-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 $$$$ -ISIS- 11270914432D 11 12 0 0 0 0 0 0 0 0999 V2000 1.7750 0.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 1.5583 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1458 0.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 3 2 0 0 0 0 6 3 1 0 0 0 0 7 5 1 0 0 0 0 8 6 2 0 0 0 0 9 8 1 0 0 0 0 10 8 1 0 0 0 0 11 4 1 0 0 0 0 2 5 1 0 0 0 0 7 9 2 0 0 0 0 M END > (S0112) S0112 > (S0112) 2-Methyl-1,3-benzothiazol-5-ol > (S0112) 68867-14-1 > (S0112) HC; DY > (S0112) 2-Methylbenzothiazol-5-ol; 2-Methyl-5-hydroxybenzothiazole; 5-Hydroxy-2-methylbenzothiazole: 2-Methyl-1,3-benzothiazol-5-ol > (S0112) true $$$$ -ISIS- 11270914432D 12 13 0 0 0 0 0 0 0 0999 V2000 2.2167 0.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 1.4583 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 1.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 2 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 9 1 0 0 0 0 9 7 2 0 0 0 0 10 3 1 0 0 0 0 11 8 1 0 0 0 0 12 11 1 0 0 0 0 2 4 1 0 0 0 0 6 8 2 0 0 0 0 M END > (S0113) S0113 > (S0113) 6-Methoxy-2-methyl-1,3-benzothiazole > (S0113) 2941-72-2 > (S0113) HC; DY > (S0113) 2-Methyl-6-methoxybenzothiazole; 6-Methoxy-2-methylbenzothiazole > (S0113) true $$$$ -ISIS- 11270914432D 12 13 0 0 0 0 0 0 0 0999 V2000 1.6042 0.6833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 2.0250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6083 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6083 1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3250 0.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3250 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 3 2 0 0 0 0 6 3 1 0 0 0 0 7 5 1 0 0 0 0 8 6 2 0 0 0 0 9 8 1 0 0 0 0 10 4 1 0 0 0 0 11 8 1 0 0 0 0 12 11 1 0 0 0 0 2 5 1 0 0 0 0 7 9 2 0 0 0 0 M END > (S0114) S0114 > (S0114) 5-Methoxy-2-methyl-1,3-benzothiazole > (S0114) 2941-69-7 > (S0114) HC; DY > (S0114) 5-Methoxy-2-methylbenzothiazole > (S0114) true $$$$ -ISIS- 11270914432D 23 26 0 0 0 0 0 0 0 0999 V2000 0.6792 0.6083 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.1625 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 3.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5250 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5250 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 3 1 0 0 0 0 9 8 2 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 13 6 2 0 0 0 0 14 7 2 0 0 0 0 15 7 1 0 0 0 0 16 10 2 0 0 0 0 17 16 1 0 0 0 0 18 15 2 0 0 0 0 19 12 2 0 0 0 0 20 13 1 0 0 0 0 21 14 1 0 0 0 0 22 20 2 0 0 0 0 23 18 1 0 0 0 0 3 5 1 0 0 0 0 22 19 1 0 0 0 0 11 17 2 0 0 0 0 21 23 2 0 0 0 0 M END > (S0119) S0119 > (S0119) 1,2-Diphenyl-1H-indole-3-carbaldehyde > (S0119) 29329-99-5 > (S0119) AK; HC; IN > (S0119) 3-Formyl-1,2-diphenylindole > (S0119) true $$$$ -ISIS- 11270914432D 21 24 0 0 0 0 0 0 0 0999 V2000 5.6250 -4.0667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1167 -4.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -3.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 -5.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -3.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -4.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -5.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7042 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1250 -3.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8375 -6.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5125 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4417 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 -4.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 -5.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9875 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0625 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 4 1 0 0 0 0 11 3 2 0 0 0 0 12 5 2 0 0 0 0 13 7 2 0 0 0 0 14 9 2 0 0 0 0 15 10 2 0 0 0 0 16 10 1 0 0 0 0 17 13 1 0 0 0 0 18 17 2 0 0 0 0 19 16 2 0 0 0 0 20 15 1 0 0 0 0 21 19 1 0 0 0 0 9 5 1 0 0 0 0 4 8 2 0 0 0 0 14 18 1 0 0 0 0 20 21 2 0 0 0 0 M END > (S0205) S0205 > (S0205) 4'-Phenyl-spiro[2-benzofuran-1(3H),2'(3'H)- furan]-2',3-dione > (S0205) 38183-12-9 > (S0205) 154-155 ?C (ref. 1) > (S0205) HC; DY > (S0205) Fluram; Fluorescamine; 4-Phenylspiro[furan-2(3H),1'-phthalan]-3,3'-dione; Spiro[furan-2(3H),1'(3'H)-isobenzofuran]-3,3'-dione, 4-phenyl- (9CI); Ro 20-7234 > (S0205) true $$$$ -ISIS- 11270914432D 16 18 0 0 0 0 0 0 0 0999 V2000 1.7917 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 0.1833 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.3625 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 2.