-ISIS- 11270914432D 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 5.6292 -5.1792 0.0000 I 0 5 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 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 19 1 1 0 0 0 0 20 4 1 0 0 0 0 21 7 1 0 0 0 0 22 8 1 0 0 0 0 23 9 1 0 0 0 0 24 10 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 28 1 0 0 0 0 30 24 2 0 0 0 0 9 6 1 0 0 0 0 29 23 2 0 0 0 0 8 10 2 0 0 0 0 27 30 1 0 0 0 0 M CHG 2 1 1 18 -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 > (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 48 52 0 0 0 0 0 0 0 0999 V2000 2.1292 -2.6875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.6042 -2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3667 -2.6917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.7167 -1.5167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8042 -1.5167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2000 -4.7917 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 11.2792 -4.8125 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.5792 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9250 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5125 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9042 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1875 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4667 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0375 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0167 -5.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 -4.0042 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.4417 -5.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 -5.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0625 -5.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5375 -4.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 -3.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5375 -3.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7500 -1.5375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9875 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4917 -4.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 -3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3167 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0167 -6.4250 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 7.9167 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9292 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7542 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9292 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 -3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4667 -3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7500 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7625 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1667 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 -0.6167 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 19 2 0 0 0 0 16 18 2 0 0 0 0 17 14 2 0 0 0 0 18 15 1 0 0 0 0 19 17 1 0 0 0 0 20 8 1 0 0 0 0 21 7 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 31 1 0 0 0 0 30 32 1 0 0 0 0 31 26 1 0 0 0 0 32 27 1 0 0 0 0 33 20 1 0 0 0 0 34 5 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 9 1 0 0 0 0 39 10 1 0 0 0 0 40 12 1 0 0 0 0 41 11 1 0 0 0 0 42 19 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 39 2 0 0 0 0 48 45 1 0 0 0 0 11 6 1 0 0 0 0 48 41 2 0 0 0 0 43 18 1 0 0 0 0 10 12 2 0 0 0 0 47 46 1 0 0 0 0 M CHG 2 1 1 21 -1 M END > (D0424) D0424 > (D0424) Sodium 3-{2-[2-(2-chloro-3-{2-[3,3-dimethyl-1-(3-sulfonatopropyl)-2,3-dihydro-1H-2-indolyliden]ethylidene}-1-cyclohexenyl)-1-ethenyl]-3,3-dimethyl-3H-1-indoliumyl}-1-propanesulfonate > (D0424) 115970-63-3 > (D0424) 783.0 > (D0424) DY > (D0424) 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) > (D0424) 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 $$$$ -ISIS- 11270914432D 21 24 0 0 0 0 0 0 0 0999 V2000 5.6250 -4.0667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1167 -4.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -3.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 -5.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -3.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -4.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -5.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7042 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1250 -3.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8375 -6.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5125 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4417 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 -4.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 -5.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9875 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0625 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 4 1 0 0 0 0 11 3 2 0 0 0 0 12 5 2 0 0 0 0 13 7 2 0 0 0 0 14 9 2 0 0 0 0 15 10 2 0 0 0 0 16 10 1 0 0 0 0 17 13 1 0 0 0 0 18 17 2 0 0 0 0 19 16 2 0 0 0 0 20 15 1 0 0 0 0 21 19 1 0 0 0 0 9 5 1 0 0 0 0 4 8 2 0 0 0 0 14 18 1 0 0 0 0 20 21 2 0 0 0 0 M END > (S0205) S0205 > (S0205) 4'-Phenyl-spiro[2-benzofuran-1(3H),2'(3'H)- furan]-2',3-dione > (S0205) 38183-12-9 > (S0205) 154-155 œC (ref. 1) > (S0205) HC; DY > (S0205) Fluram; Fluorescamine; 4-Phenylspiro[furan-2(3H),1'-phthalan]-3,3'-dione; Spiro[furan-2(3H),1'(3'H)-isobenzofuran]-3,3'-dione, 4-phenyl- (9CI); Ro 20-7234 > (S0205) true $$$$ -ISIS- 11270914432D 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 51 56 0 0 0 0 0 0 0 0999 V2000 2.2292 -4.0292 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.6417 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 -3.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3792 -3.9125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.9292 -5.6625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7792 -2.7042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -2.8042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.9750 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6042 -2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 -2.2292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.4667 -3.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1292 -3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8667 -3.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 -3.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2500 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 -3.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8042 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 -5.6625 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1042 -5.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 -6.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 -4.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4792 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0500 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4000 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2250 -4.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0625 -1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3042 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2667 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 -4.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8917 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0917 -2.6875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4958 -3.0917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2000 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4625 -0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0417 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3500 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3875 -5.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8542 -5.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9042 -1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1667 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8917 -0.9542 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 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 15 2 0 0 0 0 9 3 1 0 0 0 0 10 4 1 0 0 0 0 11 6 2 0 0 0 0 12 7 1 0 0 0 0 13 8 1 0 0 0 0 14 8 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 17 3 1 0 0 0 0 18 14 2 0 0 0 0 19 17 2 0 0 0 0 20 6 1 0 0 0 0 21 10 1 0 0 0 0 22 5 1 0 0 0 0 23 5 2 0 0 0 0 24 5 2 0 0 0 0 25 5 2 0 0 0 0 26 13 1 0 0 0 0 27 13 1 0 0 0 0 28 15 1 0 0 0 0 29 28 1 0 0 0 0 30 12 1 0 0 0 0 31 11 1 0 0 0 0 32 1 1 0 0 0 0 33 20 2 0 0 0 0 34 21 2 0 0 0 0 35 4 1 0 0 0 0 36 33 1 0 0 0 0 37 30 2 0 0 0 0 38 34 1 0 0 0 0 39 33 1 0 0 0 0 40 26 2 0 0 0 0 41 26 1 0 0 0 0 42 27 2 0 0 0 0 43 27 1 0 0 0 0 44 32 1 0 0 0 0 45 35 1 0 0 0 0 46 43 2 0 0 0 0 47 40 1 0 0 0 0 48 41 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 11 1 0 0 0 0 31 36 2 0 0 0 0 29 14 1 0 0 0 0 50 49 2 0 0 0 0 51 47 2 0 0 0 0 12 10 2 0 0 0 0 37 34 1 0 0 0 0 M CHG 2 1 1 22 -1 M END > (S0218) S0218 > (S0218) 5-Chloro-2-{2-[3-{2-[5-chloro-3-ethyl-1,3-benzothiazol-2(3H)-ylidene]ethylidene}-2-(diphenylamino)-1-cyclopenten-1-yl]ethenyl}-3-ethyl-1,3-benzothiazol-3-ium perchlorate > (S0218) 53655-17-7 > (S0218) 823.0 > (S0218) DY > (S0218) IR 140; 5,5'-Dichloro-11-(diphenylamino)-3,3'-diethyl-10,12-ethylenethiatricarbocyanine perchlorate; IR-140 perchlorate; IR 140 (dye); Kodak IR 140; NK 2204 > (S0218) 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 $$$$ -ISIS- 11270914432D 14 15 0 0 0 0 0 0 0 0999 V2000 2.9500 0.6583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 -0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 1.4833 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6667 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 2.2958 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.1875 1.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 2.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 -0.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 8 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 5 2 0 0 0 0 8 7 1 0 0 0 0 9 6 2 0 0 0 0 10 4 1 0 0 0 0 11 4 2 0 0 0 0 12 2 2 0 0 0 0 13 3 2 0 0 0 0 14 9 1 0 0 0 0 5 6 1 0 0 0 0 8 14 2 0 0 0 0 M CHG 2 4 1 10 -1 M END > (S0226) S0226 > (S0226) 5-Nitro-1H-isoindole-1,3(2H)-dione > (S0226) 89-40-7 > (S0226) 194.5-195 œC (ref. 1) > (S0226) AC; DY; NT > (S0226) 5-Nitroisoindole-1,3-dione; Phthalimide, 4-nitro- (6CI, 7CI, 8CI); 4-Nitrophthalimide; 5-Nitrophthalimide > (S0226) true $$$$ -ISIS- 11270914432D 13 13 0 0 0 0 0 0 0 0999 V2000 0.3417 -0.3875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0542 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 0.0458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 2.5250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 -0.7875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0542 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -0.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 4 3 0 0 0 0 6 7 3 0 0 0 0 7 9 1 0 0 0 0 8 1 1 0 0 0 0 9 2 1 0 0 0 0 10 1 2 0 0 0 0 11 3 1 0 0 0 0 12 11 2 0 0 0 0 13 12 1 0 0 0 0 9 13 2 0 0 0 0 M CHG 2 1 1 8 -1 M END > (S0227) S0227 > (S0227) 3-Nitrophthalonitrile > (S0227) 51762-67-5 > (S0227) AC; DY; NT > (S0227) 2,3-Dicyanonitrobenzene; 1,2-Dicyano-3-nitrobenzene; 3-Nitrophthalonitrile > (S0227) true $$$$ -ISIS- 11270914432D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.3625 0.2333 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3417 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -0.1750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 2.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 0.6458 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7875 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 -0.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 6 3 0 0 0 0 4 7 3 0 0 0 0 5 8 2 0 0 0 0 6 5 1 0 0 0 0 7 10 1 0 0 0 0 8 2 1 0 0 0 0 9 1 1 0 0 0 0 10 13 2 0 0 0 0 11 1 2 0 0 0 0 12 2 2 0 0 0 0 13 12 1 0 0 0 0 5 10 1 0 0 0 0 M CHG 2 1 1 9 -1 M END > (S0228) S0228 > (S0228) 4-Nitrophthalonitrile > (S0228) 31643-49-9 > (S0228) 141 > (S0228) AC; NT > (S0228) 3,4-Dicyanonitrobenzene; 1,2-Dicyano-4-nitrobenzene; Phthalonitrile, 4-nitro- (6CI, 8CI); 4-Nitro-1,2-benzenedicarbonitrile; 4-Nitro-1,2-dicyanobenzene; 4-Nitro-o-benzenedinitrile; 4-Nitrophthalonitrile > (S0228) true $$$$ -ISIS- 11270914432D 16 18 0 0 0 0 0 0 0 0999 V2000 1.7917 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 0.1833 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.3625 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 2.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 5 2 0 0 0 0 8 5 1 0 0 0 0 9 8 2 0 0 0 0 10 3 1 0 0 0 0 11 1 1 0 0 0 0 12 4 1 0 0 0 0 13 6 1 0 0 0 0 14 15 1 0 0 0 0 15 11 1 0 0 0 0 16 13 1 0 0 0 0 14 6 1 0 0 0 0 7 4 1 0 0 0 0 16 12 1 0 0 0 0 M END > (S0229) S0229 > (S0229) 8-Hydroxy-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinoline-9-carbaldehyde > (S0229) 63149-33-7 > (S0229) 70-72 œC (ref. 2) > (S0229) AK; HC; DY > (S0229) 9-Formyl-8-hydroxyjulolidine > (S0229) true $$$$ -ISIS- 11270914432D 29 32 0 0 0 0 0 0 0 0999 V2000 2.7167 -4.5417 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.7042 -3.2042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2000 -3.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -5.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -5.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8375 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1375 -3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 -2.4542 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 -0.7167 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -1.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5667 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 -4.2917 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 5 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 16 2 0 0 0 0 9 17 2 0 0 0 0 10 1 2 0 0 0 0 11 1 2 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 7 1 0 0 0 0 17 6 1 0 0 0 0 18 7 2 0 0 0 0 19 6 2 0 0 0 0 20 8 1 0 0 0 0 21 9 1 0 0 0 0 22 4 2 0 0 0 0 23 12 1 0 0 0 0 24 13 1 0 0 0 0 25 5 2 0 0 0 0 26 15 1 0 0 0 0 27 14 1 0 0 0 0 28 29 2 0 0 0 0 29 25 1 0 0 0 0 4 2 1 0 0 0 0 28 22 1 0 0 0 0 13 8 1 0 0 0 0 12 9 1 0 0 0 0 M END > (S0231) S0231 > (S0231) 3,3-Bis(3-bromo-4-hydroxy-5-methylphenyl)-2,1lambda~6~-benzoxathiole-1,1(3H)-dione > (S0231) 115-40-2 > (S0231) DY > (S0231) o-Cresol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[6-bromo-, S,S-dioxide (8CI); Bromocresol purple (6CI); 3H-2,1-Benzoxathiole, phenol deriv.; o-Toluenesulfonic acid, a,a-bis(5-bromo-4-hydroxy-m-tolyl)-a-hydroxy-, g-sultone (7CI); Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-6-methyl-, S,S-dioxide; Bromcresol purple > (S0231) true $$$$ -ISIS- 11270914432D 30 31 0 0 0 0 0 0 0 0999 V2000 5.8667 -5.0542 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.3792 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6417 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0375 -4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2667 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5042 -2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -4.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7917 -3.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9167 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 -4.1500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.6417 -5.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 -5.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6875 -2.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3917 -1.2250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -2.3167 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 -0.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -3.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4375 -3.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4875 -5.1500 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 4.3167 -5.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3375 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -4.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 6 2 1 0 0 0 0 7 2 1 0 0 0 0 8 3 1 0 0 0 0 9 1 1 0 0 0 0 10 7 2 0 0 0 0 11 10 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 15 8 1 0 0 0 0 16 8 2 0 0 0 0 17 1 1 0 0 0 0 18 1 2 0 0 0 0 19 1 2 0 0 0 0 20 11 2 0 0 0 0 21 5 1 0 0 0 0 22 12 1 0 0 0 0 23 13 1 0 0 0 0 24 4 2 0 0 0 0 25 10 1 0 0 0 0 27 9 2 0 0 0 0 28 14 1 0 0 0 0 29 30 2 0 0 0 0 30 27 1 0 0 0 0 29 24 1 0 0 0 0 13 12 1 0 0 0 0 11 5 1 0 0 0 0 M CHG 2 17 -1 26 1 M END > (S0232) S0232 > (S0232) Sodium 2-[(3-Bromo-4-hydroxy-5-methylphenyl)(3-bromo-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]benzenesulfonate > (S0232) 62625-30-3 > (S0232) DY > (S0232) 3H-2,1-Benzoxathiole, phenol deriv.; Bromocresol Purple, water soluble > (S0232) true $$$$ -ISIS- 11270914432D 28 29 0 0 0 0 0 0 0 0999 V2000 5.8625 -5.3542 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.3792 -3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6417 -3.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 -4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -5.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0167 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 -3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7917 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9167 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2667 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -4.4417 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.6417 -5.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 -6.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 -3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6792 -2.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 -1.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4792 -5.4417 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 8.4292 -4.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -5.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -5.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 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 3 1 0 0 0 0 8 6 2 0 0 0 0 9 2 1 0 0 0 0 10 11 1 0 0 0 0 11 9 2 0 0 0 0 12 7 2 0 0 0 0 13 1 1 0 0 0 0 14 1 2 0 0 0 0 15 1 2 0 0 0 0 16 12 1 0 0 0 0 17 7 1 0 0 0 0 18 20 1 0 0 0 0 19 10 2 0 0 0 0 20 17 2 0 0 0 0 21 4 2 0 0 0 0 22 18 1 0 0 0 0 24 8 1 0 0 0 0 25 5 2 0 0 0 0 26 16 1 0 0 0 0 27 28 2 0 0 0 0 28 25 1 0 0 0 0 27 21 1 0 0 0 0 18 16 2 0 0 0 0 10 8 1 0 0 0 0 M CHG 2 13 -1 23 1 M END > (S0234) S0234 > (S0234) Sodium 2-[(4-hydroxy-3-methylphenyl)(3-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]benzenesulfonate > (S0234) 62625-29-0 > (S0234) DY > (S0234) Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2-methyl-, S,S-dioxide, monosodium salt; 3H-2,1-Benzoxathiole, phenol deriv.; Cresol Red, water soluble, indicator grade > (S0234) true $$$$ -ISIS- 11270914432D 35 38 0 0 0 0 0 0 0 0999 V2000 5.9042 -5.2875 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.9000 -3.9500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3917 -4.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6125 -3.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1167 -4.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1167 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5125 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -3.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9625 -1.9625 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 4.1542 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0292 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3042 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5125 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 -2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6167 -5.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -1.1667 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.7542 -3.9250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.2917 -1.4625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1292 -3.1792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5792 -1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7417 -2.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 -3.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3375 -4.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 -5.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -2.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -3.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0042 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5750 -1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 -4.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 -5.0417 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 2 1 0 0 0 0 6 7 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 8 1 0 0 0 0 11 9 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 4 1 0 0 0 0 17 5 1 0 0 0 0 18 1 2 0 0 0 0 19 1 2 0 0 0 0 20 10 1 0 0 0 0 21 11 1 0 0 0 0 22 15 1 0 0 0 0 23 14 1 0 0 0 0 24 12 1 0 0 0 0 25 13 1 0 0 0 0 26 6 2 0 0 0 0 27 9 1 0 0 0 0 28 8 1 0 0 0 0 29 7 2 0 0 0 0 30 23 1 0 0 0 0 31 23 1 0 0 0 0 32 22 1 0 0 0 0 33 22 1 0 0 0 0 34 35 2 0 0 0 0 35 29 1 0 0 0 0 6 2 1 0 0 0 0 34 26 1 0 0 0 0 13 11 2 0 0 0 0 12 10 2 0 0 0 0 M END > (S0235) S0235 > (S0235) 3,3-Bis(3-bromo-4-hydroxy-5-isopropyl-2-methylphenyl)-2,1lambda~6~-benzoxathiole-1,1(3H)-dione > (S0235) 76-59-5 > (S0235) DY > (S0235) Bromothymol blue (6CI); 3H-2,1-Benzoxathiole, phenol deriv.; Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)- (9CI); Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-, S,S-dioxide; Thymol, 6,6'-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-, S,S-dioxide (8CI); 3,3'-Dibromothymolsulfonphthalein; 3,3'-Dibromothymolsulfophthalein; Bromthymol blue; Dibromothymolsulfophthalein > (S0235) true $$$$ -ISIS- 11270914432D 29 32 0 0 0 0 0 0 0 0999 V2000 5.9042 -5.2875 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.9000 -3.9500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3917 -4.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1167 -4.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1167 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6125 -3.