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9875 -3.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3542 -1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0708 -2.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 -1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7958 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1792 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3542 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 -1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 -4.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5875 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1667 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2083 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7958 -1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 11 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 7 2 0 0 0 0 10 5 1 0 0 0 0 11 15 1 0 0 0 0 12 3 1 0 0 0 0 13 18 2 0 0 0 0 15 16 2 0 0 0 0 16 13 1 0 0 0 0 17 12 2 0 0 0 0 18 17 1 0 0 0 0 19 13 1 0 0 0 0 20 1 1 0 0 0 0 21 14 1 0 0 0 0 22 14 1 0 0 0 0 23 14 1 0 0 0 0 24 14 1 0 0 0 0 25 4 1 0 0 0 0 26 5 1 0 0 0 0 27 5 1 0 0 0 0 28 6 1 0 0 0 0 29 6 1 0 0 0 0 30 7 1 0 0 0 0 31 8 1 0 0 0 0 32 10 1 0 0 0 0 33 9 1 0 0 0 0 34 18 1 0 0 0 0 35 36 1 0 0 0 0 36 34 1 0 0 0 0 37 19 1 0 0 0 0 38 19 2 0 0 0 0 39 31 2 0 0 0 0 40 32 2 0 0 0 0 41 30 2 0 0 0 0 42 41 1 0 0 0 0 43 38 1 0 0 0 0 44 37 2 0 0 0 0 45 43 2 0 0 0 0 9 6 1 0 0 0 0 42 33 2 0 0 0 0 35 16 1 0 0 0 0 45 44 1 0 0 0 0 8 10 2 0 0 0 0 40 39 1 0 0 0 0 M CHG 2 1 1 14 -1 M END > (S1375) S1375 > (S1375) 1,3,3-trimethyl-2-((E)-2-{2-phenyl-3-[(E)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl}ethenyl)-3H-indolium tetrafluoroborate > (S1375) 246517-73-7 > (S1375) 278-279 ?C > (S1375) 755.0 > (S1375) HC; DY > (S1375) 3H-Indolium, 2-[2-[3-[(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)ethylidene]-2-phenyl-1-cyclohexen-1-yl]ethenyl]-1,3,3-trimethyl-, tetrafluoroborate(1-) (9CI) > (S1375) true $$$$ -ISIS- 11270914432D 44 48 0 0 0 0 0 0 0 0999 V2000 0.1417 -2.7917 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.5792 -2.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2542 -2.8375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.7792 -1.5917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7125 -1.5917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4583 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9042 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6042 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8000 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7417 -1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 -2.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -4.9375 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 5.1542 -2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7417 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -4.8792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1375 -5.0042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 -5.7667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -4.1167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2875 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1167 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5625 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7250 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1250 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5625 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2417 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9417 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3750 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 11 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 7 2 0 0 0 0 10 5 1 0 0 0 0 11 17 1 0 0 0 0 12 3 1 0 0 0 0 13 14 2 0 0 0 0 14 18 1 0 0 0 0 15 13 1 0 0 0 0 17 15 2 0 0 0 0 18 12 2 0 0 0 0 19 13 1 0 0 0 0 20 21 1 0 0 0 0 21 14 1 0 0 0 0 22 1 1 0 0 0 0 23 16 1 0 0 0 0 24 16 1 0 0 0 0 25 16 1 0 0 0 0 26 16 1 0 0 0 0 27 4 1 0 0 0 0 28 5 1 0 0 0 0 29 5 1 0 0 0 0 30 6 1 0 0 0 0 31 6 1 0 0 0 0 32 7 1 0 0 0 0 33 8 1 0 0 0 0 34 10 1 0 0 0 0 35 9 1 0 0 0 0 36 19 1 0 0 0 0 37 19 2 0 0 0 0 38 32 2 0 0 0 0 39 33 2 0 0 0 0 40 34 2 0 0 0 0 41 38 1 0 0 0 0 42 37 1 0 0 0 0 43 36 2 0 0 0 0 44 42 2 0 0 0 0 9 6 1 0 0 0 0 41 35 2 0 0 0 0 15 20 1 0 0 0 0 44 43 1 0 0 0 0 8 10 2 0 0 0 0 40 39 1 0 0 0 0 M CHG 2 1 1 16 -1 M END > (S1376) S1376 > (S1376) 1,3,3-trimethyl-2-((E)-2-{2-phenyl-3-[(E)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethylidene]-1-cyclopenten-1-yl}ethenyl)-3H-indolium tetrafluoroborate > (S1376) 246517-72-6 > (S1376) 248-249 ?C > (S1376) 783.0 > (S1376) HC; DY > (S1376) 3H-Indolium, 2-[2-[3-[(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)ethylidene]-2-phenyl-1-cyclopenten-1-yl]ethenyl]-1,3,3-trimethyl-, tetrafluoroborate(1-) (9CI) > (S1376) true $$$$ -ISIS- 11270914432D 46 50 0 0 0 0 0 0 0 0999 V2000 -0.1333 0.0625 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1125 0.2333 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3292 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 1.2958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4917 1.2333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.5875 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0875 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 -1.7167 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 -0.3208 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6167 0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7625 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -1.6542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 -1.7792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -2.5417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1250 -0.8917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4417 2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5250 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4042 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 2.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4042 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1083 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1417 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7667 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7167 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9583 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2167 2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5833 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9917 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3792 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1000 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2958 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8042 -2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6958 -2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 13 2 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 3 1 0 0 0 0 7 4 1 0 0 0 0 8 2 1 0 0 0 0 9 5 2 0 0 0 0 10 6 1 0 0 0 0 12 1 1 0 0 0 0 13 16 1 0 0 0 0 14 4 1 0 0 0 0 15 2 1 0 0 0 0 16 18 2 0 0 0 0 17 14 2 0 0 0 0 18 20 1 0 0 0 0 19 17 1 0 0 0 0 20 19 2 0 0 0 0 21 11 1 0 0 0 0 22 11 1 0 0 0 0 23 11 1 0 0 0 0 24 11 1 0 0 0 0 25 6 1 0 0 0 0 26 6 1 0 0 0 0 27 7 1 0 0 0 0 28 7 1 0 0 0 0 29 5 1 0 0 0 0 30 8 1 0 0 0 0 31 9 1 0 0 0 0 32 10 1 0 0 0 0 33 12 2 0 0 0 0 34 12 1 0 0 0 0 35 15 1 0 0 0 0 36 15 2 0 0 0 0 37 30 2 0 0 0 0 38 29 2 0 0 0 0 39 32 2 0 0 0 0 40 38 1 0 0 0 0 41 36 1 0 0 0 0 42 35 2 0 0 0 0 43 34 2 0 0 0 0 44 33 1 0 0 0 0 45 41 2 0 0 0 0 46 43 1 0 0 0 0 9 7 1 0 0 0 0 46 44 2 0 0 0 0 40 31 2 0 0 0 0 8 10 2 0 0 0 0 39 37 1 0 0 0 0 45 42 1 0 0 0 0 M CHG 2 1 1 11 -1 M END > (S1377) S1377 > (S1377) 2-[(1E,3E,5E)-7-(3,3-dimethyl-1-phenyl-1,3-dihydro-2H-indol-2-ylidene)-1,3,5-heptatrienyl]-3,3-dimethyl-1-phenyl-3H-indolium tetrafluoroborate > (S1377) none > (S1377) 758.0 > (S1377) HC; DY > (S1377) 3H-Indolium, 2-[7-(1,3-dihydro-3,3-dimethyl-1-phenyl-2H-indol-2-ylidene)-1,3,5-heptatrienyl]-3,3-dimethyl-1-phenyl-, tetrafluoroborate(-1) (9CI) > (S1377) true $$$$ -ISIS- 11270914432D 54 60 0 0 0 0 0 0 0 0999 V2000 0.7125 -2.5417 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1000 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8292 -2.5417 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0792 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2417 -1.3417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2167 -1.3167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.4250 -1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0542 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3250 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -4.3667 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 5.6792 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 -3.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9167 -3.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8542 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6875 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -4.3042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 -4.4292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 -5.1917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 -3.5417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5042 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7417 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2500 -2.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5167 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 -3.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6667 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2500 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7125 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9125 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3417 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2458 -4.