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 5 2 0 0 0 0 8 5 1 0 0 0 0 9 8 2 0 0 0 0 10 3 1 0 0 0 0 11 1 1 0 0 0 0 12 4 1 0 0 0 0 13 6 1 0 0 0 0 14 15 1 0 0 0 0 15 11 1 0 0 0 0 16 13 1 0 0 0 0 14 6 1 0 0 0 0 7 4 1 0 0 0 0 16 12 1 0 0 0 0 M END > (S0229) S0229 > (S0229) 8-Hydroxy-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinoline-9-carbaldehyde > (S0229) 63149-33-7 > (S0229) 70-72 ?C (ref. 2) > (S0229) AK; HC; DY > (S0229) 9-Formyl-8-hydroxyjulolidine > (S0229) true $$$$ -ISIS- 11270914432D 11 12 0 0 0 0 0 0 0 0999 V2000 1.7792 0.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 1.4708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9875 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9875 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 1.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0875 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 2 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 9 1 0 0 0 0 9 7 2 0 0 0 0 10 8 1 0 0 0 0 11 3 1 0 0 0 0 2 4 1 0 0 0 0 6 8 2 0 0 0 0 M END > (S0230) S0230 > (S0230) 2-Methyl-1,3-benzothiazol-6-ol > (S0230) 68867-18-5 > (S0230) HC; DY > (S0230) 2-Methyl-6-benzothiazolol; 6-Hydroxy-2-methylbenzothiazole > (S0230) true $$$$ -ISIS- 11270914432D 21 24 0 0 0 0 0 0 0 0999 V2000 1.1667 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6875 1.2458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.6667 2.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 0.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 2.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 2.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 4 2 0 0 0 0 9 5 2 0 0 0 0 10 6 1 0 0 0 0 11 6 2 0 0 0 0 12 7 2 0 0 0 0 13 7 1 0 0 0 0 14 8 1 0 0 0 0 15 9 1 0 0 0 0 16 11 1 0 0 0 0 17 12 1 0 0 0 0 18 13 2 0 0 0 0 19 10 2 0 0 0 0 20 16 2 0 0 0 0 21 18 1 0 0 0 0 4 5 1 0 0 0 0 17 21 2 0 0 0 0 14 15 2 0 0 0 0 19 20 1 0 0 0 0 M END > (S0241) S0241 > (S0241) 1,2-Diphenyl-1H-indole > (S0241) 18434-12-3 > (S0241) HC; IN > (S0241) 1,2-Diphenylindole > (S0241) true $$$$ -ISIS- 11270914432D 21 24 0 0 0 0 0 0 0 0999 V2000 4.8167 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -3.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 -3.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -3.8917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.6750 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5375 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -3.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 -1.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -4.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -4.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 -5.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2500 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 7 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 1 2 0 0 0 0 7 6 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 10 8 1 0 0 0 0 11 7 2 0 0 0 0 12 1 1 0 0 0 0 13 2 2 0 0 0 0 14 12 2 0 0 0 0 15 4 1 0 0 0 0 16 9 1 0 0 0 0 17 20 1 0 0 0 0 18 10 1 0 0 0 0 19 15 1 0 0 0 0 20 16 1 0 0 0 0 21 12 1 0 0 0 0 5 3 1 0 0 0 0 8 4 1 0 0 0 0 18 19 1 0 0 0 0 10 17 1 0 0 0 0 M END > (S0244) S0244 > (S0244) 10-Acetyl-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11-one > (S0244) 55804-67-6 > (S0244) 452.0 > (S0244) AK; HC; DY > (S0244) Coumarin 334; C 334; 1H,5H,11H-[1]Benzopyrano[6,7,8-ij]quinolizin-11-one, 10-acetyl-2,3,6,7-tetrahydro- (9CI); Coumarin 521 > (S0244) true $$$$ -ISIS- 11270914432D 23 26 0 0 0 0 0 0 0 0999 V2000 6.8042 -2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8042 -3.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3750 -3.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 -4.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 -2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -3.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5250 -2.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2375 -4.2250 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.6625 -2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5167 -4.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5292 -1.