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0292 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 -2.9750 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 4.9625 -1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3042 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6167 -5.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5125 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5125 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -3.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 -2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -1.1667 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.7542 -3.9250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 -3.1875 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.3042 -1.4625 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.7417 -2.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 -3.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 -5.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 -4.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 -5.0417 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 5 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 10 1 0 0 0 0 9 13 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 13 19 2 0 0 0 0 14 1 2 0 0 0 0 15 1 2 0 0 0 0 16 6 2 0 0 0 0 17 6 1 0 0 0 0 18 7 2 0 0 0 0 19 7 1 0 0 0 0 20 12 1 0 0 0 0 21 11 1 0 0 0 0 22 10 1 0 0 0 0 23 13 1 0 0 0 0 24 9 1 0 0 0 0 25 8 1 0 0 0 0 26 4 2 0 0 0 0 27 5 2 0 0 0 0 28 29 2 0 0 0 0 29 27 1 0 0 0 0 4 2 1 0 0 0 0 28 26 1 0 0 0 0 9 11 2 0 0 0 0 8 12 2 0 0 0 0 M END > (S0236) S0236 > (S0236) 3,3-Bis(3,5-dibromo-4-hydroxyphenyl)-2,1lambda~6~-benzoxathiole-1,1(3H)-dione > (S0236) 115-39-9 > (S0236) DY > (S0236) Bromophenol Blue (6CI); 3H-2,1-Benzoxathiole, phenol deriv.; Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo- (9CI); Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-, S,S-dioxide (8CI); 3',3'',5',5''-Tetrabromophenolsulfophthalein; Albutest; Bromphenol blue; NSC 7818; Tetrabromophenolsulfophthalein > (S0236) 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 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 $$$$ -ISIS- 11270914432D 13 12 0 0 0 0 0 0 0 0999 V2000 1.8667 0.6708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 2.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 0.4000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 2 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 4 2 0 0 0 0 7 5 2 0 0 0 0 8 10 2 0 0 0 0 9 8 1 0 0 0 0 10 7 1 0 0 0 0 13 3 1 0 0 0 0 4 2 1 0 0 0 0 8 6 1 0 0 0 0 M END > (S0249) S0249 > (S0249) 2-Methyl-1,3-benzothiazol-6-amine dihydrochloride > (S0249) 32770-99-3 > (S0249) AM; HC; DY > (S0249) 2-Methyl-5-aminobenzothiazole dihydrochloride; Benzothiazole, 5-amino-2-methyl-, dihydrochloride (8CI); 6-Benzothiazolamine, 2-methyl-, dihydrochloride > (S0249) true $$$$ -ISIS- 11270914432D 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 $$$$ -ISIS- 11270914432D 21 24 0 0 0 0 0 0 0 0999 V2000 7.1667 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1667 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7375 -3.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4542 -4.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4542 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8792 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -4.0250 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.0250 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8792 -4.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8667 -1.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 -4.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6000 -2.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -4.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 -5.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 7 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 1 2 0 0 0 0 7 6 1 0 0 0 0 8 9 2 0 0 0 0 9 12 1 0 0 0 0 10 1 1 0 0 0 0 11 8 1 0 0 0 0 12 7 2 0 0 0 0 13 2 2 0 0 0 0 14 10 2 0 0 0 0 15 4 1 0 0 0 0 16 10 1 0 0 0 0 17 9 1 0 0 0 0 18 21 1 0 0 0 0 19 11 1 0 0 0 0 20 15 1 0 0 0 0 21 17 1 0 0 0 0 5 3 1 0 0 0 0 8 4 1 0 0 0 0 19 20 1 0 0 0 0 11 18 1 0 0 0 0 M END > (S0255) S0255 > (S0255) 11-Oxo-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylic acid > (S0255) 55804-65-4 > (S0255) 443.0 > (S0255) AC; HC; DY > (S0255) Coumarin 519; Coumarin 343 > (S0255) true $$$$ -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 $$$$ -ISIS- 11270914432D 7 7 0 0 0 0 0 0 0 0999 V2000 0.5167 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6125 0.5875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 0.0875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 1.9875 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 1 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 2 4 1 0 0 0 0 M END > (S0269) S0269 > (S0269) 4-Bromo-3-methyl-1H-pyrazole > (S0269) 13808-64-5 > (S0269) HA; HC > (S0269) 4-Bromo-3-methylpyrazole > (S0269) true $$$$ -ISIS- 11270914432D 27 30 0 0 0 0 0 0 0 0999 V2000 -0.1458 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 1.1708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 1.1708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 0.1083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 2.2208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 0.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 2.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7458 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 2.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 1 2 0 0 0 0 7 3 1 0 0 0 0 8 1 1 0 0 0 0 9 2 1 0 0 0 0 10 8 1 0 0 0 0 11 7 1 0 0 0 0 12 9 1 0 0 0 0 13 11 2 0 0 0 0 14 11 1 0 0 0 0 15 10 2 0 0 0 0 16 10 1 0 0 0 0 17 12 2 0 0 0 0 18 12 1 0 0 0 0 19 16 2 0 0 0 0 20 13 1 0 0 0 0 21 14 2 0 0 0 0 22 17 1 0 0 0 0 23 18 2 0 0 0 0 24 15 1 0 0 0 0 25 23 1 0 0 0 0 26 21 1 0 0 0 0 27 19 1 0 0 0 0 3 5 1 0 0 0 0 27 24 2 0 0 0 0 25 22 2 0 0 0 0 26 20 2 0 0 0 0 M END > (S0270) S0270 > (S0270) 2,4,6-Triphenoxy-1,3,5-triazine > (S0270) 1919-48-8 > (S0270) HC > (S0270) 1,3,5-Triazine, 2,4,6-triphenoxy- > (S0270) true $$$$ -ISIS- 11270914432D 17 19 0 0 0 0 0 0 0 0999 V2000 1.0417 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -0.5792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 2.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 2.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 2 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 3 1 0 0 0 0 8 5 2 0 0 0 0 9 5 1 0 0 0 0 10 4 1 0 0 0 0 11 3 2 0 0 0 0 12 7 2 0 0 0 0 13 6 1 0 0 0 0 14 11 1 0 0 0 0 15 10 2 0 0 0 0 16 15 1 0 0 0 0 17 14 2 0 0 0 0 2 7 1 0 0 0 0 16 13 2 0 0 0 0 17 12 1 0 0 0 0 M END > (S0272) S0272 > (S0272) 9-Acridinecarboxylic acid > (S0272) 5336-90-3 > (S0272) AC; HC > (S0272) 9-Acridinecarboxylic acid > (S0272) true $$$$ -ISIS- 11270914432D 14 14 0 0 0 0 0 0 0 0999 V2000 3.0042 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 2.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 2.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 0.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8625 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2875 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2875 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9958 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9958 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 5 1 0 0 0 0 11 5 2 0 0 0 0 12 10 2 0 0 0 0 13 11 1 0 0 0 0 14 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > (S0273) S0273 > (S0273) 5-Oxo-5-phenylpentanoic acid > (S0273) 1501-05-9 > (S0273) AC; AK > (S0273) 4-Benzoylbutyric acid > (S0273) true $$$$ -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 $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 -2.5208 2.4625 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -2.5208 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5333 3.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3458 2.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2208 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5125 -0.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6958 2.4625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2208 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2333 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5125 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2333 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5125 -2.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9458 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9458 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7958 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6583 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6583 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 7 1 1 0 0 0 0 8 5 1 0 0 0 0 9 2 2 0 0 0 0 10 2 1 0 0 0 0 11 13 1 0 0 0 0 12 9 1 0 0 0 0 13 10 2 0 0 0 0 14 8 1 0 0 0 0 15 5 2 0 0 0 0 16 8 2 0 0 0 0 17 14 1 0 0 0 0 18 15 1 0 0 0 0 19 18 2 0 0 0 0 11 12 2 0 0 0 0 19 16 1 0 0 0 0 M END > (S0279) S0279 > (S0279) 4-(2-Methoxyphenoxy)benzenesulfonyl chloride > (S0279) none > (S0279) SC; BP > (S0279) Benzenesulfonyl chloride, 4-(2-methoxyphenoxy)- > (S0279) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 3.1000 1.2833 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.1042 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0875 2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 1.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 -2.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 1.2833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -3.6792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 7 1 1 0 0 0 0 8 5 1 0 0 0 0 9 2 2 0 0 0 0 10 2 1 0 0 0 0 11 14 1 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 14 10 2 0 0 0 0 15 5 2 0 0 0 0 16 8 2 0 0 0 0 17 15 1 0 0 0 0 18 17 2 0 0 0 0 11 13 2 0 0 0 0 18 16 1 0 0 0 0 M END > (S0280) S0280 > (S0280) 4-(2-Chlorophenoxy)benzenesulfonyl chloride > (S0280) none > (S0280) HA; SC; BP > (S0280) Benzenesulfonyl chloride, 4-(2-chlorophenoxy)- > (S0280) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 1.5375 1.6333 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.5292 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 2.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 1.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 -1.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 1.6333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0375 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0375 -3.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 -2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 7 1 1 0 0 0 0 8 5 1 0 0 0 0 9 2 2 0 0 0 0 10 2 1 0 0 0 0 11 13 1 0 0 0 0 12 9 1 0 0 0 0 13 10 2 0 0 0 0 14 5 2 0 0 0 0 15 8 1 0 0 0 0 16 8 2 0 0 0 0 17 14 1 0 0 0 0 18 17 2 0 0 0 0 11 12 2 0 0 0 0 18 16 1 0 0 0 0 M END > (S0281) S0281 > (S0281) 4-(2-Methylphenoxy)benzenesulfonyl chloride > (S0281) none > (S0281) SC; BP > (S0281) Benzenesulfonyl chloride, 4-(2-methylphenoxy)- > (S0281) true $$$$ -ISIS- 11270914432D 14 14 0 0 0 0 0 0 0 0999 V2000 2.3000 -0.5000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.3000 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -3.8042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3000 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 0.3208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 6 1 0 0 0 0 6 10 2 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 2 2 0 0 0 0 10 9 1 0 0 0 0 11 8 2 0 0 0 0 12 5 1 0 0 0 0 13 5 1 0 0 0 0 14 5 1 0 0 0 0 6 11 1 0 0 0 0 M END > (S0282) S0282 > (S0282) 4-(tert-Butyl)benzenesulfonyl chloride > (S0282) 15084-51-2 > (S0282) SC > (S0282) Benzenesulfonyl chloride, 4-(1,1-dimethylethyl)- > (S0282) true $$$$ -ISIS- 11270914432D 12 12 0 0 0 0 0 0 0 0999 V2000 4.6292 -1.9875 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.9042 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -2.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0500 -1.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 -2.4042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 -0.3167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -2.8042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 2 1 0 0 0 0 6 2 2 0 0 0 0 7 1 1 0 0 0 0 8 5 1 0 0 0 0 9 6 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 12 5 2 0 0 0 0 10 12 1 0 0 0 0 M END > (S0283) S0283 > (S0283) 2,6-Dichlorobenzenesulfonyl chloride > (S0283) 6579-54-0 > (S0283) HA; SC > (S0283) Benzenesulfonyl chloride, 2,6-dichloro- > (S0283) true $$$$ -ISIS- 11270914432D 13 13 0 0 0 0 0 0 0 0999 V2000 1.7292 -0.2167 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.0042 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2875 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2875 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 -0.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 0.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -0.6375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 2.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 2.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2875 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 2 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 1 1 0 0 0 0 9 3 2 0 0 0 0 10 3 1 0 0 0 0 11 2 2 0 0 0 0 12 13 2 0 0 0 0 13 11 1 0 0 0 0 12 4 1 0 0 0 0 M END > (S0284) S0284 > (S0284) 3-(Chlorosulfonyl)benzoic acid > (S0284) 4025-64-3 > (S0284) AC; SC > (S0284) Benzoic acid, 3-(chlorosulfonyl)- > (S0284) true $$$$ -ISIS- 11270914432D 12 12 0 0 0 0 0 0 0 0999 V2000 1.6667 1.0500 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.6667 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 1.8708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 2 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 5 1 0 0 0 0 9 6 2 0 0 0 0 10 9 1 0 0 0 0 11 5 1 0 0 0 0 12 9 1 0 0 0 0 10 8 2 0 0 0 0 M END > (S0285) S0285 > (S0285) 2,5-Dimethylbenzenesulfonyl chloride > (S0285) 19040-62-1 > (S0285) SC > (S0285) Benzenesulfonyl chloride, 2,5-dimethyl- > (S0285) true $$$$ -ISIS- 11270914432D 14 15 0 0 0 0 0 0 0 0999 V2000 2.4042 0.4083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.7000 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 1.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1375 -0.0042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 1.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 1 2 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 10 1 0 0 0 0 10 8 2 0 0 0 0 11 6 2 0 0 0 0 12 9 2 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 9 6 1 0 0 0 0 14 13 2 0 0 0 0 M END > (S0286) S0286 > (S0286) 2-Naphthalenesulfonyl chloride > (S0286) 93-11-8 > (S0286) SC > (S0286) 2-Naphthalenesulfonyl chloride > (S0286) true $$$$ -ISIS- 11270914432D 14 15 0 0 0 0 0 0 0 0999 V2000 2.4167 1.3333 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.7000 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 0.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 1.7625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 1.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 -0.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 3 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 12 1 0 0 0 0 8 1 1 0 0 0 0 9 4 1 0 0 0 0 10 7 1 0 0 0 0 11 2 1 0 0 0 0 12 11 2 0 0 0 0 13 9 1 0 0 0 0 14 10 1 0 0 0 0 4 7 2 0 0 0 0 14 13 1 0 0 0 0 M END > (S0287) S0287 > (S0287) 2,3-Dihydro-1,4-benzodioxine-6-sulfonyl chloride > (S0287) 63758-12-3 > (S0287) HC; SC > (S0287) 1,4-Benzodioxin-6-sulfonyl chloride, 2,3-dihydro- > (S0287) true $$$$ -ISIS- 11270914432D 14 14 0 0 0 0 0 0 0 0999 V2000 3.8667 -0.4375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.4375 -2.9167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1500 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 -2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 0.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -1.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -0.0042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 -3.6667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -3.4667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -3.4667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 5 2 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 1 1 0 0 0 0 9 2 1 0 0 0 0 10 2 1 0 0 0 0 11 2 1 0 0 0 0 12 3 2 0 0 0 0 13 14 2 0 0 0 0 14 12 1 0 0 0 0 4 13 1 0 0 0 0 M END > (S0288) S0288 > (S0288) 3-(Trifluoromethyl)benzenesulfonyl chloride > (S0288) 777-44-6 > (S0288) FL; SC > (S0288) Benzenesulfonyl chloride, 3-(trifluoromethyl)- > (S0288) true $$$$ -ISIS- 11270914432D 14 14 0 0 0 0 0 0 0 0999 V2000 2.2250 1.7583 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.5167 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 0.1000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8042 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 1.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 2.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 2.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2375 -0.7292 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.9542 0.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 1.0500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0875 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0875 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6333 0.1000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 2 2 0 0 0 0 6 3 2 0 0 0 0 7 1 2 0 0 0 0 8 1 2 0 0 0 0 9 4 1 0 0 0 0 10 4 2 0 0 0 0 11 1 1 0 0 0 0 12 13 2 0 0 0 0 13 6 1 0 0 0 0 14 12 1 0 0 0 0 5 12 1 0 0 0 0 M CHG 2 4 1 9 -1 M END > (S0289) S0289 > (S0289) 4-Chloro-2-nitrobenzenesulfonyl chloride > (S0289) 4533-96-4 > (S0289) HA; SC; NT > (S0289) Benzenesulfonyl chloride, 4-chloro-2-nitro- > (S0289) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 2.6042 1.8208 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.9000 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 2.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 2.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 1.1000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9458 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9458 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3708 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 11 1 0 0 0 0 7 6 1 0 0 0 0 8 2 2 0 0 0 0 9 2 1 0 0 0 0 10 8 1 0 0 0 0 11 9 2 0 0 0 0 12 7 1 0 0 0 0 13 7 2 0 0 0 0 14 12 2 0 0 0 0 15 13 1 0 0 0 0 16 15 2 0 0 0 0 17 16 1 0 0 0 0 10 6 2 0 0 0 0 14 16 1 0 0 0 0 M END > (S0290) S0290 > (S0290) 4'-Methyl[1,1'-biphenyl]-4-sulfonyl chloride > (S0290) 101366-51-2 > (S0290) SC; BP > (S0290) [1,1'-Biphenyl]-4-sulfonyl chloride, 4'-methyl- > (S0290) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 4.1167 1.0833 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.4042 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8292 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 1.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 0.3708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 -1.8042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 11 1 0 0 0 0 7 6 1 0 0 0 0 8 2 2 0 0 0 0 9 2 1 0 0 0 0 10 8 1 0 0 0 0 11 9 2 0 0 0 0 12 7 1 0 0 0 0 13 7 2 0 0 0 0 14 16 2 0 0 0 0 15 12 2 0 0 0 0 16 13 1 0 0 0 0 17 14 1 0 0 0 0 10 6 2 0 0 0 0 15 14 1 0 0 0 0 M END > (S0291) S0291 > (S0291) 4'-Chloro[1,1'-biphenyl]-4-sulfonyl chloride > (S0291) 20443-74-7 > (S0291) HA; SC > (S0291) [1,1'-Biphenyl]-4-sulfonyl chloride, 4'-chloro- > (S0291) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 3.1750 1.9583 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.4667 1.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 2.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 2.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 1.2458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8083 -0.9292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 11 1 0 0 0 0 7 6 1 0 0 0 0 8 2 2 0 0 0 0 9 2 1 0 0 0 0 10 8 1 0 0 0 0 11 9 2 0 0 0 0 12 7 1 0 0 0 0 13 7 2 0 0 0 0 14 16 2 0 0 0 0 15 12 2 0 0 0 0 16 13 1 0 0 0 0 17 14 1 0 0 0 0 10 6 2 0 0 0 0 15 14 1 0 0 0 0 M END > (S0292) S0292 > (S0292) 4'-Fluoro[1,1'-biphenyl]-4-sulfonyl chloride > (S0292) 116748-66-4 > (S0292) FL; SC; BP > (S0292) [1,1'-Biphenyl]-4-sulfonyl chloride, 4'-fluoro- > (S0292) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 3.0875 -0.6292 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.3667 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 0.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1833 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -3.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1833 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9083 -3.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6125 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 11 1 0 0 0 0 7 6 1 0 0 0 0 8 2 2 0 0 0 0 9 2 1 0 0 0 0 10 8 1 0 0 0 0 11 9 2 0 0 0 0 12 7 1 0 0 0 0 13 7 2 0 0 0 0 14 16 2 0 0 0 0 15 12 2 0 0 0 0 16 13 1 0 0 0 0 17 14 1 0 0 0 0 18 17 1 0 0 0 0 10 6 2 0 0 0 0 15 14 1 0 0 0 0 M END > (S0293) S0293 > (S0293) 4'-Methoxy[1,1'-biphenyl]-4-sulfonyl chloride > (S0293) 202752-04-3 > (S0293) SC; BP > (S0293) [1,1'-Biphenyl]-4-sulfonyl chloride, 4'-methoxy- > (S0293) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 3.2917 1.9708 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.5792 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 2.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 2.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 1.2583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 1.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 1.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 0.7208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 -0.9292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 3 2 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 10 1 1 0 0 0 0 11 3 1 0 0 0 0 12 2 2 0 0 0 0 13 2 1 0 0 0 0 14 11 2 0 0 0 0 15 12 1 0 0 0 0 16 13 2 0 0 0 0 17 4 1 0 0 0 0 18 9 1 0 0 0 0 15 8 2 0 0 0 0 9 4 2 0 0 0 0 M END > (S0294) S0294 > (S0294) 3',4'-Dichloro[1,1'-biphenyl]-4-sulfonyl chloride > (S0294) 501697-80-9 > (S0294) SC; BP > (S0294) [1,1'-Biphenyl]-4-sulfonyl chloride, 3',4'-dichloro- > (S0294) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 3.3042 2.3708 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.4500 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 2.