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 -4.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9625 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -4.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7500 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0792 -4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 -5.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 11 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 5 2 0 0 0 0 10 6 1 0 0 0 0 11 17 1 0 0 0 0 12 3 1 0 0 0 0 13 15 2 0 0 0 0 14 13 1 0 0 0 0 15 18 1 0 0 0 0 17 14 2 0 0 0 0 18 12 2 0 0 0 0 19 1 1 0 0 0 0 20 4 1 0 0 0 0 21 13 1 0 0 0 0 22 15 1 0 0 0 0 23 22 1 0 0 0 0 24 16 1 0 0 0 0 25 16 1 0 0 0 0 26 16 1 0 0 0 0 27 16 1 0 0 0 0 28 6 1 0 0 0 0 29 6 1 0 0 0 0 30 7 1 0 0 0 0 31 7 1 0 0 0 0 32 5 1 0 0 0 0 33 8 1 0 0 0 0 34 10 1 0 0 0 0 35 9 1 0 0 0 0 36 19 1 0 0 0 0 37 19 2 0 0 0 0 38 20 1 0 0 0 0 39 20 2 0 0 0 0 40 21 1 0 0 0 0 41 21 2 0 0 0 0 42 32 2 0 0 0 0 43 33 2 0 0 0 0 44 42 1 0 0 0 0 45 34 2 0 0 0 0 46 37 1 0 0 0 0 47 36 2 0 0 0 0 48 41 1 0 0 0 0 49 40 2 0 0 0 0 50 39 1 0 0 0 0 51 38 2 0 0 0 0 52 48 2 0 0 0 0 53 50 2 0 0 0 0 54 46 2 0 0 0 0 9 7 1 0 0 0 0 54 47 1 0 0 0 0 44 35 2 0 0 0 0 14 23 1 0 0 0 0 52 49 1 0 0 0 0 8 10 2 0 0 0 0 45 43 1 0 0 0 0 53 51 1 0 0 0 0 M CHG 2 1 1 16 -1 M END > (S1378) S1378 > (S1378) 2-((E)-2-{3-[(E)-2-(3,3-dimethyl-1-phenyl-1,3-dihydro-2H-indol-2-ylidene)ethylidene]-2-phenyl-1-cyclopenten-1-yl}ethenyl)-3,3-dimethyl-1-phenyl-3H-indolium tetrafluoroborate > (S1378) none > (S1378) 798.0 > (S1378) HC; DY > (S1378) 3H-Indolium, 2-[2-[3-[(1,3-dihydro-3,3-dimethyl-1-phenyl-2H-indol-2-ylidene)ethylidene]-2-phenyl-1-cyclopenten-1-yl]ethenyl]-3,3-dimethyl-1-phenyl-, tetrafluoroborate(-1) (9CI) > (S1378) true $$$$ -ISIS- 11270914432D 43 46 0 0 0 0 0 0 0 0999 V2000 -0.1083 -2.6667 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.5792 -2.7042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.7917 -2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7917 -1.6417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6000 -1.5417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6458 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0625 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2000 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5750 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 -4.3042 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 3.5042 -2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0792 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -1.2542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3750 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6625 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9625 -1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2583 -4.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -4.3750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 -5.1417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 -3.4792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.8500 -3.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9667 -1.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7792 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8875 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9000 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5958 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 -0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4125 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8583 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2167 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7167 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 15 2 0 0 0 0 4 1 2 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 7 2 0 0 0 0 10 5 1 0 0 0 0 12 20 2 0 0 0 0 13 14 2 0 0 0 0 14 12 1 0 0 0 0 15 18 1 0 0 0 0 16 4 1 0 0 0 0 17 22 1 0 0 0 0 18 21 2 0 0 0 0 19 16 2 0 0 0 0 20 19 1 0 0 0 0 21 13 1 0 0 0 0 22 12 1 0 0 0 0 23 17 1 0 0 0 0 24 1 1 0 0 0 0 25 11 1 0 0 0 0 26 11 1 0 0 0 0 27 11 1 0 0 0 0 28 11 1 0 0 0 0 29 2 1 0 0 0 0 30 5 1 0 0 0 0 31 5 1 0 0 0 0 32 6 1 0 0 0 0 33 6 1 0 0 0 0 34 7 1 0 0 0 0 35 8 1 0 0 0 0 36 10 1 0 0 0 0 37 9 1 0 0 0 0 38 17 1 0 0 0 0 39 17 1 0 0 0 0 40 41 1 0 0 0 0 41 34 2 0 0 0 0 42 35 2 0 0 0 0 43 36 2 0 0 0 0 9 6 1 0 0 0 0 40 37 2 0 0 0 0 23 13 1 0 0 0 0 8 10 2 0 0 0 0 43 42 1 0 0 0 0 M CHG 2 1 1 11 -1 M END > (S1379) S1379 > (S1379) 2-((E)-3-{5,5-dimethyl-3-[(E)-3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-1-propenyl]-2-cyclohexen-1-ylidene}-1-propenyl)-1,3,3-trimethyl-3H-indolium tetrafluoroborate > (S1379) 410536-44-6 > (S1379) 858.0 > (S1379) HC; DY > (S1379) 3H-Indolium, 