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2375 -2.9917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 -2.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -5.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 -2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9542 -2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 7 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 1 2 0 0 0 0 7 6 1 0 0 0 0 8 9 2 0 0 0 0 9 12 1 0 0 0 0 10 1 1 0 0 0 0 11 8 1 0 0 0 0 12 7 2 0 0 0 0 13 2 2 0 0 0 0 14 10 2 0 0 0 0 15 4 1 0 0 0 0 16 10 1 0 0 0 0 17 9 1 0 0 0 0 18 11 1 0 0 0 0 19 21 1 0 0 0 0 20 15 1 0 0 0 0 21 17 1 0 0 0 0 22 16 1 0 0 0 0 23 22 1 0 0 0 0 5 3 1 0 0 0 0 8 4 1 0 0 0 0 18 20 1 0 0 0 0 11 19 1 0 0 0 0 M END > (S0245) S0245 > (S0245) Ethyl 11-oxo-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylate > (S0245) 55804-66-5 > (S0245) 436.0 > (S0245) AC; HC; DY > (S0245) Coumarin 314; C 314; 1H,5H,11H-[1]Benzopyrano[6,7,8-ij]quinolizine-10-carboxylic acid, 2,3,6,7-tetrahydro-11-oxo-, ethyl ester (9CI); Coumarin 504 > (S0245) true $$$$ -ISIS- 11270914432D 13 12 0 0 0 0 0 0 0 0999 V2000 1.8667 0.6708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 2.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 0.4000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 2 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 4 2 0 0 0 0 7 5 2 0 0 0 0 8 10 2 0 0 0 0 9 8 1 0 0 0 0 10 7 1 0 0 0 0 13 3 1 0 0 0 0 4 2 1 0 0 0 0 8 6 1 0 0 0 0 M END > (S0249) S0249 > (S0249) 2-Methyl-1,3-benzothiazol-6-amine dihydrochloride > (S0249) 32770-99-3 > (S0249) AM; HC; DY > (S0249) 2-Methyl-5-aminobenzothiazole dihydrochloride; Benzothiazole, 5-amino-2-methyl-, dihydrochloride (8CI); 6-Benzothiazolamine, 2-methyl-, dihydrochloride > (S0249) true $$$$ -ISIS- 11270914432D 12 13 0 0 0 0 0 0 0 0999 V2000 2.6542 -0.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1250 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 1.0583 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9958 0.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 2.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 1 2 0 0 0 0 4 7 1 0 0 0 0 5 10 2 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 4 2 0 0 0 0 9 2 2 0 0 0 0 10 11 1 0 0 0 0 11 7 2 0 0 0 0 12 2 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 M END > (S0250) S0250 > (S0250) 6-Benzothiazolecarboxylic acid > (S0250) 3622-35-3 > (S0250) AC; HC > (S0250) 6-Benzothiazolecarboxylic acid > (S0250) true $$$$ -ISIS- 11270914432D 25 28 0 0 0 0 0 0 0 0999 V2000 2.3792 -2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 -1.2917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8542 -2.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -3.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 -3.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -3.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1833 -3.7667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.2417 -2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2250 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9083 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1833 -4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8958 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -5.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6417 -1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 1 2 0 0 0 0 7 4 1 0 0 0 0 8 9 1 0 0 0 0 9 6 1 0 0 0 0 10 8 2 0 0 0 0 11 3 1 0 0 0 0 12 5 1 0 0 0 0 13 17 2 0 0 0 0 14 4 2 0 0 0 0 15 13 1 0 0 0 0 16 9 2 0 0 0 0 17 16 1 0 0 0 0 18 11 1 0 0 0 0 19 12 1 0 0 0 0 20 15 1 0 0 0 0 21 15 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 24 19 2 0 0 0 0 25 18 2 0 0 0 0 7 8 1 0 0 0 0 12 11 2 0 0 0 0 13 10 1 0 0 0 0 25 24 1 0 0 0 0 M END > (S0253) S0253 > (S0253) 3-(1H-Benzimidazol-2-yl)-7-(diethylamino)-2H-chromen-2-one > (S0253) 27425-55-4 > (S0253) 438.0 > (S0253) HC; DY > (S0253) C.I. 551200; 3-(2-Benzimidazolyl)-7-(diethylamino)coumarin; Coumarin, 3-(2-benzimidazolyl)-7-(diethylamino)- (6CI, 7CI, 8CI); C.I. Disperse Yellow 82; C.I. Solvent Yellow 145; C.I. Solvent Yellow 185; Coumarin 535; Coumarin 7; Disperse Yellow 82; Disperse Yellow 8GFF; K 7; Kayaset Yellow SF-G; Keystone Fluorescent Yellow 10G; NSC 303254; Oracet Yellow 8GF; Polycron Brilliant Yellow 10GF; Setaron Brilliant Flavine 8GFF; Solvent Yellow 145; Solvent Yellow 185; Sumikaron Brilliant Flavine S 10G; Terasil Brilliant Flavine 8GFF; Terasil Flavine 8GFF > (S0253) true $$$$ -ISIS- 07201111452D 20 23 0 0 0 0 0 0 0 0999 V2000 5.4417 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 -3.