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 3.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 1.6708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 2.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 1.1333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 1 2 0 0 0 0 6 16 1 0 0 0 0 7 2 2 0 0 0 0 8 2 1 0 0 0 0 9 1 1 0 0 0 0 10 8 2 0 0 0 0 11 7 1 0 0 0 0 12 10 1 0 0 0 0 13 3 2 0 0 0 0 14 3 1 0 0 0 0 15 13 1 0 0 0 0 16 14 2 0 0 0 0 17 11 1 0 0 0 0 18 10 1 0 0 0 0 15 6 2 0 0 0 0 12 11 2 0 0 0 0 M END > (S0296) S0296 > (S0296) 3',5'-Dichloro[1,1'-biphenyl]-4-sulfonyl chloride > (S0296) none > (S0296) HA > (S0296) [1,1'-Biphenyl]-4-sulfonyl chloride, 3',5'-dichloro- > (S0296) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 3.4500 1.8958 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.7292 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 2.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 2.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3125 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 1.1833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3125 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 6 1 0 0 0 0 6 12 1 0 0 0 0 7 1 1 0 0 0 0 8 5 2 0 0 0 0 9 2 2 0 0 0 0 10 2 1 0 0 0 0 11 9 1 0 0 0 0 12 10 2 0 0 0 0 13 8 1 0 0 0 0 14 5 1 0 0 0 0 15 14 2 0 0 0 0 16 15 1 0 0 0 0 17 13 1 0 0 0 0 11 6 2 0 0 0 0 16 13 2 0 0 0 0 M END > (S0298) S0298 > (S0298) 3'-Methyl[1,1'-biphenyl]-4-sulfonyl chloride > (S0298) 186551-47-3 > (S0298) SC; BP > (S0298) [1,1'-Biphenyl]-4-sulfonyl chloride, 3'-methyl- > (S0298) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 3.1917 1.8958 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.4792 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 2.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 2.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 1.1833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7958 0.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7958 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 6 1 0 0 0 0 6 12 1 0 0 0 0 7 1 1 0 0 0 0 8 5 2 0 0 0 0 9 2 2 0 0 0 0 10 2 1 0 0 0 0 11 9 1 0 0 0 0 12 10 2 0 0 0 0 13 8 1 0 0 0 0 14 13 1 0 0 0 0 15 5 1 0 0 0 0 16 15 2 0 0 0 0 17 16 1 0 0 0 0 18 14 1 0 0 0 0 11 6 2 0 0 0 0 17 13 2 0 0 0 0 M END > (S0299) S0299 > (S0299) 3'-Methoxy[1,1'-biphenyl]-4-sulfonyl chloride > (S0299) 186550-26-5 > (S0299) SC; BP > (S0299) [1,1'-Biphenyl]-4-sulfonyl chloride, 3'-methoxy- > (S0299) true $$$$ -ISIS- 11270914432D 13 13 0 0 0 0 0 0 0 0999 V2000 0.3792 2.1083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.8292 -0.3625 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3917 1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4375 2.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 2.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 -1.1917 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5417 0.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 2.9250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 -0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 3 2 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 2 1 0 0 0 0 9 2 2 0 0 0 0 10 1 1 0 0 0 0 11 3 1 0 0 0 0 12 13 1 0 0 0 0 13 11 2 0 0 0 0 4 12 2 0 0 0 0 M CHG 2 2 1 8 -1 M END > (S0304) S0304 > (S0304) 3-Nitrobenzenesulfonyl chloride > (S0304) 121-51-7 > (S0304) SC; NT > (S0304) Benzenesulfonyl chloride, 3-nitro- > (S0304) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 3.5500 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 -1.8542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 0.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 -1.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 0.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 0.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 14 1 0 0 0 0 14 11 2 0 0 0 0 15 10 1 0 0 0 0 16 13 1 0 0 0 0 17 12 1 0 0 0 0 18 16 1 0 0 0 0 19 17 1 0 0 0 0 4 5 1 0 0 0 0 13 15 2 0 0 0 0 M END > (S0305) S0305 > (S0305) Ethyl 2-amino-4-(4-methoxyphenyl)-3-thiophenecarboxylate > (S0305) 15854-11-2 > (S0305) AC; AM; HC > (S0305) 3-Thiophenecarboxylic acid, 2-amino-4-(4-methoxyphenyl)-, ethyl ester > (S0305) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 3.2292 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -2.1875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 0.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -1.3875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 0.1958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1375 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 11 2 0 0 0 0 14 10 1 0 0 0 0 15 13 1 0 0 0 0 16 12 1 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 4 5 1 0 0 0 0 15 14 2 0 0 0 0 M END > (S0306) S0306 > (S0306) Ethyl 2-amino-4-(4-methylphenyl)-3-thiophenecarboxylate > (S0306) 15854-08-7 > (S0306) AC; AM; HC > (S0306) 3-Thiophenecarboxylic acid, 2-amino-4-(4-methylphenyl)-, ethyl ester > (S0306) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 2.2500 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 -0.5917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 0.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 2.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 1.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 2.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0583 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 2 1 0 0 0 0 9 6 2 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 5 1 0 0 0 0 14 16 1 0 0 0 0 15 10 1 0 0 0 0 16 11 2 0 0 0 0 17 14 1 0 0 0 0 18 12 1 0 0 0 0 19 17 1 0 0 0 0 20 18 1 0 0 0 0 5 4 1 0 0 0 0 14 15 2 0 0 0 0 M END > (S0307) S0307 > (S0307) Ethyl 2-amino-4-(4-methoxyphenyl)-5-methyl-3-thiophenecarboxylate > (S0307) 350989-93-4 > (S0307) AC; AM; HC > (S0307) 3-Thiophenecarboxylic acid, 2-amino-4-(4-methoxyphenyl)-5-methyl-, ethyl ester > (S0307) true $$$$ -ISIS- 11270914432D 22 23 0 0 0 0 0 0 0 0999 V2000 3.3667 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -2.1875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -1.3875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 0.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -1.9542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 0.1958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 -3.4667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2792 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 8 2 0 0 0 0 12 9 2 0 0 0 0 13 9 1 0 0 0 0 14 7 1 0 0 0 0 15 13 2 0 0 0 0 16 12 1 0 0 0 0 17 15 1 0 0 0 0 18 19 1 0 0 0 0 19 8 1 0 0 0 0 20 14 1 0 0 0 0 21 17 1 0 0 0 0 22 20 1 0 0 0 0 5 4 1 0 0 0 0 17 16 2 0 0 0 0 M END > (S0308) S0308 > (S0308) Ethyl 2-[(2-chloroacetyl)amino]-4-(4-methylphenyl)-3-thiophenecarboxylate > (S0308) 138098-81-4 > (S0308) AC; AM; HA; HC > (S0308) 3-Thiophenecarboxylic acid, 2-[(2-chloroacetyl)amino]-4-(4-methylphenyl)-, ethyl ester > (S0308) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 2.1042 -0.5875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.5167 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -3.0542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8292 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 2.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 -3.4292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 -3.9042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 1.9208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 2 1 0 0 0 0 10 6 2 0 0 0 0 11 9 2 0 0 0 0 12 7 1 0 0 0 0 13 7 1 0 0 0 0 14 7 1 0 0 0 0 15 3 1 0 0 0 0 16 4 1 0 0 0 0 17 6 1 0 0 0 0 18 19 1 0 0 0 0 19 9 1 0 0 0 0 20 21 1 0 0 0 0 21 17 2 0 0 0 0 5 2 1 0 0 0 0 8 20 2 0 0 0 0 M END > (S0309) S0309 > (S0309) 2-Chloro-1-{2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}-1-ethanone > (S0309) 314245-30-2 > (S0309) AK; FL; HA; HC; PY > (S0309) 1-Ethanone, 2-chloro-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]- > (S0309) true $$$$ -ISIS- 11270914432D 17 19 0 0 0 0 0 0 0 0999 V2000 3.2542 -1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 -1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 -1.9000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -1.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -0.1542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 2.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 6 2 0 0 0 0 9 2 1 0 0 0 0 10 8 1 0 0 0 0 11 9 2 0 0 0 0 12 9 1 0 0 0 0 13 6 1 0 0 0 0 14 11 1 0 0 0 0 15 12 2 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 5 3 1 0 0 0 0 10 7 2 0 0 0 0 16 14 2 0 0 0 0 M END > (S0312) S0312 > (S0312) 4-Chloro-5-(4-methylphenyl)thieno[2,3-d]pyrimidine > (S0312) 374104-63-9 > (S0312) HA; HC; PM > (S0312) Thieno[2,3-d]pyrimidine, 4-chloro-5-(4-methylphenyl)- > (S0312) true $$$$ -ISIS- 11270914432D 17 17 0 0 0 0 0 0 0 0999 V2000 1.2667 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 -0.1750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8375 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 -0.8417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 1.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 0.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 0.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0083 1.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7958 1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9708 2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 2 1 0 0 0 0 9 6 2 0 0 0 0 10 7 2 0 0 0 0 11 3 1 0 0 0 0 12 6 1 0 0 0 0 13 7 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 5 4 1 0 0 0 0 M END > (S0313) S0313 > (S0313) Diethyl 5-amino-3-methyl-2,4-thiophenedicarboxylate > (S0313) 4815-30-9 > (S0313) AC; AM; HC > (S0313) 2,4-Thiophenedicarboxylic acid, 5-amino-3-methyl-, diethyl ester > (S0313) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 3.5375 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -2.7042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0500 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -0.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -2.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 -0.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 1.3125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2000 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 14 1 0 0 0 0 14 11 2 0 0 0 0 15 10 1 0 0 0 0 16 13 1 0 0 0 0 17 12 1 0 0 0 0 18 17 1 0 0 0 0 5 4 1 0 0 0 0 13 15 2 0 0 0 0 M END > (S0315) S0315 > (S0315) Ethyl 2-amino-4-(4-chlorophenyl)-3-thiophenecarboxylate > (S0315) 65234-09-5 > (S0315) AC; AM; HA; HC > (S0315) 3-Thiophenecarboxylic acid, 2-amino-4-(4-chlorophenyl)-, ethyl ester > (S0315) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 3.4375 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -2.3542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 -2.1292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 -0.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 0.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4292 -3.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -0.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 -4.3000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -3.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 3 2 0 0 0 0 7 2 1 0 0 0 0 8 4 1 0 0 0 0 9 1 1 0 0 0 0 10 4 2 0 0 0 0 11 8 1 0 0 0 0 12 7 1 0 0 0 0 13 10 1 0 0 0 0 14 9 2 0 0 0 0 15 12 2 0 0 0 0 16 9 1 0 0 0 0 17 18 1 0 0 0 0 18 12 1 0 0 0 0 19 11 1 0 0 0 0 20 16 1 0 0 0 0 21 20 1 0 0 0 0 5 6 1 0 0 0 0 11 13 2 0 0 0 0 M END > (S0316) S0316 > (S0316) Ethyl 2-[(2-chloroacetyl)amino]-4-(5-methyl-2-furyl)-3-thiophenecarboxylate > (S0316) none > (S0316) AC; AM; HA; HC; FU > (S0316) 3-Thiophenecarboxylic acid, 2-[(2-chloroacetyl)amino]-4-(5-methyl-2-furanyl)-, ethyl ester > (S0316) true $$$$ -ISIS- 11270914432D 9 9 0 0 0 0 0 0 0 0999 V2000 1.8000 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -0.4167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -1.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 -0.7167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 3 2 1 0 0 0 0 M END > (S0317) S0317 > (S0317) 4-(Chloromethyl)-3,5-dimethylisoxazole > (S0317) 19788-37-5 > (S0317) HA; HC > (S0317) Isoxazole, 4-(chloromethyl)-3,5-dimethyl- > (S0317) true $$$$ -ISIS- 11270914432D 13 14 0 0 0 0 0 0 0 0999 V2000 2.8042 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 -1.8000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -2.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 0.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -1.3167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 10 1 0 0 0 0 13 12 1 0 0 0 0 3 5 1 0 0 0 0 13 11 1 0 0 0 0 M END > (S0318) S0318 > (S0318) 2-Amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide > (S0318) 4815-28-5 > (S0318) AC; AM; HC > (S0318) 1-Benzothiophene-3-carboxamide, 2-amino-4,5,6,7-tetrahydro- > (S0318) true $$$$ -ISIS- 11270914432D 21 24 0 0 0 0 0 0 0 0999 V2000 1.7167 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -1.2375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.0167 -2.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 -1.5875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 0.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -2.6292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4875 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 6 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 8 2 0 0 0 0 10 3 1 0 0 0 0 11 6 2 0 0 0 0 12 5 1 0 0 0 0 13 8 1 0 0 0 0 14 9 1 0 0 0 0 15 10 2 0 0 0 0 16 10 1 0 0 0 0 17 13 1 0 0 0 0 18 17 1 0 0 0 0 19 16 2 0 0 0 0 20 15 1 0 0 0 0 21 19 1 0 0 0 0 7 9 1 0 0 0 0 5 4 2 0 0 0 0 18 14 1 0 0 0 0 21 20 2 0 0 0 0 M END > (S0319) S0319 > (S0319) 3-Phenyl-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one > (S0319) 42076-13-1 > (S0319) HC; SH > (S0319) [1]Benzothieno[2,3-d]pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-2-mercapto-3-phenyl- > (S0319) true $$$$ -ISIS- 11270914432D 9 9 0 0 0 0 0 0 0 0999 V2000 0.7417 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 0.3458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 2.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 0.8333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 5 2 0 0 0 0 7 2 2 0 0 0 0 8 2 1 0 0 0 0 9 3 1 0 0 0 0 4 6 1 0 0 0 0 M END > (S0320) S0320 > (S0320) 2-Methyl-3-thiophenecarboxamide > (S0320) 189329-96-2 > (S0320) AC; HC > (S0320) 3-Thiophenecarboxamide, 2-methyl- > (S0320) true $$$$ -ISIS- 11270914432D 18 20 0 0 0 0 0 0 0 0999 V2000 1.7167 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 -2.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -1.2375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.8167 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 -1.5875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 0.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -2.6292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 8 2 0 0 0 0 10 4 2 0 0 0 0 11 6 1 0 0 0 0 12 5 1 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 15 8 1 0 0 0 0 16 9 1 0 0 0 0 17 15 1 0 0 0 0 18 17 1 0 0 0 0 7 9 1 0 0 0 0 6 3 2 0 0 0 0 18 16 1 0 0 0 0 M END > (S0321) S0321 > (S0321) 3-Allyl-2-sulfanyl-3,4,5,6,7,8-hexahydrobenzo[4,5]thieno[2,3-b]pyridin-4-one > (S0321) 42062-91-9 > (S0321) HC; SH > (S0321) [1]Benzothieno[2,3-d]pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-2-mercapto-3-(2-propenyl)- > (S0321) true $$$$ -ISIS- 11270914432D 15 17 0 0 0 0 0 0 0 0999 V2000 0.6417 1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 0.6333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 0.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 0.9833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7000 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 2.3833 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 2.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 3.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5583 2.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 2 0 0 0 0 8 5 2 0 0 0 0 9 7 1 0 0 0 0 10 3 1 0 0 0 0 11 5 1 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 14 11 1 0 0 0 0 15 14 1 0 0 0 0 4 8 1 0 0 0 0 6 9 2 0 0 0 0 15 12 1 0 0 0 0 M END > (S0322) S0322 > (S0322) 2-Methyl-3,4,5,6,7,8-hexahydrobenzo[4,5]thieno[2,3-d]pyrimidine-4-thione > (S0322) 23922-04-5 > (S0322) HC; SH; PM > (S0322) [1]Benzothieno[2,3-d]pyrimidine-4(3H)-thione, 5,6,7,8-tetrahydro-2-methyl- > (S0322) true $$$$ -ISIS- 11270914432D 15 17 0 0 0 0 0 0 0 0999 V2000 2.9167 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -1.8000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -2.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -1.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -0.0542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 2 0 0 0 0 8 5 2 0 0 0 0 9 7 1 0 0 0 0 10 3 1 0 0 0 0 11 5 1 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 14 11 1 0 0 0 0 15 14 1 0 0 0 0 4 8 1 0 0 0 0 9 6 2 0 0 0 0 12 15 1 0 0 0 0 M END > (S0323) S0323 > (S0323) 4-Chloro-2-methyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidine > (S0323) 81765-97-1 > (S0323) HA; HC; PM > (S0323) [1]Benzothieno[2,3-d]pyrimidine, 4-chloro-5,6,7,8-tetrahydro-2-methyl- > (S0323) true $$$$ -ISIS- 11270914432D 15 17 0 0 0 0 0 0 0 0999 V2000 2.6667 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -1.8000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -2.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -1.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -0.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 0.1125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 9 1 0 0 0 0 9 7 2 0 0 0 0 10 6 1 0 0 0 0 11 10 1 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 4 5 2 0 0 0 0 6 8 2 0 0 0 0 15 14 1 0 0 0 0 M END > (S0324) S0324 > (S0324) 5,6,7,8-Tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-ylhydrazine > (S0324) 40106-45-4 > (S0324) AM; HC; PM > (S0324) [1]Benzothieno[2,3-d]pyrimidine, 4-hydrazino-5,6,7,8-tetrahydro- > (S0324) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 0.8042 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1292 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 0.7333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 3.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 -0.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 2.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9458 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3125 -1.4375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6083 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 8 2 0 0 0 0 11 7 1 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 15 1 0 0 0 0 15 8 1 0 0 0 0 16 13 1 0 0 0 0 17 11 1 0 0 0 0 18 17 1 0 0 0 0 5 4 2 0 0 0 0 16 12 1 0 0 0 0 M END > (S0326) S0326 > (S0326) Ethyl 2-[(2-chloroacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate > (S0326) 203385-15-3 > (S0326) AC; AM; HA; HC > (S0326) 4H-Cyclopenta[b]thiophene-3-carboxylic acid, 2-[(2-chloroacetyl)amino]-5,6-dihydro-, ethyl ester > (S0326) true $$$$ -ISIS- 11270914432D 13 15 0 0 0 0 0 0 0 0999 V2000 3.0375 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -1.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 -0.5292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 0.4333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 9 1 0 0 0 0 9 7 2 0 0 0 0 10 6 1 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 13 12 1 0 0 0 0 5 4 2 0 0 0 0 6 8 2 0 0 0 0 13 11 1 0 0 0 0 M END > (S0328) S0328 > (S0328) 6,7-Dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine-4-thiol > (S0328) 306281-11-8 > (S0328) HC; SH; PM > (S0328) 5H-Cyclopenta[4,5]thieno[2,3-d]pyrimidine-4-thiol, 6,7-dihydro- > (S0328) true $$$$ -ISIS- 11270914432D 13 15 0 0 0 0 0 0 0 0999 V2000 1.1875 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 -0.0917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 0.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 1.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 2.5833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5625 1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 9 1 0 0 0 0 9 6 2 0 0 0 0 10 7 2 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 13 12 1 0 0 0 0 5 4 2 0 0 0 0 7 8 1 0 0 0 0 13 11 1 0 0 0 0 M END > (S0329) S0329 > (S0329) 3,5,6,7-Tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one > (S0329) 14346-25-9 > (S0329) HC > (S0329) 4H-Cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one, 3,5,6,7-tetrahydro- > (S0329) true $$$$ -ISIS- 11270914432D 20 23 0 0 0 0 0 0 0 0999 V2000 2.7792 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 -0.5292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.8500 -1.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6875 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 0.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 -1.4875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 6 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 8 2 0 0 0 0 10 3 1 0 0 0 0 11 6 2 0 0 0 0 12 5 1 0 0 0 0 13 8 1 0 0 0 0 14 9 1 0 0 0 0 15 13 1 0 0 0 0 16 10 2 0 0 0 0 17 10 1 0 0 0 0 18 17 2 0 0 0 0 19 16 1 0 0 0 0 20 18 1 0 0 0 0 7 9 1 0 0 0 0 14 15 1 0 0 0 0 5 4 2 0 0 0 0 20 19 2 0 0 0 0 M END > (S0330) S0330 > (S0330) 3-Phenyl-2-sulfanyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one > (S0330) 300557-77-1 > (S0330) HC; SH > (S0330) 4H-Cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one, 3,5,6,7-tetrahydro-2-mercapto-3-phenyl- > (S0330) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 1.0542 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2625 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2625 0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -0.2292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3125 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 0.