2-[3-[3-[3-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1-propenyl]-5,5-dimethyl-2-cyclohexen-1-ylidene]-1-propenyl]-1,3,3-trimethyl-, tetrafluoroborate(1-) (9CI) > (S1379) true $$$$ -ISIS- 11270914432D 48 51 0 0 0 0 0 0 0 0999 V2000 0.7917 -2.2250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.2417 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0250 -2.2042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.2417 -1.1250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4667 -1.0792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2667 -4.6542 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 8.7667 -4.5917 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.2417 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5125 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0292 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5292 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 -2.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 -1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 -2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 -3.8667 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.5875 -5.4000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5167 -5.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5208 -4.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5792 -4.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9625 -3.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -3.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2750 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -1.1000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.9667 -4.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 -3.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7167 -3.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3792 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4167 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 -1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3292 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2625 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3542 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4542 -5.5792 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 3.6792 -3.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 -3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 -3.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6542 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1750 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5583 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 13 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 30 1 0 0 0 0 8 29 1 0 0 0 0 9 1 1 0 0 0 0 10 4 1 0 0 0 0 11 9 2 0 0 0 0 12 5 1 0 0 0 0 13 16 1 0 0 0 0 14 3 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 17 14 2 0 0 0 0 18 17 1 0 0 0 0 19 15 1 0 0 0 0 20 7 1 0 0 0 0 21 8 1 0 0 0 0 22 7 2 0 0 0 0 23 7 2 0 0 0 0 24 8 2 0 0 0 0 25 8 2 0 0 0 0 26 1 1 0 0 0 0 27 4 1 0 0 0 0 28 15 1 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 31 26 1 0 0 0 0 32 27 1 0 0 0 0 33 5 1 0 0 0 0 34 5 1 0 0 0 0 35 6 1 0 0 0 0 36 6 1 0 0 0 0 37 9 1 0 0 0 0 38 10 1 0 0 0 0 39 11 1 0 0 0 0 40 12 1 0 0 0 0 42 18 1 0 0 0 0 43 44 1 0 0 0 0 44 42 1 0 0 0 0 45 38 2 0 0 0 0 46 40 2 0 0 0 0 47 37 2 0 0 0 0 48 47 1 0 0 0 0 11 6 1 0 0 0 0 48 39 2 0 0 0 0 43 19 1 0 0 0 0 10 12 2 0 0 0 0 46 45 1 0 0 0 0 M CHG 4 1 1 20 -1 21 -1 41 1 M END > (S1380) S1380 > (S1380) sodium 3-{2-[(E)-2-(2-chloro-3-{(E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)-1,3-dihydro-2H-indol-2-ylidene]ethylidene}-1-cyclohexen-1-yl)ethenyl]-3,3-dimethyl-3H-indolium-1-yl}-1-propanesulfonate > (S1380) 115970-63-3 > (S1380) 177-179 ?C > (S1380) 783.0 > (S1380) HC; DY > (S1380) 3H-Indolium, 2-[2-[2-chloro-3-[[1,3-dihydro-3,3-dimethyl-1-(3-sulfopropyl)-2H-indol-2-ylidene]ethylidene]-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)-, inner salt, sodium salt (9CI); CY 19 > (S1380) true $$$$ -ISIS- 11270914432D 40 44 0 0 0 0 0 0 0 0999 V2000 3.5875 -3.2292 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.9750 -3.3542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.6042 -2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7917 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2917 -1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -2.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9292 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 -5.4667 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 5.8667 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7042 -2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 -5.4042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 -5.5292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -6.2917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 -4.6417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6750 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -4.