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 2.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 2.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 0.0250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3750 2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8750 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 3.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 2 1 0 0 0 0 10 6 2 0 0 0 0 11 6 1 0 0 0 0 12 7 1 0 0 0 0 13 12 1 0 0 0 0 14 11 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 5 4 1 0 0 0 0 13 8 1 0 0 0 0 M END > (S0331) S0331 > (S0331) Ethyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate > (S0331) 76981-71-0 > (S0331) AC; AM; HC > (S0331) 1-Benzothiophene-3-carboxylic acid, 2-amino-4,5,6,7-tetrahydro-6-methyl-, ethyl ester > (S0331) true $$$$ -ISIS- 11270914432D 18 20 0 0 0 0 0 0 0 0999 V2000 1.6500 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -1.2792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -1.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -0.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 1.0375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4375 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1125 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 3.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 10 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 9 2 0 0 0 0 12 9 1 0 0 0 0 13 6 1 0 0 0 0 14 4 1 0 0 0 0 15 11 1 0 0 0 0 16 12 2 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 4 3 2 0 0 0 0 6 8 2 0 0 0 0 17 15 2 0 0 0 0 M END > (S0332) S0332 > (S0332) 4-Chloro-6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidine > (S0332) none > (S0332) HA; HC; PM > (S0332) Thieno[2,3-d]pyrimidine, 4-chloro-6-methyl-5-(4-methylphenyl)- > (S0332) true $$$$ -ISIS- 11270914432D 17 19 0 0 0 0 0 0 0 0999 V2000 2.7792 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -1.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 -0.5292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.4000 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 0.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 -1.4875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 8 2 0 0 0 0 10 4 2 0 0 0 0 11 6 1 0 0 0 0 12 5 1 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 15 8 1 0 0 0 0 16 9 1 0 0 0 0 17 15 1 0 0 0 0 7 9 1 0 0 0 0 16 17 1 0 0 0 0 6 3 2 0 0 0 0 M END > (S0333) S0333 > (S0333) 3-Allyl-2-sulfanyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one > (S0333) 113520-01-7 > (S0333) HC; SH > (S0333) 4H-Cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one, 3,5,6,7-tetrahydro-2-mercapto-3-(2-propenyl)- > (S0333) true $$$$ -ISIS- 11270914432D 17 19 0 0 0 0 0 0 0 0999 V2000 3.2167 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 -1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 -2.5500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9375 -2.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -1.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -0.2042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6375 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 1.9208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 6 2 0 0 0 0 9 2 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 9 2 0 0 0 0 13 6 1 0 0 0 0 14 15 2 0 0 0 0 15 12 1 0 0 0 0 16 11 2 0 0 0 0 17 14 1 0 0 0 0 5 3 1 0 0 0 0 10 7 2 0 0 0 0 14 16 1 0 0 0 0 M END > (S0334) S0334 > (S0334) 4-Chloro-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine > (S0334) 331761-46-7 > (S0334) HA; HC; PM > (S0334) Thieno[2,3-d]pyrimidine, 4-chloro-5-(4-chlorophenyl)- > (S0334) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 1.0292 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 -1.1917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 -1.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 1.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -0.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 3.2750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 2 1 0 0 0 0 9 6 2 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 16 1 0 0 0 0 14 5 1 0 0 0 0 15 10 1 0 0 0 0 16 11 2 0 0 0 0 17 13 1 0 0 0 0 18 12 1 0 0 0 0 19 18 1 0 0 0 0 4 5 1 0 0 0 0 15 13 2 0 0 0 0 M END > (S0335) S0335 > (S0335) Ethyl 2-amino-4-(4-chlorophenyl)-5-methyl-3-thiophenecarboxylate > (S0335) 350989-77-4 > (S0335) AC; AM; HA; HC > (S0335) 3-Thiophenecarboxylic acid, 2-amino-4-(4-chlorophenyl)-5-methyl-, ethyl ester > (S0335) true $$$$ -ISIS- 11270914432D 15 17 0 0 0 0 0 0 0 0999 V2000 1.8417 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 -0.0250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 -0.6292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 0.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 1.7208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 1.9083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8458 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 5 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 10 1 0 0 0 0 9 4 1 0 0 0 0 10 7 2 0 0 0 0 11 3 1 0 0 0 0 12 6 1 0 0 0 0 13 9 1 0 0 0 0 14 11 1 0 0 0 0 15 14 1 0 0 0 0 4 3 2 0 0 0 0 6 8 2 0 0 0 0 14 13 1 0 0 0 0 M END > (S0336) S0336 > (S0336) 7-Methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylhydrosulfide > (S0336) 314260-78-1 > (S0336) HC; SH; PM > (S0336) [1]Benzothieno[2,3-d]pyrimidine-4-thiol, 5,6,7,8-tetrahydro-7-methyl- > (S0336) true $$$$ -ISIS- 11270914432D 15 17 0 0 0 0 0 0 0 0999 V2000 1.8667 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -0.0250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -0.6292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 0.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 1.7208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 1.9083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8208 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 5 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 10 1 0 0 0 0 9 4 1 0 0 0 0 10 7 2 0 0 0 0 11 3 1 0 0 0 0 12 6 1 0 0 0 0 13 9 1 0 0 0 0 14 11 1 0 0 0 0 15 14 1 0 0 0 0 4 3 2 0 0 0 0 6 8 2 0 0 0 0 14 13 1 0 0 0 0 M END > (S0337) S0337 > (S0337) 4-Chloro-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine > (S0337) 137438-23-4 > (S0337) HA; HC; PM > (S0337) [1]Benzothieno[2,3-d]pyrimidine, 4-chloro-5,6,7,8-tetrahydro-7-methyl- > (S0337) true $$$$ -ISIS- 11270914432D 11 12 0 0 0 0 0 0 0 0999 V2000 2.6042 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 -0.5042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 2.0833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6500 -0.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 1 1 0 0 0 0 7 6 3 0 0 0 0 8 2 1 0 0 0 0 9 3 1 0 0 0 0 10 5 1 0 0 0 0 11 9 1 0 0 0 0 4 5 1 0 0 0 0 10 11 1 0 0 0 0 M END > (S0338) S0338 > (S0338) 2-Amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile > (S0338) 70291-62-2 > (S0338) AC; AM; HC > (S0338) 4H-Cyclopenta[b]thiophene-3-carbonitrile, 2-amino-5,6-dihydro- > (S0338) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 2.9042 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 -3.1292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -3.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -2.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -2.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -0.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5667 -3.5542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 1.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9125 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9125 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 8 2 0 0 0 0 12 9 2 0 0 0 0 13 9 1 0 0 0 0 14 7 1 0 0 0 0 15 16 1 0 0 0 0 16 13 2 0 0 0 0 17 12 1 0 0 0 0 18 19 1 0 0 0 0 19 8 1 0 0 0 0 20 15 1 0 0 0 0 21 14 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 4 5 1 0 0 0 0 17 15 2 0 0 0 0 M END > (S0339) S0339 > (S0339) Ethyl 2-[(2-chloroacetyl)amino]-4-(4-methoxyphenyl)-3-thiophenecarboxylate > (S0339) 356568-71-3 > (S0339) AC; AM; HA; HC > (S0339) 3-Thiophenecarboxylic acid, 2-[(2-chloroacetyl)amino]-4-(4-methoxyphenyl)-, ethyl ester > (S0339) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 2.1750 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -0.2042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 0.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 2.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 0.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 2.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9833 2.4208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 2.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 3.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 8 2 0 0 0 0 12 9 2 0 0 0 0 13 9 1 0 0 0 0 14 7 1 0 0 0 0 15 18 1 0 0 0 0 16 5 1 0 0 0 0 17 12 1 0 0 0 0 18 13 2 0 0 0 0 19 15 1 0 0 0 0 20 21 1 0 0 0 0 21 8 1 0 0 0 0 22 14 1 0 0 0 0 23 22 1 0 0 0 0 5 3 2 0 0 0 0 17 15 2 0 0 0 0 M END > (S0340) S0340 > (S0340) Ethyl 2-[(2-chloroacetyl)amino]-4-(4-chlorophenyl)-5-methyl-3-thiophenecarboxylate > (S0340) none > (S0340) AC; AM; HA; HC > (S0340) 3-Thiophenecarboxylic acid, 2-[(2-chloroacetyl)amino]-4-(4-chlorophenyl)-5-methyl-, ethyl ester > (S0340) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 2.8167 1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 0.2000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 0.8708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 2.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 2.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1375 3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 9 1 0 0 0 0 13 10 1 0 0 0 0 14 13 1 0 0 0 0 15 12 1 0 0 0 0 3 5 1 0 0 0 0 14 11 1 0 0 0 0 M END > (S0341) S0341 > (S0341) Ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate > (S0341) 4506-71-2 > (S0341) AC; AM; HC > (S0341) 1-Benzothiophene-3-carboxylic acid, 2-amino-4,5,6,7-tetrahydro-, ethyl ester > (S0341) true $$$$ -ISIS- 11270914432D 24 25 0 0 0 0 0 0 0 0999 V2000 2.1417 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 0.1708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.9708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 2.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8042 0.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 2.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -1.8667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 2.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 3.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1833 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 3.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 8 1 0 0 0 0 12 8 2 0 0 0 0 13 9 1 0 0 0 0 14 9 2 0 0 0 0 15 7 1 0 0 0 0 16 17 2 0 0 0 0 17 14 1 0 0 0 0 18 13 2 0 0 0 0 19 21 1 0 0 0 0 20 16 1 0 0 0 0 21 11 1 0 0 0 0 22 15 1 0 0 0 0 23 20 1 0 0 0 0 24 22 1 0 0 0 0 4 5 1 0 0 0 0 16 18 1 0 0 0 0 M END > (S0343) S0343 > (S0343) Ethyl 2-[(3-chloropropanoyl)amino]-4-(4-methoxyphenyl)-3-thiophenecarboxylate > (S0343) 356568-71-3 > (S0343) AC; AM; HA; HC > (S0343) 3-Thiophenecarboxylic acid, 2-[(3-chloro-1-oxopropyl)amino]-4-(4-methoxyphenyl)-, ethyl ester > (S0343) true $$$$ -ISIS- 11270914432D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2417 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9375 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 -0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -0.2125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 0.5875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 2.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 -1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 0.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 2.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 -0.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 3.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7583 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 4 1 0 0 0 0 9 6 1 0 0 0 0 10 7 2 0 0 0 0 11 8 2 0 0 0 0 12 9 2 0 0 0 0 13 3 1 0 0 0 0 14 7 1 0 0 0 0 15 8 1 0 0 0 0 16 17 1 0 0 0 0 17 9 1 0 0 0 0 18 14 1 0 0 0 0 19 15 1 0 0 0 0 20 18 1 0 0 0 0 21 19 1 0 0 0 0 4 3 2 0 0 0 0 M END > (S0344) S0344 > (S0344) Diethyl 5-[(2-chloroacetyl)amino]-3-methyl-2,4-thiophenedicarboxylate > (S0344) 146381-87-5 > (S0344) AC; AM; HA; HC > (S0344) 2,4-Thiophenedicarboxylic acid, 5-[(2-chloroacetyl)amino]-3-methyl-, diethyl ester > (S0344) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 2.6667 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 0.7833 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 2.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 0.1208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 1.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 3.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 3.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 4.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 3 1 0 0 0 0 10 6 1 0 0 0 0 11 7 2 0 0 0 0 12 7 1 0 0 0 0 13 10 1 0 0 0 0 14 13 1 0 0 0 0 15 12 2 0 0 0 0 16 11 1 0 0 0 0 17 15 1 0 0 0 0 5 4 1 0 0 0 0 17 16 2 0 0 0 0 M END > (S0345) S0345 > (S0345) Ethyl 2-amino-4-phenyl-3-thiophenecarboxylate > (S0345) 4815-36-5 > (S0345) AC; AM; HC > (S0345) 3-Thiophenecarboxylic acid, 2-amino-4-phenyl-, ethyl ester > (S0345) true $$$$ -ISIS- 11270914432D 17 17 0 0 0 0 0 0 0 0999 V2000 1.5500 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -2.4292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 -3.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 -3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -0.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 -4.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3125 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 -4.6875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -3.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9792 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 8 2 0 0 0 0 11 7 1 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 15 1 0 0 0 0 15 8 1 0 0 0 0 16 11 1 0 0 0 0 17 16 1 0 0 0 0 5 4 2 0 0 0 0 M END > (S0346) S0346 > (S0346) Ethyl 2-[(2-chloroacetyl)amino]-4,5-dimethyl-3-thiophenecarboxylate > (S0346) 60442-34-4 > (S0346) AC; AM; HA; HC > (S0346) 3-Thiophenecarboxylic acid, 2-[(2-chloroacetyl)amino]-4,5-dimethyl-, ethyl ester > (S0346) true $$$$ -ISIS- 11270914432D 19 21 0 0 0 0 0 0 0 0999 V2000 0.5792 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 0.8833 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.3042 -0.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 -0.1917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 2.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 -0.3417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 6 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 8 2 0 0 0 0 10 3 1 0 0 0 0 11 6 2 0 0 0 0 12 5 1 0 0 0 0 13 8 1 0 0 0 0 14 9 1 0 0 0 0 15 10 2 0 0 0 0 16 10 1 0 0 0 0 17 16 2 0 0 0 0 18 15 1 0 0 0 0 19 17 1 0 0 0 0 7 9 1 0 0 0 0 5 4 2 0 0 0 0 19 18 2 0 0 0 0 M END > (S0347) S0347 > (S0347) 5,6-Dimethyl-3-phenyl-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one > (S0347) 59898-64-5 > (S0347) HC; SH > (S0347) Thieno[2,3-d]pyrimidin-4(1H)-one, 2,3-dihydro-5,6-dimethyl-3-phenyl-2-thioxo- > (S0347) true $$$$ -ISIS- 11270914432D 16 18 0 0 0 0 0 0 0 0999 V2000 1.7542 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4875 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -2.1667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -2.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -1.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 0.1458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 6 2 0 0 0 0 9 8 1 0 0 0 0 10 2 1 0 0 0 0 11 6 1 0 0 0 0 12 10 1 0 0 0 0 13 10 2 0 0 0 0 14 13 1 0 0 0 0 15 12 2 0 0 0 0 16 14 2 0 0 0 0 5 3 1 0 0 0 0 9 7 2 0 0 0 0 16 15 1 0 0 0 0 M END > (S0348) S0348 > (S0348) 4-Chloro-5-phenylthieno[2,3-d]pyrimidine > (S0348) 182198-35-2 > (S0348) HA; HC; PM > (S0348) Thieno[2,3-d]pyrimidine, 4-chloro-5-phenyl- > (S0348) true $$$$ -ISIS- 11270914432D 16 18 0 0 0 0 0 0 0 0999 V2000 1.7042 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 0.2625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -0.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 0.6083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 2.0083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4875 2.1958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3542 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 2.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 2 1 0 0 0 0 8 5 2 0 0 0 0 9 8 1 0 0 0 0 10 4 1 0 0 0 0 11 3 1 0 0 0 0 12 5 1 0 0 0 0 13 10 1 0 0 0 0 14 13 1 0 0 0 0 15 9 1 0 0 0 0 16 14 1 0 0 0 0 6 3 1 0 0 0 0 9 7 2 0 0 0 0 11 14 1 0 0 0 0 M END > (S0349) S0349 > (S0349) 4-Chloro-2,7-dimethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine > (S0349) none > (S0349) HA; HC; PM > (S0349) [1]Benzothieno[2,3-d]pyrimidine, 4-chloro-5,6,7,8-tetrahydro-2,7-dimethyl- > (S0349) true $$$$ -ISIS- 11270914432D 15 17 0 0 0 0 0 0 0 0999 V2000 1.2917 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 0.3500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 -0.2542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 0.6958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5583 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 2.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 2.2833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4083 2.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 9 1 0 0 0 0 9 6 2 0 0 0 0 10 3 1 0 0 0 0 11 4 1 0 0 0 0 12 7 2 0 0 0 0 13 10 1 0 0 0 0 14 11 1 0 0 0 0 15 14 1 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 14 13 1 0 0 0 0 M END > (S0350) S0350 > (S0350) 7-Methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one > (S0350) 95211-71-5 > (S0350) HC > (S0350) [1]Benzothieno[2,3-d]pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-7-methyl- > (S0350) true $$$$ -ISIS- 11270914432D 22 25 0 0 0 0 0 0 0 0999 V2000 3.3000 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -1.4542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6000 -2.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 -1.8000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4500 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3500 -0.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -2.8500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.1333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0042 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8042 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5042 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0542 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 6 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 7 2 0 0 0 0 9 2 1 0 0 0 0 10 7 1 0 0 0 0 11 3 1 0 0 0 0 12 6 2 0 0 0 0 13 8 1 0 0 0 0 14 5 1 0 0 0 0 15 10 1 0 0 0 0 16 15 1 0 0 0 0 17 11 1 0 0 0 0 18 11 2 0 0 0 0 19 16 1 0 0 0 0 20 18 1 0 0 0 0 21 17 2 0 0 0 0 22 20 2 0 0 0 0 9 8 1 0 0 0 0 5 4 2 0 0 0 0 16 13 1 0 0 0 0 22 21 1 0 0 0 0 M END > (S0351) S0351 > (S0351) 7-Methyl-3-phenyl-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one > (S0351) 299919-85-0 > (S0351) HC; SH > (S0351) [1]Benzothieno[2,3-d]pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-2-mercapto-7-methyl-3-phenyl- > (S0351) true $$$$ -ISIS- 11270914432D 19 21 0 0 0 0 0 0 0 0999 V2000 3.3000 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -2.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -1.4542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.4000 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 -1.8000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3500 -0.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8042 -2.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4500 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8167 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.1333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3500 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 8 7 2 0 0 0 0 9 2 1 0 0 0 0 10 7 1 0 0 0 0 11 4 2 0 0 0 0 12 8 1 0 0 0 0 13 6 1 0 0 0 0 14 5 1 0 0 0 0 15 14 1 0 0 0 0 16 15 2 0 0 0 0 17 10 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 9 8 1 0 0 0 0 6 3 2 0 0 0 0 18 12 1 0 0 0 0 M END > (S0352) S0352 > (S0352) 3-Allyl-7-methyl-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one > (S0352) 307512-22-7 > (S0352) HC; SH > (S0352) [1]Benzothieno[2,3-d]pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-2-mercapto-7-methyl-3-(2-propenyl)- > (S0352) true $$$$ -ISIS- 11270914432D 14 15 0 0 0 0 0 0 0 0999 V2000 3.3000 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 -1.8000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -2.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3500 -0.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -1.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.1333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3500 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 2 1 0 0 0 0 10 6 2 0 0 0 0 11 6 1 0 0 0 0 12 7 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 5 4 1 0 0 0 0 8 13 1 0 0 0 0 M END > (S0353) S0353 > (S0353) 2-Amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide > (S0353) 95211-68-0 > (S0353) AC; AM; HC > (S0353) 1-Benzothiophene-3-carboxamide, 2-amino-4,5,6,7-tetrahydro-6-methyl- > (S0353) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 2.3167 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 -1.8000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -2.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 0.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -3.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -1.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 0.1333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5542 -4.1500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 -3.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 3 1 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 7 2 0 0 0 0 12 9 2 0 0 0 0 13 7 1 0 0 0 0 14 8 1 0 0 0 0 15 10 1 0 0 0 0 16 17 1 0 0 0 0 17 9 1 0 0 0 0 18 13 1 0 0 0 0 19 15 1 0 0 0 0 20 18 1 0 0 0 0 3 4 2 0 0 0 0 15 14 1 0 0 0 0 M END > (S0354) S0354 > (S0354) Ethyl 2-[(2-chloroacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate > (S0354) 76981-87-8 > (S0354) AC; AM; HA; HC > (S0354) 1-Benzothiophene-3-carboxylic acid, 2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-6-methyl-, ethyl ester > (S0354) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 0.6542 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 0.4833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 2.1708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 2.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7208 2.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 2.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6500 -0.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 2.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -1.6792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 2.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 1 1 0 0 0 0 9 7 1 0 0 0 0 10 6 1 0 0 0 0 11 7 2 0 0 0 0 12 9 1 0 0 0 0 13 8 2 0 0 0 0 14 11 1 0 0 0 0 15 10 2 0 0 0 0 16 8 1 0 0 0 0 17 18 1 0 0 0 0 18 10 1 0 0 0 0 19 16 1 0 0 0 0 20 19 1 0 0 0 0 4 5 1 0 0 0 0 12 14 2 0 0 0 0 M END > (S0355) S0355 > (S0355) Ethyl 2-[(2-chloroacetyl)amino]-4-(2-thienyl)-3-thiophenecarboxylate > (S0355) 315676-33-6 > (S0355) AC; AM; HA; HC > (S0355) 3-Thiophenecarboxylic acid, 2-[(2-chloroacetyl)amino]-(2-thienyl)-, ethyl ester > (S0355) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.3458 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5958 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -0.9167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 1.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 0.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4708 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5958 2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4125 2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 9 1 0 0 0 0 13 10 1 0 0 0 0 14 11 1 0 0 0 0 15 12 1 0 0 0 0 16 13 1 0 0 0 0 3 5 1 0 0 0 0 16 14 1 0 0 0 0 M END > (S0357) S0357 > (S0357) Ethyl 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate > (S0357) 40106-13-6 > (S0357) AC; AM; HC > (S0357) 4H-Cyclohepta[b]thiophene-3-carboxylic acid, 2-amino-5,6,7,8-tetrahydro-, ethyl ester > (S0357) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 0.8375 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 0.8833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 2.3000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 3.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 1.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 3.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 3.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9875 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1375 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 -1.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 2 2 0 0 0 0 6 1 2 0 0 0 0 7 4 1 0 0 0 0 8 5 1 0 0 0 0 9 3 1 0 0 0 0 10 13 1 0 0 0 0 11 9 2 0 0 0 0 12 9 1 0 0 0 0 13 12 2 0 0 0 0 14 11 1 0 0 0 0 15 10 1 0 0 0 0 7 8 2 0 0 0 0 10 14 2 0 0 0 0 M END > (S0359) S0359 > (S0359) N-(4-Hydroxyphenyl)-2-thiophenecarboxamide > (S0359) 98902-53-5 > (S0359) AC; AM; HC > (S0359) 2-Thiophenecarboxamide, N-(4-hydroxyphenyl)- > (S0359) true $$$$ -ISIS- 11270914432D 15 17 0 0 0 0 0 0 0 0999 V2000 2.2375 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -2.3542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -1.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 9 1 0 0 0 0 9 7 2 0 0 0 0 10 6 1 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 14 1 0 0 0 0 4 5 2 0 0 0 0 6 8 2 0 0 0 0 13 15 1 0 0 0 0 M END > (S0361) S0361 > (S0361) 4-Chloro-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidine > (S0361) 40106-58-9 > (S0361) HA; HC; PM > (S0361) 5H-Cyclohepta[4,5]thieno[2,3-d]pyrimidine, 4-chloro-6,7,8,9-tetrahydro- > (S0361) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 2.2875 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 -2.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 -1.3875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.3875 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 -1.7292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6292 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 0.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9375 -2.7875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7375 -0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5375 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6292 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 8 2 0 0 0 0 10 4 2 0 0 0 0 11 6 1 0 0 0 0 12 5 1 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 15 8 1 0 0 0 0 16 9 1 0 0 0 0 7 9 1 0 0 0 0 6 3 2 0 0 0 0 M END > (S0362) S0362 > (S0362) 3-Allyl-5,6-dimethyl-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one > (S0362) 51486-16-9 > (S0362) HC; SH > (S0362) Thieno[2,3-d]pyrimidin-4(1H)-one, 2,3-dihydro-5,6-dimethyl-3-(2-propenyl)-2-thioxo- > (S0362) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 1.1542 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 -0.0667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5250 0.7333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 2.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 0.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 2.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -1.3542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 3.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 8 2 0 0 0 0 12 7 1 0 0 0 0 13 14 1 0 0 0 0 14 8 1 0 0 0 0 15 9 1 0 0 0 0 16 9 2 0 0 0 0 17 12 1 0 0 0 0 18 16 1 0 0 0 0 19 15 2 0 0 0 0 20 18 2 0 0 0 0 4 5 1 0 0 0 0 20 19 1 0 0 0 0 M END > (S0364) S0364 > (S0364) Methyl 2-[(2-chloroacetyl)amino]-4-phenyl-3-thiophenecarboxylate > (S0364) none > (S0364) AC; AM; HA; HC > (S0364) 3-Thiophenecarboxylic acid, 2-[(2-chloroacetyl)amino]-4-phenyl-, methyl ester > (S0364) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 1.8667 0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 -0.8667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 0.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 1.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 -0.0667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 1.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6708 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 2.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 2 0 0 0 0 5 2 2 0 0 0 0 6 4 1 0 0 0 0 7 3 1 0 0 0 0 8 1 1 0 0 0 0 9 3 2 0 0 0 0 10 7 1 0 0 0 0 11 9 1 0 0 0 0 12 8 2 0 0 0 0 13 4 1 0 0 0 0 14 8 1 0 0 0 0 15 10 1 0 0 0 0 16 14 1 0 0 0 0 17 16 1 0 0 0 0 6 5 1 0 0 0 0 10 11 2 0 0 0 0 M END > (S0365) S0365 > (S0365) Ethyl 2-amino-4-(5-methyl-2-furyl)-3-thiophenecarboxylate > (S0365) none > (S0365) AC; AM; HC; FU > (S0365) 3-Thiophenecarboxylic acid, 2-amino-4-(5-methyl-2-furanyl)-, ethyl ester > (S0365) true $$$$ -ISIS- 11270914432D 14 16 0 0 0 0 0 0 0 0999 V2000 3.4000 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -1.5375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -0.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 0.6208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 1.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 9 1 0 0 0 0 9 7 2 0 0 0 0 10 6 1 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 5 4 2 0 0 0 0 6 8 2 0 0 0 0 14 13 1 0 0 0 0 M END > (S0366) S0366 > (S0366) 4-Chloro-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine > (S0366) 40493-18-3 > (S0366) HA; HC; PM > (S0366) [1]Benzothieno[2,3-d]pyrimidine, 4-chloro-5,6,7,8-tetrahydro- > (S0366) true $$$$ -ISIS- 11270914432D 12 13 0 0 0 0 0 0 0 0999 V2000 4.1875 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -2.1500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.2542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 0.1333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 0.5833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 9 1 0 0 0 0 9 7 2 0 0 0 0 10 6 1 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 5 4 2 0 0 0 0 6 8 2 0 0 0 0 M END > (S0367) S0367 > (S0367) 4-Chloro-5,6-dimethylthieno[2,3-d]pyrimidine > (S0367) 108831-68-1 > (S0367) HA; HC; PM > (S0367) Thieno[2,3-d]pyrimidine, 4-chloro-5,6-dimethyl- > (S0367) true $$$$ -ISIS- 11270914432D 14 16 0 0 0 0 0 0 0 0999 V2000 3.4292 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -1.3167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -0.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9375 0.9708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 1.4208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 -1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6875 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 9 1 0 0 0 0 9 7 2 0 0 0 0 10 6 1 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 4 5 2 0 0 0 0 6 8 2 0 0 0 0 14 13 1 0 0 0 0 M END > (S0368) S0368 > (S0368) 5,6,7,8-Tetrahydro[1]benzothieno[2,3-d]pyrimidine-4(3H)-thione > (S0368) 40277-39-2 > (S0368) HC; SH; PM > (S0368) [1]Benzothieno[2,3-d]pyrimidine-4(3H)-thione, 5,6,7,8-tetrahydro- > (S0368) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 1.5500 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 0.4833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 2.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 1.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 2.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 2 1 0 0 0 0 9 6 2 0 0 0 0 10 6 1 0 0 0 0 11 5 1 0 0 0 0 12 7 2 0 0 0 0 13 7 1 0 0 0 0 14 10 1 0 0 0 0 15 13 2 0 0 0 0 16 12 1 0 0 0 0 17 15 1 0 0 0 0 4 5 1 0 0 0 0 17 16 2 0 0 0 0 M END > (S0369) S0369 > (S0369) Methyl 2-amino-5-methyl-4-phenyl-3-thiophenecarboxylate > (S0369) 350988-88-4 > (S0369) AC; AM; HC > (S0369) 3-Thiophenecarboxylic acid, 2-amino-5-methyl-4-phenyl-, methyl ester > (S0369) true $$$$ -ISIS- 11270914432D 13 14 0 0 0 0 0 0 0 0999 V2000 3.2667 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 -2.3000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -1.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 0.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -0.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5875 0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 10 1 0 0 0 0 13 9 1 0 0 0 0 3 5 1 0 0 0 0 11 12 1 0 0 0 0 M END > (S0370) S0370 > (S0370) Methyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate > (S0370) 184174-80-9 > (S0370) AC; AM; HC > (S0370) 4H-Cyclopenta[b]thiophene-3-carboxylic acid, 2-amino-5,6-dihydro-, methyl ester > (S0370) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 3.5042 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -1.6000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -0.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 1.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6500 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 0.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -3.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 8 1 0 0 0 0 11 8 2 0 0 0 0 12 7 1 0 0 0 0 13 4 1 0 0 0 0 14 5 1 0 0 0 0 15 16 1 0 0 0 0 16 10 1 0 0 0 0 17 12 1 0 0 0 0 18 13 1 0 0 0 0 19 14 1 0 0 0 0 20 17 1 0 0 0 0 4 5 2 0 0 0 0 19 18 1 0 0 0 0 M END > (S0371) S0371 > (S0371) Ethyl 2-[(3-chloropropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate > (S0371) 60442-45-7 > (S0371) AC; AM; HA; HC > (S0371) 1-Benzothiophene-3-carboxylic acid, 2-[(3-chloro-1-oxopropyl)amino]-4,5,6,7-tetrahydro-, ethyl ester > (S0371) true $$$$ -ISIS- 11270914432D 25 26 0 0 0 0 0 0 0 0999 V2000 2.1292 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 -0.2125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4625 -0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 0.5875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 2.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 0.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 2.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 0.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 2.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6625 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4875 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1958 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 3.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 8 2 0 0 0 0 10 6 1 0 0 0 0 11 9 1 0 0 0 0 12 16 1 0 0 0 0 13 8 1 0 0 0 0 14 7 2 0 0 0 0 15 10 2 0 0 0 0 16 13 2 0 0 0 0 17 7 1 0 0 0 0 18 11 1 0 0 0 0 19 12 1 0 0 0 0 20 21 1 0 0 0 0 21 10 1 0 0 0 0 22 17 1 0 0 0 0 23 18 1 0 0 0 0 24 19 1 0 0 0 0 25 22 1 0 0 0 0 4 5 1 0 0 0 0 11 12 2 0 0 0 0 M END > (S0372) S0372 > (S0372) Ethyl 2-[(2-chloroacetyl)amino]-4-(3,4-dimethoxyphenyl)-3-thiophenecarboxylate > (S0372) 304863-82-9 > (S0372) AC; AM; HA; HC > (S0372) 3-Thiophenecarboxylic acid, 2-[(2-chloroacetyl)amino]-4-(3,4-dimethoxyphenyl)-, ethyl ester > (S0372) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 1.2750 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 -0.5250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 0.1583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 2.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 1.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 1.5625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7833 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 7 3 0 0 0 0 9 6 1 0 0 0 0 10 9 2 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 13 14 1 0 0 0 0 14 9 1 0 0 0 0 15 11 1 0 0 0 0 16 12 1 0 0 0 0 17 16 1 0 0 0 0 4 5 2 0 0 0 0 17 15 1 0 0 0 0 M END > (S0373) S0373 > (S0373) 2-Chloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide > (S0373) 315684-12-9 > (S0373) AC; AM; HA; HC > (S0373) Acetamide, 2-chloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)- > (S0373) true $$$$ -ISIS- 11270914432D 13 13 0 0 0 0 0 0 0 0999 V2000 0.5917 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 -0.3500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2000 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 1.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 0.2583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 2.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 1.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 9 1 0 0 0 0 13 12 1 0 0 0 0 3 5 1 0 0 0 0 M END > (S0374) S0374 > (S0374) Ethyl 2-amino-4,5-dimethyl-3-thiophenecarboxylate > (S0374) 4815-24-1 > (S0374) AC; AM; HC > (S0374) 3-Thiophenecarboxylic acid, 2-amino-4,5-dimethyl-, ethyl ester > (S0374) true $$$$ -ISIS- 11270914432D 17 19 0 0 0 0 0 0 0 0999 V2000 2.8625 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -2.1917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -2.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 -1.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 0.1208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3125 1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 6 2 0 0 0 0 9 2 1 0 0 0 0 10 8 1 0 0 0 0 11 6 1 0 0 0 0 12 9 1 0 0 0 0 13 9 2 0 0 0 0 14 13 1 0 0 0 0 15 12 2 0 0 0 0 16 14 2 0 0 0 0 17 16 1 0 0 0 0 5 3 1 0 0 0 0 10 7 2 0 0 0 0 16 15 1 0 0 0 0 M END > (S0375) S0375 > (S0375) 5-(4-Methylphenyl)thieno[2,3-d]pyrimidine-4(3H)-thione > (S0375) 307512-34-1 > (S0375) HC; SH; PM > (S0375) Thieno[2,3-d]pyrimidine-4(3H)-thione, 5-(4-methylphenyl)- > (S0375) true $$$$ -ISIS- 11270914432D 12 13 0 0 0 0 0 0 0 0999 V2000 2.9167 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -1.1292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6375 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -1.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -0.0417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 1.2083 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 9 1 0 0 0 0 9 7 2 0 0 0 0 10 6 1 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 5 4 2 0 0 0 0 6 8 2 0 0 0 0 M END > (S0376) S0376 > (S0376) 5,6-Dimethylthieno[2,3-d]pyrimidine-4(3H)-thione > (S0376) 307512-33-0 > (S0376) HC; SH; PM > (S0376) Thieno[2,3-d]pyrimidine-4(3H)-thione, 5,6-dimethyl- > (S0376) true $$$$ -ISIS- 11270914432D 18 20 0 0 0 0 0 0 0 0999 V2000 2.9250 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 -1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -2.2042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 -2.3542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -1.1125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 0.1333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 2.2833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 10 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 6 1 0 0 0 0 12 9 2 0 0 0 0 13 9 1 0 0 0 0 14 16 1 0 0 0 0 15 4 1 0 0 0 0 16 13 2 0 0 0 0 17 12 1 0 0 0 0 18 14 1 0 0 0 0 4 3 2 0 0 0 0 8 6 2 0 0 0 0 14 17 2 0 0 0 0 M END > (S0377) S0377 > (S0377) 5-(4-Chlorophenyl)-6-methylthieno[2,3-d]pyrimidine-4(3H)-thione > (S0377) 500198-74-3 > (S0377) HA; HC; SH; PM > (S0377) Thieno[2,3-d]pyrimidine-4(3H)-thione, 5-(4-chlorophenyl)-6-methyl- > (S0377) true $$$$ -ISIS- 11270914432D 23 26 0 0 0 0 0 0 0 0999 V2000 0.3042 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 0.4083 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.3042 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 -0.8292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4875 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4875 -0.6792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -0.8292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5375 1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4375 2.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 3.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 7 2 0 0 0 0 10 2 1 0 0 0 0 11 6 2 0 0 0 0 12 5 1 0 0 0 0 13 7 1 0 0 0 0 14 10 1 0 0 0 0 15 10 2 0 0 0 0 16 13 2 0 0 0 0 17 13 1 0 0 0 0 18 15 1 0 0 0 0 19 16 1 0 0 0 0 20 17 2 0 0 0 0 21 14 2 0 0 0 0 22 18 2 0 0 0 0 23 20 1 0 0 0 0 8 9 1 0 0 0 0 5 4 2 0 0 0 0 23 19 2 0 0 0 0 22 21 1 0 0 0 0 M END > (S0378) S0378 > (S0378) 3,5-Diphenyl-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one > (S0378) 142465-09-6 > (S0378) HC; SH > (S0378) Thieno[2,3-d]pyrimidin-4(1H)-one, 2,3-dihydro-3,5-diphenyl-2-thioxo- > (S0378) true $$$$ -ISIS- 11270914432D 12 13 0 0 0 0 0 0 0 0999 V2000 0.4417 0.7833 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.2667 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 1.5708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 2.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 1.5708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 0.1125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 6 2 0 0 0 0 10 9 1 0 0 0 0 11 8 2 0 0 0 0 12 10 2 0 0 0 0 4 3 1 0 0 0 0 12 11 1 0 0 0 0 M END > (S0381) S0381 > (S0381) 1-phenyl-1H-tetrazole-5-thiol > (S0381) 86-93-1 > (S0381) HC; SH; T > (S0381) 1H-tetrazole, 1-phenyl-5-thiol > (S0381) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 3.5042 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -1.6000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -0.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 1.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6500 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 0.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -2.8875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 8 2 0 0 0 0 11 7 1 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 15 1 0 0 0 0 15 8 1 0 0 0 0 16 11 1 0 0 0 0 17 12 1 0 0 0 0 18 13 1 0 0 0 0 19 16 1 0 0 0 0 5 4 2 0 0 0 0 17 18 1 0 0 0 0 M END > (S0382) S0382 > (S0382) Ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate > (S0382) 60442-41-3 > (S0382) AC; AM; HA; HC > (S0382) 1-Benzothiophene-3-carboxylic acid, 2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-, ethyl ester > (S0382) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 0.6042 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 -0.8792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -0.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 1.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 1.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 1.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9125 1.2083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9250 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 2.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 8 1 0 0 0 0 11 8 2 0 0 0 0 12 7 1 0 0 0 0 13 4 1 0 0 0 0 14 5 1 0 0 0 0 15 16 1 0 0 0 0 16 10 1 0 0 0 0 17 14 1 0 0 0 0 18 12 1 0 0 0 0 5 4 2 0 0 0 0 13 17 1 0 0 0 0 M END > (S0383) S0383 > (S0383) Methyl 2-[(3-chloropropanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate > (S0383) 551910-46-4 > (S0383) AC; AM; HA; HC > (S0383) 4H-Cyclopenta[b]thiophene-3-carboxylic acid, 2-[(3-chloro-1-oxopropyl)amino]-5,6-dihydro-, methyl ester > (S0383) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 2.8042 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 -2.6542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 -1.9917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 0.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 -0.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 -0.5667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 7 3 0 0 0 0 9 6 1 0 0 0 0 10 9 2 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 13 14 1 0 0 0 0 14 9 1 0 0 0 0 15 12 1 0 0 0 0 5 4 2 0 0 0 0 11 15 1 0 0 0 0 M END > (S0384) S0384 > (S0384) 2-Chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide > (S0384) 304685-87-8 > (S0384) AC; AM; HA; HC > (S0384) 2-Chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide > (S0384) true $$$$ -ISIS- 11270914432D 12 13 0 0 0 0 0 0 0 0999 V2000 2.7167 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 0.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 1.4833 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 0.8083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 1.