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4250 -3.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4375 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2042 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1917 -3.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3292 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8417 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1875 -4.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4917 -5.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8792 -5.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -6.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4000 -6.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 12 2 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 10 7 1 0 0 0 0 12 14 1 0 0 0 0 13 4 1 0 0 0 0 14 13 2 0 0 0 0 15 1 1 0 0 0 0 16 10 1 0 0 0 0 17 9 1 0 0 0 0 18 11 1 0 0 0 0 19 11 1 0 0 0 0 20 11 1 0 0 0 0 21 11 1 0 0 0 0 22 2 1 0 0 0 0 23 5 2 0 0 0 0 24 6 1 0 0 0 0 25 7 2 0 0 0 0 26 8 1 0 0 0 0 27 23 1 0 0 0 0 28 26 2 0 0 0 0 29 25 1 0 0 0 0 30 24 2 0 0 0 0 31 17 2 0 0 0 0 32 16 2 0 0 0 0 33 29 2 0 0 0 0 34 27 2 0 0 0 0 35 15 1 0 0 0 0 36 22 1 0 0 0 0 37 35 1 0 0 0 0 38 36 1 0 0 0 0 39 37 1 0 0 0 0 40 38 1 0 0 0 0 8 9 2 0 0 0 0 34 17 1 0 0 0 0 31 28 1 0 0 0 0 6 10 2 0 0 0 0 33 16 1 0 0 0 0 32 30 1 0 0 0 0 M CHG 2 1 1 11 -1 M END > (S1382) S1382 > (S1382) 1-butyl-2-{(E)-3-[1-butylbenzo[cd]indol-2(1H)-ylidene]-1-propenyl}benzo[cd]indolium tetrafluoroborate > (S1382) 143185-79-9 > (S1382) 241-243 ?C > (S1382) 760.0 > (S1382) HC; DY > (S1382) Benz[cd]indolium, 1-butyl-2-[3-(1-butylbenz[cd]indol-2(1H)-ylidene)-1-propenyl]-, (E,E)-, tetrafluoroborate(1-) (9CI) > (S1382) true $$$$ -ISIS- 11270914432D 50 54 0 0 0 0 0 0 0 0999 V2000 0.8167 -1.9917 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2000 -1.8875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0125 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4000 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0917 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5458 -3.9292 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0 5.8417 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6750 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5125 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6458 -2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4250 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -2.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -3.9292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3708 -3.9292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5458 -4.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5458 -3.1042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5125 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4708 -2.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2750 -0.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6458 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9292 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9083 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8958 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -3.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 -3.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1167 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7208 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2042 1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -4.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1458 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 -3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9542 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9708 -3.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -4.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 -4.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 16 2 0 0 0 0 5 1 2 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 9 1 0 0 0 0 9 4 1 0 0 0 0 10 5 1 0 0 0 0 12 8 1 0 0 0 0 13 7 1 0 0 0 0 14 3 2 0 0 0 0 15 6 1 0 0 0 0 16 18 1 0 0 0 0 17 5 1 0 0 0 0 18 17 2 0 0 0 0 19 12 2 0 0 0 0 20 22 2 0 0 0 0 21 15 2 0 0 0 0 22 14 1 0 0 0 0 23 1 1 0 0 0 0 24 11 1 0 0 0 0 25 11 1 0 0 0 0 26 11 1 0 0 0 0 27 11 1 0 0 0 0 28 2 1 0 0 0 0 29 9 2 0 0 0 0 30 10 1 0 0 0 0 31 20 1 0 0 0 0 32 19 1 0 0 0 0 33 13 2 0 0 0 0 34 36 2 0 0 0 0 35 30 2 0 0 0 0 36 29 1 0 0 0 0 37 31 1 0 0 0 0 38 32 1 0 0 0 0 39 23 1 0 0 0 0 40 28 1 0 0 0 0 41 38 1 0 0 0 0 42 37 1 0 0 0 0 43 41 1 0 0 0 0 44 40 1 0 0 0 0 45 42 1 0 0 0 0 46 39 1 0 0 0 0 47 43 1 0 0 0 0 48 45 1 0 0 0 0 49 44 1 0 0 0 0 50 46 1 0 0 0 0 10 7 2 0 0 0 0 33 35 1 0 0 0 0 20 13 1 0 0 0 0 6 8 2 0 0 0 0 34 12 1 0 0 0 0 19 21 1 0 0 0 0 M CHG 2 1 1 11 -1 M END > (S1383) S1383 > (S1383) 