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 4 2 0 0 0 0 7 1 1 0 0 0 0 8 5 2 0 0 0 0 9 6 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 11 1 0 0 0 0 5 4 1 0 0 0 0 10 9 2 0 0 0 0 M END > (S0385) S0385 > (S0385) 6-Methoxy-1,3-benzothiazol-2-ylamine > (S0385) 1747-60-0 > (S0385) AM; HC > (S0385) 2-Benzothiazolamine, 6-methoxy- > (S0385) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 1.1125 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 0.9458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 0.3333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 1.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 2.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -1.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 -1.5917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 3.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 7 3 0 0 0 0 9 6 1 0 0 0 0 10 9 1 0 0 0 0 11 9 2 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 15 1 0 0 0 0 15 10 1 0 0 0 0 16 12 1 0 0 0 0 17 13 1 0 0 0 0 5 4 2 0 0 0 0 16 17 1 0 0 0 0 M END > (S0386) S0386 > (S0386) 3-Chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide > (S0386) 58125-41-0 > (S0386) AC; AM; HA; HC > (S0386) Propanamide, 3-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)- > (S0386) true $$$$ -ISIS- 11270914432D 12 13 0 0 0 0 0 0 0 0999 V2000 2.8042 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 -0.8375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 0.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -1.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 1 1 0 0 0 0 7 6 3 0 0 0 0 8 2 1 0 0 0 0 9 3 1 0 0 0 0 10 5 1 0 0 0 0 11 9 1 0 0 0 0 12 11 1 0 0 0 0 5 4 1 0 0 0 0 10 12 1 0 0 0 0 M END > (S0387) S0387 > (S0387) 2-Amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile > (S0387) 4651-91-6 > (S0387) AC; AM; HC > (S0387) 1-Benzothiophene-3-carbonitrile, 2-amino-4,5,6,7-tetrahydro- > (S0387) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 0.6000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 1.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 1.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 1.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 2 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 6 2 0 0 0 0 11 5 1 0 0 0 0 12 4 2 0 0 0 0 13 3 1 0 0 0 0 14 12 1 0 0 0 0 15 14 1 0 0 0 0 13 14 2 0 0 0 0 11 9 2 0 0 0 0 M END > (S0388) S0388 > (S0388) 4'-Methyl[1,1'-biphenyl]-4-carbaldehyde > (S0388) 36393-42-7 > (S0388) AK; BP > (S0388) [1,1'-Biphenyl]-4-carboxaldehyde, 4'-methyl- > (S0388) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 0.4542 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 1.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 -0.5625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 2 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 4 2 0 0 0 0 12 3 1 0 0 0 0 13 6 2 0 0 0 0 14 5 1 0 0 0 0 15 9 1 0 0 0 0 12 9 2 0 0 0 0 14 10 2 0 0 0 0 M END > (S0389) S0389 > (S0389) 4'-Chloro[1,1'-biphenyl]-4-carbaldehyde > (S0389) 80565-30-6 > (S0389) AK; HA; BP > (S0389) [1,1'-Biphenyl]-4-carboxaldehyde, 4'-chloro- > (S0389) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 0.3250 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 1.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8125 -0.5625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 2 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 4 2 0 0 0 0 12 3 1 0 0 0 0 13 6 2 0 0 0 0 14 5 1 0 0 0 0 15 9 1 0 0 0 0 12 9 2 0 0 0 0 14 10 2 0 0 0 0 M END > (S0390) S0390 > (S0390) 4'-Fluoro[1,1'-biphenyl]-4-carbaldehyde > (S0390) 60992-98-5 > (S0390) AK; FL; BP > (S0390) [1,1'-Biphenyl]-4-carboxaldehyde, 4'-fluoro- > (S0390) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 0.9625 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 1.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1875 -0.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8875 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 2 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 6 2 0 0 0 0 12 5 1 0 0 0 0 13 4 2 0 0 0 0 14 3 1 0 0 0 0 15 10 1 0 0 0 0 16 15 1 0 0 0 0 14 10 2 0 0 0 0 12 9 2 0 0 0 0 M END > (S0391) S0391 > (S0391) 4'-Methoxy[1,1'-biphenyl]-4-carbaldehyde > (S0391) 52988-34-8 > (S0391) AK; BP > (S0391) [1,1'-Biphenyl]-4-carboxaldehyde, 4'-methoxy- > (S0391) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 0.4500 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 1.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 1.0833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 -0.5667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 7 1 0 0 0 0 6 1 1 0 0 0 0 7 6 2 0 0 0 0 8 4 2 0 0 0 0 9 4 1 0 0 0 0 10 12 2 0 0 0 0 11 2 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 14 5 1 0 0 0 0 15 9 2 0 0 0 0 16 8 1 0 0 0 0 2 5 2 0 0 0 0 16 13 2 0 0 0 0 M END > (S0392) S0392 > (S0392) 3',4'-Dichloro[1,1'-biphenyl]-4-carbaldehyde > (S0392) 50670-78-5 > (S0392) AK; HA; BP > (S0392) [1,1'-Biphenyl]-4-carboxaldehyde, 3',4'-dichloro- > (S0392) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 0.4417 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 1.8458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 1.0208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 2 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 3 1 0 0 0 0 9 10 1 0 0 0 0 10 5 2 0 0 0 0 11 4 1 0 0 0 0 12 8 1 0 0 0 0 13 1 1 0 0 0 0 14 13 2 0 0 0 0 15 14 1 0 0 0 0 8 15 2 0 0 0 0 11 9 2 0 0 0 0 M END > (S0393) S0393 > (S0393) 3'-Chloro[1,1'-biphenyl]-4-carbaldehyde > (S0393) 400744-49-2 > (S0393) AK; HA; BP > (S0393) [1,1'-Diphenyl]-4-carboxaldehyde, 3'-chloro- > (S0393) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 0.4500 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 2.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 -0.9667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 4 2 0 0 0 0 7 6 1 0 0 0 0 8 2 2 0 0 0 0 9 2 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 15 1 0 0 0 0 13 5 1 0 0 0 0 14 6 1 0 0 0 0 15 9 2 0 0 0 0 16 8 1 0 0 0 0 5 7 2 0 0 0 0 16 12 2 0 0 0 0 M END > (S0394) S0394 > (S0394) 3',5'-Dichloro[1,1'-biphenyl]-4-carbaldehyde > (S0394) 221018-04-8 > (S0394) AK; HA; BP > (S0394) [1,1'-Biphenyl]-4-carboxaldehyde, 3',5'-dichloro- > (S0394) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.4583 1.0125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7375 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 1.8458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1708 0.6083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 1.6083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 1.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 1 1 0 0 0 0 9 5 2 0 0 0 0 10 5 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 2 0 0 0 0 15 9 1 0 0 0 0 16 2 2 0 0 0 0 17 18 2 0 0 0 0 18 16 1 0 0 0 0 17 4 1 0 0 0 0 15 13 2 0 0 0 0 M END > (S0395) S0395 > (S0395) 3'-(Trifluoromethyl)[1,1'-biphenyl]-4-carbaldehyde > (S0395) 100036-64-4 > (S0395) AK; FL; BP > (S0395) [1,1'-Biphenyl]-4-carboxaldehyde, 3'-(trifluoromethyl)- > (S0395) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 0.6042 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1125 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 1.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1125 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 2 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 3 1 0 0 0 0 10 5 2 0 0 0 0 11 4 1 0 0 0 0 12 1 1 0 0 0 0 13 12 2 0 0 0 0 14 13 1 0 0 0 0 15 9 1 0 0 0 0 9 14 2 0 0 0 0 11 8 2 0 0 0 0 M END > (S0396) S0396 > (S0396) 3'-Methyl[1,1'-biphenyl]-4-carbaldehyde > (S0396) 400744-83-4 > (S0396) AK; BP > (S0396) [1,1'-Biphenyl]-4-carboxaldehyde, 3'-methyl- > (S0396) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 0.3417 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 1.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8083 1.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8083 1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 2 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 3 1 0 0 0 0 10 5 2 0 0 0 0 11 4 1 0 0 0 0 12 9 1 0 0 0 0 13 1 1 0 0 0 0 14 13 2 0 0 0 0 15 14 1 0 0 0 0 16 12 1 0 0 0 0 9 15 2 0 0 0 0 11 8 2 0 0 0 0 M END > (S0397) S0397 > (S0397) 3'-Methoxy[1,1'-biphenyl]-4-carbaldehyde > (S0397) 209863-09-2 > (S0397) AK; BP > (S0397) [1,1'-Biphenyl]-4-carboxaldehyde, 3'-methoxy- > (S0397) true $$$$ -ISIS- 11270914432D 13 14 0 0 0 0 0 0 0 0999 V2000 -0.1000 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 0.8000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9958 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 1.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 7 3 1 0 0 0 0 8 3 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 8 1 0 0 0 0 13 7 2 0 0 0 0 5 6 2 0 0 0 0 11 13 1 0 0 0 0 M END > (S0400) S0400 > (S0400) 4-(2-Thienyl)benzaldehyde > (S0400) 107834-03-7 > (S0400) AK; HC > (S0400) Benzaldehyde, 4-(2-thienyl)- > (S0400) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 -0.3000 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0083 2.1583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 -0.2917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 10 1 0 0 0 0 6 3 1 0 0 0 0 7 5 1 0 0 0 0 8 4 2 0 0 0 0 9 4 1 0 0 0 0 10 9 2 0 0 0 0 11 8 1 0 0 0 0 12 1 1 0 0 0 0 13 3 1 0 0 0 0 14 12 2 0 0 0 0 15 14 1 0 0 0 0 13 15 2 0 0 0 0 11 5 2 0 0 0 0 M END > (S0402) S0402 > (S0402) 4-(2-Chlorophenoxy)aniline > (S0402) 56705-85-2 > (S0402) AM; HA; BP > (S0402) Benzenamine, 4-(2-chlorophenoxy)- > (S0402) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.0250 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 1.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -0.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 1.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 9 2 0 0 0 0 6 5 1 0 0 0 0 7 4 1 0 0 0 0 8 4 2 0 0 0 0 9 8 1 0 0 0 0 10 7 2 0 0 0 0 11 3 1 0 0 0 0 12 1 1 0 0 0 0 13 3 1 0 0 0 0 14 11 1 0 0 0 0 15 12 2 0 0 0 0 16 15 1 0 0 0 0 13 16 2 0 0 0 0 10 5 1 0 0 0 0 M END > (S0403) S0403 > (S0403) 4-(2-Methoxyphenoxy)aniline > (S0403) 13066-01-8 > (S0403) AM; BP > (S0403) Benzenamine, 4-(2-methoxyphenoxy)- > (S0403) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 1.6042 2.9125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6125 2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 3.3208 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.9375 3.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 -0.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9375 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 8 1 0 0 0 0 6 2 1 0 0 0 0 7 2 2 0 0 0 0 8 10 2 0 0 0 0 9 6 2 0 0 0 0 10 7 1 0 0 0 0 11 5 1 0 0 0 0 12 11 2 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 13 2 0 0 0 0 16 15 1 0 0 0 0 9 8 1 0 0 0 0 14 16 2 0 0 0 0 M CHG 2 1 1 3 -1 M END > (S0404) S0404 > (S0404) 1-Nitro-4-phenoxybenzene > (S0404) 620-88-2 > (S0404) BP; NT > (S0404) Benzene, 1-nitro-4-phenoxy- > (S0404) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 2.9167 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 2.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 -0.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 -0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0708 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0833 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 7 1 0 0 0 0 5 2 2 0 0 0 0 6 2 1 0 0 0 0 7 9 1 0 0 0 0 8 5 1 0 0 0 0 9 6 2 0 0 0 0 10 4 1 0 0 0 0 11 1 1 0 0 0 0 12 10 1 0 0 0 0 13 10 2 0 0 0 0 14 13 1 0 0 0 0 15 12 2 0 0 0 0 16 14 2 0 0 0 0 8 7 2 0 0 0 0 16 15 1 0 0 0 0 M END > (S0405) S0405 > (S0405) 1-(4-Phenoxyphenyl)-1-ethanone > (S0405) 5031-78-7 > (S0405) AK; BP > (S0405) 1-Ethanone, 1-(4-phenoxyphenyl)- > (S0405) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 1.4667 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 2.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 2.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9125 1.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 3 2 0 0 0 0 7 8 1 0 0 0 0 8 5 2 0 0 0 0 9 4 1 0 0 0 0 10 3 1 0 0 0 0 11 5 1 0 0 0 0 12 9 1 0 0 0 0 13 9 2 0 0 0 0 14 12 2 0 0 0 0 15 13 1 0 0 0 0 16 15 2 0 0 0 0 4 7 2 0 0 0 0 16 14 1 0 0 0 0 M END > (S0409) S0409 > (S0409) 4-Amino[1,1'-biphenyl]-3-carboxylic acid > (S0409) 4445-40-3 > (S0409) AC; AM; BP > (S0409) [1,1'-Biphenyl]-3-carboxylic acid, 4-amino- > (S0409) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 2.2875 0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 2.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 1.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 0.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 -0.3042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5625 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2958 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9833 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 2 2 0 0 0 0 7 5 1 0 0 0 0 8 3 2 0 0 0 0 9 2 1 0 0 0 0 10 3 1 0 0 0 0 11 5 2 0 0 0 0 12 7 1 0 0 0 0 13 12 2 0 0 0 0 14 12 1 0 0 0 0 15 14 2 0 0 0 0 16 13 1 0 0 0 0 17 15 1 0 0 0 0 8 11 1 0 0 0 0 17 16 2 0 0 0 0 M END > (S0410) S0410 > (S0410) 2-Amino-5-phenoxybenzoic acid > (S0410) 22071-39-2 > (S0410) AC; AM; BP > (S0410) Benzoic acid, 2-amino-5-phenoxy- > (S0410) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 2.3000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 1.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 1.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2625 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 0.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 -0.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 2.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9833 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5125 2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0208 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 7 1 0 0 0 0 6 5 1 0 0 0 0 7 4 1 0 0 0 0 8 2 2 0 0 0 0 9 6 2 0 0 0 0 10 3 2 0 0 0 0 11 2 1 0 0 0 0 12 3 1 0 0 0 0 13 7 2 0 0 0 0 14 9 1 0 0 0 0 15 6 1 0 0 0 0 16 9 1 0 0 0 0 17 14 1 0 0 0 0 18 15 2 0 0 0 0 19 18 1 0 0 0 0 10 13 1 0 0 0 0 16 19 2 0 0 0 0 M END > (S0411) S0411 > (S0411) 2-Amino-5-(2-methoxyphenoxy)benzoic acid > (S0411) 885267-99-2 > (S0411) AC; AM; BP > (S0411) Benzoic acid, 2-amino-5-(2-methoxyphenoxy)- > (S0411) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 2.3042 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1625 1.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 2.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 0.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 -0.3667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 2.2333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5875 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9875 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2958 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0208 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 7 1 0 0 0 0 6 5 1 0 0 0 0 7 4 1 0 0 0 0 8 2 2 0 0 0 0 9 6 2 0 0 0 0 10 3 2 0 0 0 0 11 2 1 0 0 0 0 12 3 1 0 0 0 0 13 7 2 0 0 0 0 14 9 1 0 0 0 0 15 6 1 0 0 0 0 16 9 1 0 0 0 0 17 15 2 0 0 0 0 18 17 1 0 0 0 0 10 13 1 0 0 0 0 16 18 2 0 0 0 0 M END > (S0412) S0412 > (S0412) 2-Amino-5-(2-chlorophenoxy)benzoic acid > (S0412) 117297-54-8 > (S0412) AC; AM; HA; BP > (S0412) Benzoic acid, 2-amino-5-(2-chlorophenoxy)- > (S0412) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 2.3042 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 1.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5583 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 2.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 0.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 -0.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9833 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3083 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0208 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 7 1 0 0 0 0 6 5 1 0 0 0 0 7 4 1 0 0 0 0 8 2 2 0 0 0 0 9 6 2 0 0 0 0 10 3 2 0 0 0 0 11 2 1 0 0 0 0 12 3 1 0 0 0 0 13 7 2 0 0 0 0 14 6 1 0 0 0 0 15 9 1 0 0 0 0 16 9 1 0 0 0 0 17 14 2 0 0 0 0 18 17 1 0 0 0 0 10 13 1 0 0 0 0 16 18 2 0 0 0 0 M END > (S0413) S0413 > (S0413) 2-Amino-5-(2-methylphenoxy)benzoic acid > (S0413) 885268-00-8 > (S0413) AC; AM; BP > (S0413) Benzoic acid, 2-amino-5-(2-methylphenoxy)- > (S0413) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 1.3792 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 0.8958 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.5167 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4125 -0.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -1.8917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 3.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 6 2 0 0 0 0 9 7 2 0 0 0 0 10 7 1 0 0 0 0 11 2 1 0 0 0 0 12 4 1 0 0 0 0 13 10 2 0 0 0 0 14 9 1 0 0 0 0 15 13 1 0 0 0 0 16 17 1 0 0 0 0 17 6 1 0 0 0 0 18 15 1 0 0 0 0 3 4 1 0 0 0 0 14 15 2 0 0 0 0 M END > (S0436) S0436 > (S0436) 2-Chloro-1-[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]-1-ethanone > (S0436) 300557-74-8 > (S0436) AK; HA; HC; PY > (S0436) 1-Ethanone, 2-chloro-1-[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]- > (S0436) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 3.0042 -1.4500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6667 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 1.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 -2.2542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 1.0708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7167 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -3.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 6 2 0 0 0 0 9 7 2 0 0 0 0 10 2 1 0 0 0 0 11 4 1 0 0 0 0 12 8 1 0 0 0 0 13 15 1 0 0 0 0 14 6 1 0 0 0 0 15 7 1 0 0 0 0 16 8 1 0 0 0 0 17 14 2 0 0 0 0 18 17 1 0 0 0 0 3 5 1 0 0 0 0 18 16 2 0 0 0 0 M END > (S0439) S0439 > (S0439) 2-Chloro-1-[1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1-ethanone > (S0439) 565170-64-1 > (S0439) AK; FL; HA; HC; PY > (S0439) 1-Ethanone, 2-chloro-1-[1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]- > (S0439) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 1.2792 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5125 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 1.1500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.3167 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 2.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 3.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 -1.8625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 3.4458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 6 2 0 0 0 0 9 7 1 0 0 0 0 10 7 2 0 0 0 0 11 2 1 0 0 0 0 12 14 2 0 0 0 0 13 4 1 0 0 0 0 14 10 1 0 0 0 0 15 9 2 0 0 0 0 16 12 1 0 0 0 0 17 18 1 0 0 0 0 18 6 1 0 0 0 0 4 3 1 0 0 0 0 15 12 1 0 0 0 0 M END > (S0440) S0440 > (S0440) 2-Chloro-1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1-ethanone > (S0440) 571159-05-2 > (S0440) AK; HA; HC; PY > (S0440) 1-Ethanone, 2-chloro-1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]- > (S0440) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 2.4792 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -0.0500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.4000 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 2.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 2.4708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 6 2 0 0 0 0 9 2 1 0 0 0 0 10 4 1 0 0 0 0 11 12 1 0 0 0 0 12 6 1 0 0 0 0 13 7 1 0 0 0 0 14 7 2 0 0 0 0 15 14 1 0 0 0 0 16 13 2 0 0 0 0 17 15 2 0 0 0 0 4 3 1 0 0 0 0 16 17 1 0 0 0 0 M END > (S0443) S0443 > (S0443) 2-Chloro-1-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)-1-ethanone > (S0443) 304685-85-6 > (S0443) AK; HA; HC; PY > (S0443) 1-Ethanone, 2-chloro-1-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)- > (S0443) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 0.9167 1.1875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.2667 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 3.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 3.4458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 8 1 0 0 0 0 10 6 1 0 0 0 0 11 13 1 0 0 0 0 12 7 2 0 0 0 0 13 10 2 0 0 0 0 14 3 1 0 0 0 0 15 4 1 0 0 0 0 16 17 1 0 0 0 0 17 7 1 0 0 0 0 18 9 1 0 0 0 0 19 11 1 0 0 0 0 2 5 1 0 0 0 0 11 9 2 0 0 0 0 M END > (S0444) S0444 > (S0444) 2-Chloro-1-[1-(3,4-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1-ethanone > (S0444) 568559-39-7 > (S0444) AK; HA; HC; PY > (S0444) 1-Ethanone, 2-chloro-1-[1-(3,4-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]- > (S0444) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 1.2667 2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 1.2458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.3417 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 2.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3875 3.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 3.4583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 2.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -1.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 6 2 0 0 0 0 9 7 1 0 0 0 0 10 7 2 0 0 0 0 11 2 1 0 0 0 0 12 4 1 0 0 0 0 13 14 2 0 0 0 0 14 10 1 0 0 0 0 15 9 2 0 0 0 0 16 17 1 0 0 0 0 17 6 1 0 0 0 0 18 13 1 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 4 3 1 0 0 0 0 15 13 1 0 0 0 0 M END > (S0447) S0447 > (S0447) 2-Chloro-1-[1-(4-ethoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1-ethanone > (S0447) 315710-86-2 > (S0447) AK; HA; HC; PY > (S0447) 1-Ethanone, 2-chloro-1-[1-(4-ethoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]- > (S0447) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 2.4667 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -0.5500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.6375 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 1.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -3.2000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 1.4708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 6 2 0 0 0 0 9 7 1 0 0 0 0 10 7 2 0 0 0 0 11 2 1 0 0 0 0 12 14 2 0 0 0 0 13 4 1 0 0 0 0 14 10 1 0 0 0 0 15 9 2 0 0 0 0 16 12 1 0 0 0 0 17 18 1 0 0 0 0 18 6 1 0 0 0 0 4 3 1 0 0 0 0 12 15 1 0 0 0 0 M END > (S0448) S0448 > (S0448) 2-Chloro-1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1-ethanone > (S0448) 304685-89-0 > (S0448) AK; FL; HA; HC; PY > (S0448) 1-Ethanone, 2-chloro-1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]- > (S0448) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 2.4792 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -0.6000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.6667 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 2.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 0.5208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -2.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 6 2 0 0 0 0 8 3 1 0 0 0 0 9 2 1 0 0 0 0 10 5 1 0 0 0 0 11 12 1 0 0 0 0 12 6 1 0 0 0 0 13 14 1 0 0 0 0 14 8 1 0 0 0 0 15 13 1 0 0 0 0 5 3 1 0 0 0 0 M END > (S0449) S0449 > (S0449) 2-Chloro-1-[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1-ethanone > (S0449) 379241-47-1 > (S0449) AK; HA; HC; PY > (S0449) 1-Ethanone, 2-chloro-1-[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]- > (S0449) true $$$$ -ISIS- 11270914432D 19 21 0 0 0 0 0 0 0 0999 V2000 2.0042 1.4625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 3.2458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.6083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 5 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 7 1 0 0 0 0 10 7 2 0 0 0 0 11 8 1 0 0 0 0 12 9 2 0 0 0 0 13 10 1 0 0 0 0 14 13 2 0 0 0 0 15 5 2 0 0 0 0 16 6 2 0 0 0 0 17 14 1 0 0 0 0 18 15 1 0 0 0 0 19 18 2 0 0 0 0 6 4 1 0 0 0 0 14 12 1 0 0 0 0 16 19 1 0 0 0 0 M END > (S0452) S0452 > (S0452) 1-Hydrazino-4-(4-methylphenyl)phthalazine > (S0452) 76972-85-5 > (S0452) AM; HC; PT > (S0452) Phthalazine, 1-hydrazino-4-(4-methylphenyl)- > (S0452) true $$$$ -ISIS- 11270914432D 19 21 0 0 0 0 0 0 0 0999 V2000 2.0292 1.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 2.1458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 3.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 3.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -1.8667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 5 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 7 1 0 0 0 0 10 7 2 0 0 0 0 11 14 2 0 0 0 0 12 8 1 0 0 0 0 13 9 2 0 0 0 0 14 10 1 0 0 0 0 15 11 1 0 0 0 0 16 5 2 0 0 0 0 17 6 2 0 0 0 0 18 16 1 0 0 0 0 19 18 2 0 0 0 0 6 4 1 0 0 0 0 11 13 1 0 0 0 0 17 19 1 0 0 0 0 M END > (S0453) S0453 > (S0453) 1-(4-Fluorophenyl)-4-hydrazinophthalazine > (S0453) 356569-72-7 > (S0453) AM; FL; HC; PT > (S0453) Phthalazine, 1-(4-fluorophenyl)-4-hydrazino- > (S0453) true $$$$ -ISIS- 11270914432D 18 20 0 0 0 0 0 0 0 0999 V2000 2.2125 1.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 1.8333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 3.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 3.4833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 5 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 8 1 0 0 0 0 10 5 2 0 0 0 0 11 6 2 0 0 0 0 12 7 2 0 0 0 0 13 7 1 0 0 0 0 14 10 1 0 0 0 0 15 14 2 0 0 0 0 16 13 2 0 0 0 0 17 12 1 0 0 0 0 18 16 1 0 0 0 0 4 6 1 0 0 0 0 17 18 2 0 0 0 0 11 15 1 0 0 0 0 M END > (S0454) S0454 > (S0454) 1-Hydrazino-4-phenylphthalazine > (S0454) 86427-78-3 > (S0454) AM; HC; PT > (S0454) Phthalazine, 1-hydrazino-4-phenyl- > (S0454) true $$$$ -ISIS- 11270914432D 17 19 0 0 0 0 0 0 0 0999 V2000 2.4792 1.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 2.0458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 3.2708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 5 1 0 0 0 0 7 2 1 0 0 0 0 8 5 1 0 0 0 0 9 4 2 0 0 0 0 10 6 2 0 0 0 0 11 7 1 0 0 0 0 12 7 2 0 0 0 0 13 9 1 0 0 0 0 14 10 1 0 0 0 0 15 12 1 0 0 0 0 16 11 2 0 0 0 0 17 15 2 0 0 0 0 6 4 1 0 0 0 0 14 13 2 0 0 0 0 17 16 1 0 0 0 0 M END > (S0455) S0455 > (S0455) 1-Chloro-4-phenylphthalazine > (S0455) 10132-01-1 > (S0455) HA; HC; PT > (S0455) Phthalazine, 1-chloro-4-phenyl- > (S0455) true $$$$ -ISIS- 11270914432D 18 20 0 0 0 0 0 0 0 0999 V2000 2.2917 1.6958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 2.4583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 3.5875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 2.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 5 1 0 0 0 0 7 2 1 0 0 0 0 8 7 2 0 0 0 0 9 7 1 0 0 0 0 10 5 1 0 0 0 0 11 8 1 0 0 0 0 12 9 2 0 0 0 0 13 12 1 0 0 0 0 14 4 2 0 0 0 0 15 6 2 0 0 0 0 16 13 1 0 0 0 0 17 14 1 0 0 0 0 18 15 1 0 0 0 0 4 6 1 0 0 0 0 17 18 2 0 0 0 0 11 13 2 0 0 0 0 M END > (S0456) S0456 > (S0456) 1-Chloro-4-(4-methylphenyl)phthalazine > (S0456) 76972-35-5 > (S0456) HA; HC; PT > (S0456) Phthalazine, 1-chloro-4-(4-methylphenyl)- > (S0456) true $$$$ -ISIS- 11270914432D 18 20 0 0 0 0 0 0 0 0999 V2000 2.3167 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 2.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 2.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 3.5833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 -1.8500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2208 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2208 2.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 5 1 0 0 0 0 7 2 1 0 0 0 0 8 7 2 0 0 0 0 9 7 1 0 0 0 0 10 5 1 0 0 0 0 11 13 1 0 0 0 0 12 8 1 0 0 0 0 13 9 2 0 0 0 0 14 11 1 0 0 0 0 15 4 2 0 0 0 0 16 6 2 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 4 6 1 0 0 0 0 12 11 2 0 0 0 0 17 18 2 0 0 0 0 M END > (S0457) S0457 > (S0457) 1-Chloro-4-(4-fluorophenyl)phthalazine > (S0457) 155937-28-3 > (S0457) FL; HA; HC; PT > (S0457) Phthalazine, 1-chloro-4-(4-fluorophenyl)- > (S0457) true $$$$ -ISIS- 11270914432D 19 21 0 0 0 0 0 0 0 0999 V2000 1.7542 1.6958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 2.4583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 3.5875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1625 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1625 2.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4125 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 2 0 0 0 0 7 6 1 0 0 0 0 8 5 1 0 0 0 0 9 8 2 0 0 0 0 10 12 2 0 0 0 0 11 5 2 0 0 0 0 12 11 1 0 0 0 0 13 6 1 0 0 0 0 14 4 2 0 0 0 0 15 7 2 0 0 0 0 16 9 1 0 0 0 0 17 10 1 0 0 0 0 18 14 1 0 0 0 0 19 15 1 0 0 0 0 7 4 1 0 0 0 0 19 18 2 0 0 0 0 9 10 1 0 0 0 0 M END > (S0458) S0458 > (S0458) 1-Chloro-4-(3,4-dimethylphenyl)phthalazine > (S0458) 129842-38-2 > (S0458) HA; HC; PT > (S0458) Phthalazine, 1-chloro-4-(3,4-dimethylphenyl)- > (S0458) true $$$$ -ISIS- 11270914432D 17 19 0 0 0 0 0 0 0 0999 V2000 2.2917 1.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 2.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5625 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5625 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 5 1 0 0 0 0 7 2 1 0 0 0 0 8 5 2 0 0 0 0 9 4 2 0 0 0 0 10 6 2 0 0 0 0 11 7 1 0 0 0 0 12 7 2 0 0 0 0 13 9 1 0 0 0 0 14 10 1 0 0 0 0 15 12 1 0 0 0 0 16 11 2 0 0 0 0 17 15 2 0 0 0 0 4 6 1 0 0 0 0 13 14 2 0 0 0 0 17 16 1 0 0 0 0 M END > (S0459) S0459 > (S0459) 4-Phenyl-1(2H)-phthalazinone > (S0459) 5004-45-5 > (S0459) HC > (S0459) 1(2H)-Phthalazinone, 4-phenyl- > (S0459) true $$$$ -ISIS- 11270914432D 10 11 0 0 0 0 0 0 0 0999 V2000 2.1792 -1.0042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.3500 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -1.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -1.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -2.4000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 2 1 0 0 0 0 9 6 2 0 0 0 0 10 9 1 0 0 0 0 3 4 1 0 0 0 0 7 10 2 0 0 0 0 M END > (S0460) S0460 > (S0460) [1,2,4]Triazolo[4,3-a]pyridine-3-thiol > (S0460) 6952-68-7 > (S0460) HC; SH > (S0460) [1,2,4]Triazolo[4,3-a]pyridine-3-thiol > (S0460) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.6583 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 0.4583 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.9292 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 1.2833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2125 1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 2.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 -0.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0875 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0875 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 2.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 -0.7792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 8 1 0 0 0 0 4 3 1 0 0 0 0 5 1 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 10 2 2 0 0 0 0 11 4 2 0 0 0 0 12 7 1 0 0 0 0 13 7 1 0 0 0 0 14 5 1 0 0 0 0 15 6 2 0 0 0 0 16 15 1 0 0 0 0 17 5 1 0 0 0 0 18 15 1 0 0 0 0 19 4 1 0 0 0 0 14 16 2 0 0 0 0 9 3 1 0 0 0 0 M END > (S0474) S0474 > (S0474) 1-[4-(5-Fluoro-2-hydroxybenzoyl)-1-piperidinyl]-1-ethanone > (S0474) 84162-84-5 > (S0474) AK; AM; FL; HC; PD > (S0474) Methanone, (1-acetyl-4-piperidinyl)(5-fluoro-2-hydroxyphenyl)- > (S0474) true $$$$ -ISIS- 11270914432D 17 17 0 0 0 0 0 0 0 0999 V2000 0.1542 1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 2.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 0.6708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 1.5125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2833 1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2833 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 2.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 -0.5667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 -0.9917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 15 1 0 0 0 0 7 2 1 0 0 0 0 8 3 1 0 0 0 0 9 4 2 0 0 0 0 10 9 1 0 0 0 0 11 3 1 0 0 0 0 12 9 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 7 1 0 0 0 0 17 7 1 0 0 0 0 8 10 2 0 0 0 0 6 14 1 0 0 0 0 M END > (S0475) S0475 > (S0475) (5-Fluoro-2-hydroxyphenyl)(4-piperidinyl)methanone hydrochloride > (S0475) 1182284-28-1 > (S0475) AK; AM; FL; HC; PD > (S0475) Methanone, (5-fluoro-2-hydroxyphenyl)4-piperidinyl-, hydrochloride > (S0475) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 2.3417 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 0.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 2.1875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8417 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1292 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 2.7958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1292 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 -1.0625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2958 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 2 2 0 0 0 0 7 1 1 0 0 0 0 8 5 2 0 0 0 0 9 6 1 0 0 0 0 10 7 1 0 0 0 0 11 9 2 0 0 0 0 13 9 1 0 0 0 0 14 7 1 0 0 0 0 15 13 1 0 0 0 0 5 4 1 0 0 0 0 8 11 1 0 0 0 0 M END > (S0476) S0476 > (S0476) 1-(5-Methoxy-1-benzofuran-3-yl)-1-ethanamine hydrochloride > (S0476) 317375-60-3 > (S0476) AM; HC; BF > (S0476) 3-Benzofuranmethanamine, 5-methoxy-alpha-methyl-, hydrochloride > (S0476) true $$$$ -ISIS- 11270914432D 14 14 0 0 0 0 0 0 0 0999 V2000 1.8917 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 0.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 2.1958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3917 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3125 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 2.7958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3125 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 -1.0625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 2 2 0 0 0 0 7 1 1 0 0 0 0 8 5 2 0 0 0 0 9 6 1 0 0 0 0 10 7 1 0 0 0 0 11 9 2 0 0 0 0 13 9 1 0 0 0 0 14 7 1 0 0 0 0 5 4 1 0 0 0 0 8 11 1 0 0 0 0 M END > (S0477) S0477 > (S0477) 3-(1-Aminoethyl)-1-benzofuran-5-ol hydrochloride > (S0477) 1182284-34-9 > (S0477) AM; HC; BF > (S0477) 5-Benzofuranol, 3-(1-aminoethyl)-, hydrochloride > (S0477) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 2.8417 1.9208 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.1167 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 0.6833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6042 2.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 1.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 0.2708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 -0.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 2 0 0 0 0 5 1 2 0 0 0 0 6 3 1 0 0 0 0 7 6 2 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 13 1 0 0 0 0 11 1 1 0 0 0 0 12 7 1 0 0 0 0 13 8 2 0 0 0 0 14 10 1 0 0 0 0 15 14 1 0 0 0 0 12 10 2 0 0 0 0 M END > (S0478) S0478 > (S0478) 1-(4-Methoxyphenyl)-2-(methylsulfonyl)-1-ethanamine > (S0478) 885268-01-9 > (S0478) AM > (S0478) Benzenemethanamine, 4-methoxy-alpha-[(methylsulfonyl)methyl]- > (S0478) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 3.6167 2.4708 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.9042 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 1.2208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7667 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 1.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 -0.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 0.8208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 2.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 1.2208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3750 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0750 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3750 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0750 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7958 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7958 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 6 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 2 1 0 0 0 0 7 12 1 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 7 1 0 0 0 0 11 3 1 0 0 0 0 12 11 2 0 0 0 0 13 6 1 0 0 0 0 14 10 1 0 0 0 0 15 1 1 0 0 0 0 16 5 1 0 0 0 0 17 14 1 0 0 0 0 18 16 1 0 0 0 0 19 17 2 0 0 0 0 20 17 1 0 0 0 0 21 20 2 0 0 0 0 22 19 1 0 0 0 0 23 21 1 0 0 0 0 5 7 2 0 0 0 0 22 23 2 0 0 0 0 M END > (S0479) S0479 > (S0479) 1-[4-(Benzyloxy)-3-methoxyphenyl]-2-(methylsulfonyl)-1-ethanamine > (S0479) 885268-03-1 > (S0479) AM > (S0479) Benzenemethanamine, 3-methoxy-alpha-[(methylsulfonyl)methyl]-4-(phenylmethoxy)- > (S0479) true $$$$ -ISIS- 11270914432D 18 18 0 0 0 0 0 0 0 0999 V2000 3.1875 1.9833 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.4667 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 0.7458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3375 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 2.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 1.1958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 0.3333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 0.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 -0.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 5 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 7 1 2 0 0 0 0 8 1 2 0 0 0 0 9 11 1 0 0 0 0 10 3 1 0 0 0 0 11 10 2 0 0 0 0 12 5 1 0 0 0 0 13 1 1 0 0 0 0 14 6 1 0 0 0 0 15 9 1 0 0 0 0 16 15 1 0 0 0 0 17 14 1 0 0 0 0 18 16 1 0 0 0 0 6 9 2 0 0 0 0 M END > (S0480) S0480 > (S0480) 1-(4-Ethoxy-3-methoxyphenyl)-2-(methylsulfonyl)ethylamine > (S0480) 885268-06-4 > (S0480) AM > (S0480) Benzenemethanamine, 4-ethoxy-3-methoxy-alpha-[(methylsulfonyl)methyl]- > (S0480) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 2.5500 1.9208 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.8292 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2875 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 0.6708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3000 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 2.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7625 1.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 -0.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 0.2708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7208 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7208 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 4 2 0 0 0 0 6 2 1 0 0 0 0 7 13 1 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 3 1 0 0 0 0 11 7 1 0 0 0 0 12 4 1 0 0 0 0 13 12 2 0 0 0 0 14 6 1 0 0 0 0 15 1 1 0 0 0 0 16 10 1 0 0 0 0 17 11 1 0 0 0 0 7 3 2 0 0 0 0 16 17 1 0 0 0 0 M END > (S0481) S0481 > (S0481) 1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(methylsulfonyl)-1-ethanamine > (S0481) 885268-08-6 > (S0481) AM; HC > (S0481) 1,4-Benzodioxin-6-methanamine, 2,3-dihydro-alpha-[(methylsulfonyl)methyl]- > (S0481) true $$$$ -ISIS- 11270914432D 16 16 0 0 0 0 0 0 0 0999 V2000 2.2292 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 0.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 2.1833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7292 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 2.8083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -1.0667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7000 1.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 2.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 3 2 0 0 0 0 7 1 1 0 0 0 0 8 5 2 0 0 0 0 9 6 1 0 0 0 0 10 2 1 0 0 0 0 11 7 1 0 0 0 0 12 9 2 0 0 0 0 14 9 1 0 0 0 0 15 7 1 0 0 0 0 16 14 1 0 0 0 0 5 4 1 0 0 0 0 8 12 1 0 0 0 0 M END > (S0482) S0482 > (S0482) 1-(5-Methoxy-2-methyl-1-benzofuran-3-yl)-1-ethanamine hydrochloride > (S0482) 1182284-36-1 > (S0482) AM; HC; BF > (S0482) 3-Benzofuranmethanamine, 5-methoxy-alpha,2-dimethyl-, hydrochloride > (S0482) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 1.7792 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 0.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 2.1958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2792 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 2.7958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 -1.0625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 2.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 3 2 0 0 0 0 7 1 1 0 0 0 0 8 5 2 0 0 0 0 9 6 1 0 0 0 0 10 2 1 0 0 0 0 11 7 1 0 0 0 0 12 9 2 0 0 0 0 14 9 1 0 0 0 0 15 7 1 0 0 0 0 5 4 1 0 0 0 0 8 12 1 0 0 0 0 M END > (S0483) S0483 > (S0483) 3-(1-Aminoethyl)-2-methyl-1-benzofuran-5-ol hydrochloride > (S0483) 1182284-37-2 > (S0483) AM; HC; BF > (S0483) 5-Benzofuranol, 3-(1-aminoethyl)-2-methyl-, hydrochloride > (S0483) true $$$$ -ISIS- 11270914432D 19 21 0 0 0 0 0 0 0 0999 V2000 -0.2833 2.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5583 1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 2.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 1.2708 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.2792 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5583 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8625 1.6333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2167 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 1.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1125 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9833 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9833 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 -0.8125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 10 1 0 0 0 0 6 5 1 0 0 0 0 7 4 1 0 0 0 0 8 3 1 0 0 0 0 9 2 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 12 6 2 0 0 0 0 13 9 1 0 0 0 0 14 9 1 0 0 0 0 15 7 1 0 0 0 0 16 8 2 0 0 0 0 17 15 2 0 0 0 0 18 16 1 0 0 0 0 19 6 1 0 0 0 0 7 3 2 0 0 0 0 17 16 1 0 0 0 0 11 5 1 0 0 0 0 M END > (S0490) S0490 > (S0490) 1-[4-(5-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-1-ethanone > (S0490) 84163-10-0 > (S0490) AM; FL; HC; PD > (S0490) 1,2-Benzisoxazole, 3-(1-acetyl-4-piperidinyl)-5-fluoro- > (S0490) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 0.3417 2.7833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 2.6958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 1.5083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 1.8458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3708 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 -0.5917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -1.0417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 3 1 0 0 0 0 7 15 1 0 0 0 0 8 2 1 0 0 0 0 9 5 1 0 0 0 0 10 6 2 0 0 0 0 11 9 2 0 0 0 0 12 10 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 8 1 0 0 0 0 17 8 1 0 0 0 0 5 3 2 0 0 0 0 11 10 1 0 0 0 0 7 14 1 0 0 0 0 M END > (S0491) S0491 > (S0491) 5-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole hydrochloride > (S0491) 84163-16-6 > (S0491) AM; FL; HC; PD > (S0491) 1,2-Benzisoxazole, 5-fluoro-3-(4-piperidinyl)-, monohydrochloride > (S0491) true $$$$ -ISIS- 11270914432D 20 22 0 0 0 0 0 0 0 0999 V2000 -0.4583 2.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2875 2.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 1.2833 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.1042 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 1.6333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0417 2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6625 1.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1750 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1750 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 -0.8167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 0.1333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 10 1 0 0 0 0 6 5 1 0 0 0 0 7 4 1 0 0 0 0 8 3 1 0 0 0 0 9 2 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 12 6 2 0 0 0 0 13 9 1 0 0 0 0 14 9 1 0 0 0 0 15 7 1 0 0 0 0 16 8 2 0 0 0 0 17 15 2 0 0 0 0 18 16 1 0 0 0 0 19 6 1 0 0 0 0 20 19 1 0 0 0 0 7 3 2 0 0 0 0 17 16 1 0 0 0 0 11 5 1 0 0 0 0 M END > (S0493) S0493 > (S0493) 2-Chloro-1-[4-(5-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-1-ethanone > (S0493) 885268-10-0 > (S0493) AM; FL; HA; HC; PD > (S0493) 1,2-Benzisoxazole, 3-[1-(2-chloroacetyl)-4-piperidinyl]-5-fluoro- > (S0493) true $$$$ -ISIS- 11270914432D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.5875 2.5583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 1.2708 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.4083 2.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 1.6333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9250 2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6125 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 1.