6-butoxy-2-{(E)-3-[6-butoxy-1-butylbenzo[cd]indol-2(1H)-ylidene]-1-propenyl}-1-butylbenzo[cd]indolium tetrafluoroborate > (S1383) none > (S1383) 202-204 ?C > (S1383) 920.0 > (S1383) HC; DY > (S1383) true $$$$ -ISIS- 11270914432D 40 43 0 0 0 0 0 0 0 0999 V2000 1.5500 -2.6792 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0792 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 -2.5792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.3375 -1.3125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 -1.3792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 -4.2125 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.9042 -3.8042 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.2875 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 -2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4167 -2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0375 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2292 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4917 -4.5250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.9083 -3.5542 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.3167 -3.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6292 -4.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -4.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1000 -4.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 -3.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7167 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 -3.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 -3.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1875 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7792 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 -4.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4792 -3.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 -1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5250 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5917 -1.7917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 -2.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.6667 -4.6667 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2 10 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 11 3 1 0 0 0 0 12 4 1 0 0 0 0 13 11 2 0 0 0 0 14 7 2 0 0 0 0 15 5 1 0 0 0 0 16 7 1 0 0 0 0 17 12 1 0 0 0 0 18 9 1 0 0 0 0 19 8 1 0 0 0 0 20 9 2 0 0 0 0 21 9 2 0 0 0 0 22 8 2 0 0 0 0 23 8 2 0 0 0 0 24 25 1 0 0 0 0 25 11 1 0 0 0 0 26 1 1 0 0 0 0 27 14 1 0 0 0 0 28 15 1 0 0 0 0 29 4 1 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 32 17 2 0 0 0 0 33 16 2 0 0 0 0 34 26 1 0 0 0 0 35 29 1 0 0 0 0 36 33 1 0 0 0 0 37 28 2 0 0 0 0 38 32 1 0 0 0 0 39 33 1 0 0 0 0 14 6 1 0 0 0 0 36 27 2 0 0 0 0 10 24 1 0 0 0 0 12 15 2 0 0 0 0 37 32 1 0 0 0 0 M CHG 4 1 1 18 -1 19 -1 40 1 M END > (S1388) S1388 > (S1388) sodium 3-(5-chloro-2-{3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-cyclopenten-1-ylidene}-1,3-benzothiazol-3-yl)-1-propanesulfonate > (S1388) 351524-15-7 > (S1388) 268-269 ?C > (S1388) 617.0 > (S1388) HC; DY > (S1388) Benzothiazolium, 5-chloro-2-[3-[5-chloro-3-(3-sulfopropyl)-2(3H)-benzothiazolylidene]-1-cyclopenten-1-yl]-3-(3-sulfopropyl)-, inner salt, sodium salt (9CI) > (S1388) true $$$$ -ISIS- 11270914432D 38 42 0 0 0 0 0 0 0 0999 V2000 1.9292 -3.1042 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5375 -2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -5.4417 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.1958 -1.8000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7125 -1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 -3.0167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3792 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5417 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 -5.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -6.1542 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2125 -5.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 -4.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 -3.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -3.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 -6.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 -5.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 -7.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 -5.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 -6.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5917 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0917 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 -7.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 -4.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 -4.