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1125 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2958 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2958 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 -0.8167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -0.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 11 1 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 3 1 0 0 0 0 9 2 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 6 1 0 0 0 0 13 6 2 0 0 0 0 14 9 1 0 0 0 0 15 9 1 0 0 0 0 16 7 1 0 0 0 0 17 8 2 0 0 0 0 18 16 2 0 0 0 0 19 17 1 0 0 0 0 20 21 1 0 0 0 0 21 12 1 0 0 0 0 7 3 2 0 0 0 0 18 17 1 0 0 0 0 10 4 1 0 0 0 0 M END > (S0494) S0494 > (S0494) 3-Chloro-1-[4-(5-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-1-propanone > (S0494) 885268-12-2 > (S0494) AM; FL; HA; HC; PD > (S0494) 1,2-Benzisoxazole, 3-[1-(3-chloro-1-oxopropyl)-4-piperidinyl]-5-fluoro- > (S0494) true $$$$ -ISIS- 11270914432D 23 25 0 0 0 0 0 0 0 0999 V2000 -1.1083 2.7708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 2.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3875 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 1.4833 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.9375 2.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3875 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 1.8333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7417 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 1.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 -1.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8208 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -0.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8208 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 -0.6167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 11 1 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 3 1 0 0 0 0 9 2 1 0 0 0 0 10 20 1 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 13 6 2 0 0 0 0 14 6 1 0 0 0 0 15 10 2 0 0 0 0 16 9 1 0 0 0 0 17 9 1 0 0 0 0 18 7 1 0 0 0 0 19 8 2 0 0 0 0 20 14 1 0 0 0 0 21 10 1 0 0 0 0 22 18 2 0 0 0 0 23 19 1 0 0 0 0 7 3 2 0 0 0 0 22 19 1 0 0 0 0 4 12 1 0 0 0 0 M END > (S0495) S0495 > (S0495) 4-[4-(5-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-4-oxobutanoic acid > (S0495) 885268-14-4 > (S0495) AC; AM; FL; HA; HC; PD > (S0495) 1-Piperidinebutanoic acid, 4-(5-fluoro-1,2-benzisoxazol-3-yl)-gamma-oxo- > (S0495) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 2.6000 1.9000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.1542 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -0.5667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8667 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 1.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 2.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 2.3333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -1.1167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -1.3167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.1167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 0.4500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 5 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 14 2 0 0 0 0 7 1 2 0 0 0 0 8 1 2 0 0 0 0 9 1 1 0 0 0 0 10 4 2 0 0 0 0 11 3 1 0 0 0 0 12 3 1 0 0 0 0 13 3 1 0 0 0 0 14 10 1 0 0 0 0 15 6 1 0 0 0 0 6 2 1 0 0 0 0 M END > (S0501) S0501 > (S0501) 4-Chloro-3-(trifluoromethyl)benzenesulfonyl chloride > (S0501) 32333-53-2 > (S0501) FL; HA; SC > (S0501) Benzenesulfonyl chloride, 4-chloro-3-(trifluoromethyl)- > (S0501) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 2.7500 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 1.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 2.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -0.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 2.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 1 2 0 0 0 0 6 4 1 0 0 0 0 7 3 2 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 11 6 2 0 0 0 0 12 3 1 0 0 0 0 13 5 1 0 0 0 0 14 10 2 0 0 0 0 15 11 1 0 0 0 0 16 15 2 0 0 0 0 17 16 1 0 0 0 0 8 4 1 0 0 0 0 14 16 1 0 0 0 0 M END > (S0505) S0505 > (S0505) 4-Amino-4'-methyl-1,1'-biphenyl-3-carboxylic acid > (S0505) 192323-70-9 > (S0505) AC; AM; BP > (S0505) [1,1'-Biphenyl]-3-carboxylic acid, 4-amino-4'-methyl- > (S0505) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 2.5750 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 -0.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 2.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6958 -0.5792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 1 2 0 0 0 0 6 4 1 0 0 0 0 7 3 2 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 11 6 2 0 0 0 0 12 3 1 0 0 0 0 13 5 1 0 0 0 0 14 16 2 0 0 0 0 15 10 2 0 0 0 0 16 11 1 0 0 0 0 17 14 1 0 0 0 0 8 4 1 0 0 0 0 15 14 1 0 0 0 0 M END > (S0508) S0508 > (S0508) 4-Amino-4'-chloro-1,1'-biphenyl-3-carboxylic acid > (S0508) 885268-18-8 > (S0508) AC; AM; HA; BP > (S0508) [1,1'-Biphenyl]-3-carboxylic acid, 4-amino-4'-chloro- > (S0508) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 3.1750 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 1.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 2.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8083 -0.9875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 9 2 0 0 0 0 4 3 1 0 0 0 0 5 1 2 0 0 0 0 6 2 1 0 0 0 0 7 2 2 0 0 0 0 8 6 2 0 0 0 0 9 7 1 0 0 0 0 10 4 1 0 0 0 0 11 4 2 0 0 0 0 12 1 1 0 0 0 0 13 14 2 0 0 0 0 14 11 1 0 0 0 0 15 10 2 0 0 0 0 16 13 1 0 0 0 0 8 3 1 0 0 0 0 15 13 1 0 0 0 0 M END > (S0509) S0509 > (S0509) 4'-Fluoro-1,1'-biphenyl-4-carboxylic acid > (S0509) 5731-10-2 > (S0509) AC; FL; BP > (S0509) [1,1'-Biphenyl]-4-carboxylic acid, 4'-fluoro- > (S0509) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 2.4750 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 1.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 -0.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 2.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8083 -0.5792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 1 2 0 0 0 0 6 4 1 0 0 0 0 7 3 2 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 11 6 2 0 0 0 0 12 3 1 0 0 0 0 13 5 1 0 0 0 0 14 16 2 0 0 0 0 15 10 2 0 0 0 0 16 11 1 0 0 0 0 17 14 1 0 0 0 0 8 4 1 0 0 0 0 15 14 1 0 0 0 0 M END > (S0512) S0512 > (S0512) 4-Amino-4'-fluoro-1,1'-biphenyl-3-carboxylic acid > (S0512) 885268-20-2 > (S0512) AC; AM; FL; BP > (S0512) [1,1'-Biphenyl]-3-carboxylic acid, 4-amino-4'-fluoro- > (S0512) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 3.8000 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 1.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 2.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 -0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1708 -0.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8833 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 9 2 0 0 0 0 4 3 1 0 0 0 0 5 1 2 0 0 0 0 6 2 1 0 0 0 0 7 2 2 0 0 0 0 8 6 2 0 0 0 0 9 7 1 0 0 0 0 10 4 1 0 0 0 0 11 4 2 0 0 0 0 12 1 1 0 0 0 0 13 14 2 0 0 0 0 14 11 1 0 0 0 0 15 10 2 0 0 0 0 16 13 1 0 0 0 0 17 16 1 0 0 0 0 8 3 1 0 0 0 0 15 13 1 0 0 0 0 M END > (S0513) S0513 > (S0513) 4'-Methoxy-1,1'-biphenyl-4-carboxylic acid > (S0513) 725-14-4 > (S0513) AC; BP > (S0513) [1,1'-Biphenyl]-4-carboxylic acid, 4'-methoxy- > (S0513) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 3.1042 0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8125 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 0.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -0.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6625 2.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4583 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4583 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1708 -0.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8875 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 1 2 0 0 0 0 6 4 1 0 0 0 0 7 3 2 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 11 6 2 0 0 0 0 12 3 1 0 0 0 0 13 5 1 0 0 0 0 14 16 2 0 0 0 0 15 10 2 0 0 0 0 16 11 1 0 0 0 0 17 14 1 0 0 0 0 18 17 1 0 0 0 0 8 4 1 0 0 0 0 15 14 1 0 0 0 0 M END > (S0516) S0516 > (S0516) 4-Amino-4'-methoxy-1,1'-biphenyl-3-carboxylic acid > (S0516) 861389-72-2 > (S0516) AC; AM; BP > (S0516) [1,1'-Biphenyl]-3-carboxylic acid, 4-amino-4'-methoxy- > (S0516) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 3.2875 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 -0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 0.6458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 2.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 -0.9875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 4 2 2 0 0 0 0 5 1 1 0 0 0 0 6 14 2 0 0 0 0 7 12 1 0 0 0 0 8 1 2 0 0 0 0 9 2 1 0 0 0 0 10 5 1 0 0 0 0 11 5 2 0 0 0 0 12 9 2 0 0 0 0 13 10 2 0 0 0 0 14 11 1 0 0 0 0 15 3 1 0 0 0 0 16 1 1 0 0 0 0 17 7 1 0 0 0 0 13 6 1 0 0 0 0 3 7 2 0 0 0 0 M END > (S0517) S0517 > (S0517) 3',4'-Dichloro-1,1'-biphenyl-4-carboxylic acid > (S0517) 7111-64-0 > (S0517) AC; HA; BP > (S0517) [1,1'-Biphenyl]-4-carboxylic acid, 3',4'-dichloro- > (S0517) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 2.5792 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 1.0500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 -0.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 2.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 -0.5792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 4 1 0 0 0 0 6 8 1 0 0 0 0 7 1 2 0 0 0 0 8 5 2 0 0 0 0 9 14 1 0 0 0 0 10 3 2 0 0 0 0 11 13 2 0 0 0 0 12 5 1 0 0 0 0 13 7 1 0 0 0 0 14 12 2 0 0 0 0 15 6 1 0 0 0 0 16 3 1 0 0 0 0 17 7 1 0 0 0 0 18 9 1 0 0 0 0 11 4 1 0 0 0 0 6 9 2 0 0 0 0 M END > (S0521) S0521 > (S0521) 4-Amino-3',4'-dichloro-1,1'-biphenyl-3-carboxylic acid > (S0521) 885268-22-4 > (S0521) BP > (S0521) [1,1'-Biphenyl]-3-carboxylic acid, 4-amino-3',4'-dichloro- > (S0521) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 3.2667 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 1.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 2.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 0.5750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 10 2 0 0 0 0 5 2 2 0 0 0 0 6 1 2 0 0 0 0 7 3 1 0 0 0 0 8 3 2 0 0 0 0 9 7 2 0 0 0 0 10 8 1 0 0 0 0 11 5 1 0 0 0 0 12 1 1 0 0 0 0 13 11 1 0 0 0 0 14 2 1 0 0 0 0 15 14 2 0 0 0 0 16 15 1 0 0 0 0 9 4 1 0 0 0 0 11 16 2 0 0 0 0 M END > (S0522) S0522 > (S0522) 3'-Chloro-1,1'-biphenyl-4-carboxylic acid > (S0522) 5728-43-8 > (S0522) AC; HA; BP > (S0522) [1,1'-Biphenyl]-4-carboxylic acid, 3'-chloro- > (S0522) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 2.5750 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 1.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 -0.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 2.2458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6958 0.9958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 1 2 0 0 0 0 6 4 1 0 0 0 0 7 3 2 0 0 0 0 8 6 2 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 11 3 1 0 0 0 0 12 5 1 0 0 0 0 13 8 1 0 0 0 0 14 13 1 0 0 0 0 15 6 1 0 0 0 0 16 15 2 0 0 0 0 17 16 1 0 0 0 0 9 4 1 0 0 0 0 13 17 2 0 0 0 0 M END > (S0525) S0525 > (S0525) 4-Amino-3'-chloro-1,1'-biphenyl-3-carboxylic acid > (S0525) 885268-24-6 > (S0525) HA; BP > (S0525) [1,1'-Biphenyl]-3-carboxylic acid, 4-amino-3'-chloro- > (S0525) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 2.5792 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 2.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 0.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 2.7333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 1.4833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 -0.9917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 2 2 0 0 0 0 6 1 2 0 0 0 0 7 4 2 0 0 0 0 8 4 1 0 0 0 0 9 7 1 0 0 0 0 10 8 2 0 0 0 0 11 10 1 0 0 0 0 12 3 2 0 0 0 0 13 14 2 0 0 0 0 14 6 1 0 0 0 0 15 3 1 0 0 0 0 16 6 1 0 0 0 0 17 9 1 0 0 0 0 18 10 1 0 0 0 0 13 5 1 0 0 0 0 9 11 2 0 0 0 0 M END > (S0529) S0529 > (S0529) 4-Amino-3',5'-dichloro-1,1'-biphenyl-3-carboxylic acid > (S0529) 885268-26-8 > (S0529) AC; AM; HA; BP > (S0529) [1,1'-Biphenyl]-3-carboxylic acid, 4-amino-3',5'-dichloro- > (S0529) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.4458 0.5750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7250 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 1.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 1.4083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1708 0.1625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 1.1625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 2.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 6 1 0 0 0 0 4 2 1 0 0 0 0 5 4 2 0 0 0 0 6 13 2 0 0 0 0 7 5 1 0 0 0 0 8 3 2 0 0 0 0 9 1 1 0 0 0 0 10 1 1 0 0 0 0 11 1 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 7 1 0 0 0 0 15 7 2 0 0 0 0 16 3 1 0 0 0 0 17 2 2 0 0 0 0 18 19 2 0 0 0 0 19 17 1 0 0 0 0 18 5 1 0 0 0 0 12 6 1 0 0 0 0 M END > (S0530) S0530 > (S0530) 3'-(Trifluoromethyl)-1,1'-biphenyl-4-carboxylic acid > (S0530) 195457-70-6 > (S0530) AC; FL; BP > (S0530) [1,1'-Biphenyl]-4-carboxylic acid, 3'-(trifluoromethyl)- > (S0530) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 2.8250 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 0.9958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1042 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 1.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1708 0.5750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 1.5750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 1.8208 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -0.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 2.2458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 3 2 0 0 0 0 6 8 1 0 0 0 0 7 1 2 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 10 4 2 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 13 2 1 0 0 0 0 14 2 1 0 0 0 0 15 2 1 0 0 0 0 16 4 1 0 0 0 0 17 7 1 0 0 0 0 18 20 1 0 0 0 0 19 9 1 0 0 0 0 20 19 2 0 0 0 0 11 5 1 0 0 0 0 18 6 2 0 0 0 0 M END > (S0533) S0533 > (S0533) 4-Amino-3'-(trifluoromethyl)-1,1'-biphenyl-3-carboxylic acid > (S0533) 885268-28-0 > (S0533) AC; AM; FL; BP > (S0533) [1,1'-Biphenyl]-3-carboxylic acid, 4-amino-3'-(trifluoromethyl)- > (S0533) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 3.4542 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 1.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 2.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 10 2 0 0 0 0 5 1 2 0 0 0 0 6 2 2 0 0 0 0 7 3 1 0 0 0 0 8 3 2 0 0 0 0 9 7 2 0 0 0 0 10 8 1 0 0 0 0 11 1 1 0 0 0 0 12 6 1 0 0 0 0 13 2 1 0 0 0 0 14 13 2 0 0 0 0 15 14 1 0 0 0 0 16 12 1 0 0 0 0 9 4 1 0 0 0 0 12 15 2 0 0 0 0 M END > (S0534) S0534 > (S0534) 3'-Methyl-1,1'-biphenyl-4-carboxylic acid > (S0534) 5278-33-6 > (S0534) AC; BP > (S0534) [1,1'-Biphenyl]-4-carboxylic acid, 3'-methyl- > (S0534) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 2.7542 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 1.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -0.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 2.2458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 1 2 0 0 0 0 6 4 1 0 0 0 0 7 3 2 0 0 0 0 8 6 2 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 11 3 1 0 0 0 0 12 5 1 0 0 0 0 13 8 1 0 0 0 0 14 6 1 0 0 0 0 15 14 2 0 0 0 0 16 15 1 0 0 0 0 17 13 1 0 0 0 0 9 4 1 0 0 0 0 13 16 2 0 0 0 0 M END > (S0537) S0537 > (S0537) 4-Amino-3'-methyl-1,1'-biphenyl-3-carboxylic acid > (S0537) 885268-30-4 > (S0537) AC; AM; BP > (S0537) [1,1'-Biphenyl]-3-carboxylic acid, 4-amino-3'-methyl- > (S0537) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 3.1792 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 1.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 2.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7958 0.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7958 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 10 2 0 0 0 0 5 2 2 0 0 0 0 6 1 2 0 0 0 0 7 3 1 0 0 0 0 8 3 2 0 0 0 0 9 7 2 0 0 0 0 10 8 1 0 0 0 0 11 1 1 0 0 0 0 12 5 1 0 0 0 0 13 12 1 0 0 0 0 14 2 1 0 0 0 0 15 14 2 0 0 0 0 16 15 1 0 0 0 0 17 13 1 0 0 0 0 9 4 1 0 0 0 0 12 16 2 0 0 0 0 M END > (S0538) S0538 > (S0538) 3'-Methoxy-1,1'-biphenyl-4-carboxylic acid > (S0538) 5783-36-8 > (S0538) AC; BP > (S0538) [1,1'-Biphenyl]-4-carboxylic acid, 3'-methoxy- > (S0538) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 2.4667 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 1.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 -0.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 2.2458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7958 0.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7958 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 1 2 0 0 0 0 6 4 1 0 0 0 0 7 3 2 0 0 0 0 8 6 2 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 11 3 1 0 0 0 0 12 5 1 0 0 0 0 13 8 1 0 0 0 0 14 13 1 0 0 0 0 15 6 1 0 0 0 0 16 15 2 0 0 0 0 17 16 1 0 0 0 0 18 14 1 0 0 0 0 9 4 1 0 0 0 0 13 17 2 0 0 0 0 M END > (S0539) S0539 > (S0539) 4-Amino-3'-methoxy-1,1'-biphenyl-3-carboxylic acid > (S0539) 438190-81-9 > (S0539) AC; AM; BP > (S0539) [1,1'-Biphenyl]-3-carboxylic acid, 4-amino-3'-methoxy- > (S0539) true $$$$ -ISIS- 11270914432D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.0750 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8375 0.3750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 1.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 2.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 11 1 0 0 0 0 6 1 2 0 0 0 0 7 3 1 0 0 0 0 8 2 2 0 0 0 0 9 6 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 4 2 0 0 0 0 13 4 1 0 0 0 0 14 2 1 0 0 0 0 7 9 2 0 0 0 0 10 5 2 0 0 0 0 M END > (S0541) S0541 > (S0541) 4-Thien-2-ylbenzoic acid > (S0541) 29886-62-2 > (S0541) AC; HC > (S0541) Benzoic acid, 4-(2-thienyl)- > (S0541) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 2.0417 0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0875 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8375 0.6958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 0.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 -0.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 2.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 2 2 0 0 0 0 6 4 1 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 6 1 0 0 0 0 10 3 2 0 0 0 0 11 13 2 0 0 0 0 12 8 1 0 0 0 0 13 7 1 0 0 0 0 14 3 1 0 0 0 0 15 7 1 0 0 0 0 5 11 1 0 0 0 0 9 12 2 0 0 0 0 M END > (S0544) S0544 > (S0544) 2-Amino-5-thien-2-ylbenzoic acid > (S0544) 885268-32-6 > (S0544) AC; AM; HC > (S0544) Benzoic acid, 2-amino-5-(2-thienyl)- > (S0544) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 2.0542 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 -0.4542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8375 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 0.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 -0.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 2.1958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 2 2 0 0 0 0 6 1 2 0 0 0 0 7 8 1 0 0 0 0 8 4 2 0 0 0 0 9 4 1 0 0 0 0 10 9 2 0 0 0 0 11 3 2 0 0 0 0 12 13 2 0 0 0 0 13 6 1 0 0 0 0 14 3 1 0 0 0 0 15 6 1 0 0 0 0 12 5 1 0 0 0 0 7 10 1 0 0 0 0 M END > (S0548) S0548 > (S0548) 2-Amino-5-thien-3-ylbenzoic acid > (S0548) 885268-34-8 > (S0548) AC; AM; HC > (S0548) Benzoic acid, 2-amino-5-(3-thienyl)- > (S0548) true $$$$ -ISIS- 11270914432D 17 17 0 0 0 0 0 0 0 0999 V2000 1.4917 -0.3750 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.4917 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 -0.3667 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4917 -1.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 -0.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 2.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 -0.3917 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -0.6500 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 7 1 0 0 0 0 7 5 1 0 0 0 0 8 1 1 0 0 0 0 9 1 2 0 0 0 0 10 1 2 0 0 0 0 11 6 2 0 0 0 0 12 4 2 0 0 0 0 13 5 2 0 0 0 0 14 7 2 0 0 0 0 16 17 2 0 0 0 0 17 13 1 0 0 0 0 6 4 1 0 0 0 0 16 14 1 0 0 0 0 M CHG 2 8 -1 15 1 M END > (S0550) S0550 > (S0550) Sodium 3,4-dioxo-3,4-dihydronaphthalene-1-sulfonate > (S0550) 521-24-4 > (S0550) MI > (S0550) 1,2-Naphthoquinone-4-sulfonic acid, sodium salt > (S0550) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 3.2667 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 1.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 2.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 -0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 -0.9875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 9 2 0 0 0 0 4 3 1 0 0 0 0 5 1 2 0 0 0 0 6 2 1 0 0 0 0 7 2 2 0 0 0 0 8 6 2 0 0 0 0 9 7 1 0 0 0 0 10 4 1 0 0 0 0 11 4 2 0 0 0 0 12 1 1 0 0 0 0 13 14 2 0 0 0 0 14 11 1 0 0 0 0 15 10 2 0 0 0 0 16 13 1 0 0 0 0 8 3 1 0 0 0 0 15 13 1 0 0 0 0 M END > (S0552) S0552 > (S0552) 4'-Chloro-1,1'-biphenyl-4-carboxylic acid > (S0552) 5748-41-4 > (S0552) AC; HA; BP > (S0552) [1,1'-Biphenyl]-4-carboxylic acid, 4'-chloro- > (S0552) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 0.8667 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 -2.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0667 -1.5375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0792 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 0.4833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 -2.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2875 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 8 2 0 0 0 0 8 6 1 0 0 0 0 9 8 1 0 0 0 0 10 4 1 0 0 0 0 11 4 1 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 5 1 0 0 0 0 15 5 1 0 0 0 0 7 2 1 0 0 0 0 M END > (S0553) S0553 > (S0553) 3,5-Di-tert-butylaniline > (S0553) 2380-36-1 > (S0553) AM > (S0553) Benzenamine, 3,5-bis(1,1-dimethylethyl)- > (S0553) true $$$$ -ISIS- 11270914432D 12 13 0 0 0 0 0 0 0 0999 V2000 3.6000