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1500 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9000 -1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 8 2 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 2 1 0 0 0 0 8 10 1 0 0 0 0 9 1 1 0 0 0 0 10 7 2 0 0 0 0 11 3 1 0 0 0 0 12 9 2 0 0 0 0 13 6 1 0 0 0 0 14 11 1 0 0 0 0 15 4 1 0 0 0 0 16 4 1 0 0 0 0 17 4 2 0 0 0 0 18 4 2 0 0 0 0 19 7 1 0 0 0 0 20 19 1 0 0 0 0 21 1 1 0 0 0 0 22 15 1 0 0 0 0 23 15 2 0 0 0 0 24 22 2 0 0 0 0 25 23 1 0 0 0 0 26 25 2 0 0 0 0 27 11 1 0 0 0 0 28 9 1 0 0 0 0 29 14 1 0 0 0 0 30 12 1 0 0 0 0 31 13 1 0 0 0 0 32 26 1 0 0 0 0 33 21 1 0 0 0 0 34 27 1 0 0 0 0 35 28 2 0 0 0 0 36 29 2 0 0 0 0 37 35 1 0 0 0 0 38 31 2 0 0 0 0 12 5 1 0 0 0 0 37 30 2 0 0 0 0 8 20 1 0 0 0 0 14 13 2 0 0 0 0 38 36 1 0 0 0 0 24 26 1 0 0 0 0 M CHG 2 1 1 16 -1 M END > (S1395) S1395 > (S1395) 3-ethyl-2-{3-[3-ethyl-1-benzothiophen-2(3H)-ylidene]-1-cyclopenten-1-yl}-1,3-benzothiazol-3-ium 4-methylbenzenesulfonate > (S1395) none > (S1395) 198-200 ?C > (S1395) 614.0 > (S1395) HC; DY > (S1395) true $$$$ -ISIS- 11270914432D 50 53 0 0 0 0 0 0 0 0999 V2000 0.6042 -2.2750 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.0917 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8667 -2.1792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.0875 -1.1042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2667 -1.1167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4042 -5.7667 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.5167 -5.7417 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.0500 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3542 -1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8667 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3792 -2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0708 -2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6542 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 -1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 -2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 -5.6042 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.7375 -5.9792 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2042 -5.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -6.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7625 -6.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2917 -5.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -1.1167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.1250 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -4.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2667 -4.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4917 -0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2542 -1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1750 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1917 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3917 -6.1542 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 4.9375 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -3.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 -3.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5750 -3.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 -4.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8167 -4.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1875 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5042 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0167 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 13 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 1 1 0 0 0 0 10 4 1 0 0 0 0 11 9 2 0 0 0 0 12 5 1 0 0 0 0 13 16 1 0 0 0 0 14 3 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 17 14 2 0 0 0 0 18 17 1 0 0 0 0 19 15 1 0 0 0 0 20 7 1 0 0 0 0 21 8 1 0 0 0 0 22 7 2 0 0 0 0 23 7 2 0 0 0 0 24 8 2 0 0 0 0 25 8 2 0 0 0 0 26 1 1 0 0 0 0 27 15 1 0 0 0 0 28 4 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 31 5 1 0 0 0 0 32 5 1 0 0 0 0 33 6 1 0 0 0 0 34 6 1 0 0 0 0 35 9 1 0 0 0 0 36 10 1 0 0 0 0 37 11 1 0 0 0 0 38 12 1 0 0 0 0 40 42 1 0 0 0 0 41 18 1 0 0 0 0 42 41 1 0 0 0 0 43 26 1 0 0 0 0 44 28 1 0 0 0 0 45 43 1 0 0 0 0 46 44 1 0 0 0 0 47 35 2 0 0 0 0 48 47 1 0 0 0 0 49 36 2 0 0 0 0 50 38 2 0 0 0 0 11 6 1 0 0 0 0 48 37 2 0 0 0 0 40 19 1 0 0 0 0 10 12 2 0 0 0 0 50 49 1 0 0 0 0 M CHG 4 1 1 20 -1 21 -1 39 1 M END > (S1397) S1397 > (S1397) sodium 4-{2-[(E)-2-(2-chloro-3-{(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)-1,3-dihydro-2H-indol-2-ylidene]ethylidene}-1-cyclohexen-1-yl)ethenyl]-3,3-dimethyl-3H-indolium-1-yl}-1-butanesulfonate > (S1397) 115970-66-6 > (S1397) 231-233 ?C > (S1397) 783.0 > (S1397) HC; DY > (S1397) 3H-Indolium, 2-[2-[2-chloro-3-[[1,3-dihydro-3,3-dimethyl-1-(4-sulfobutyl)-2H-indol-2-ylidene]ethylidene]-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfobutyl)-, inner salt, sodium salt (9CI); IR-783 > (S1397) true $$$$ -ISIS- 11270914432D 49 54 0 0 0 0 0 0 0 0999 V2000 0.6042 -2.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.0792 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8625 -2.4042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0500 -1.8875 0.000