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -3.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 -3.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4417 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -3.4792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.1542 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8667 -1.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 -3.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 -4.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 -4.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -3.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 -4.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 3 2 2 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 8 1 2 0 0 0 0 9 12 1 0 0 0 0 10 6 1 0 0 0 0 11 1 1 0 0 0 0 12 7 2 0 0 0 0 13 11 3 0 0 0 0 14 5 2 0 0 0 0 15 3 1 0 0 0 0 16 9 1 0 0 0 0 17 10 1 0 0 0 0 18 20 1 0 0 0 0 19 15 1 0 0 0 0 20 16 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 17 19 1 0 0 0 0 10 18 1 0 0 0 0 M END > (S0254) S0254 > (S0254) 11-Oxo-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carbonitrile > (S0254) 55804-68-7 > (S0254) HC; DY > (S0254) true $$$$ -ISIS- 11270914432D 21 24 0 0 0 0 0 0 0 0999 V2000 7.1667 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1667 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7375 -3.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4542 -4.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4542 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8792 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -4.0250 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.0250 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8792 -4.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8667 -1.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 -4.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6000 -2.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -4.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 -5.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 7 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 1 2 0 0 0 0 7 6 1 0 0 0 0 8 9 2 0 0 0 0 9 12 1 0 0 0 0 10 1 1 0 0 0 0 11 8 1 0 0 0 0 12 7 2 0 0 0 0 13 2 2 0 0 0 0 14 10 2 0 0 0 0 15 4 1 0 0 0 0 16 10 1 0 0 0 0 17 9 1 0 0 0 0 18 21 1 0 0 0 0 19 11 1 0 0 0 0 20 15 1 0 0 0 0 21 17 1 0 0 0 0 5 3 1 0 0 0 0 8 4 1 0 0 0 0 19 20 1 0 0 0 0 11 18 1 0 0 0 0 M END > (S0255) S0255 > (S0255) 11-Oxo-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylic acid > (S0255) 55804-65-4 > (S0255) 443.0 > (S0255) AC; HC; DY > (S0255) Coumarin 519; Coumarin 343 > (S0255) true $$$$ -ISIS- 11270914432D 7 7 0 0 0 0 0 0 0 0999 V2000 0.5167 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6125 0.5875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 0.0875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 1.9875 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 1 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 2 4 1 0 0 0 0 M END > (S0269) S0269 > (S0269) 4-Bromo-3-methyl-1H-pyrazole > (S0269) 13808-64-5 > (S0269) HA; HC > (S0269) 4-Bromo-3-methylpyrazole > (S0269) true $$$$ -ISIS- 11270914432D 27 30 0 0 0 0 0 0 0 0999 V2000 -0.1458 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 1.1708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 1.1708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 0.1083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 2.2208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 0.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 2.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7458 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 2.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 1 2 0 0 0 0 7 3 1 0 0 0 0 8 1 1 0 0 0 0 9 2 1 0 0 0 0 10 8 1 0 0 0 0 11 7 1 0 0 0 0 12 9 1 0 0 0 0 13 11 2 0 0 0 0 14 11 1 0 0 0 0 15 10 2 0 0 0 0 16 10 1 0 0 0 0 17 12 2 0 0 0 0 18 12 1 0 0 0 0 19 16 2 0 0 0 0 20 13 1 0 0 0 0 21 14 2 0 0 0 0 22 17 1 0 0 0 0 23 18 2 0 0 0 0 24 15 1 0 0 0 0 25 23 1 0 0 0 0 26 21 1 0 0 0 0 27 19 1 0 0 0 0 3 5 1 0 0 0 0 27 24 2 0 0 0 0 25 22 2 0 0 0 0 26 20 2 0 0 0 0 M END > (S0270) S0270 > (S0270) 2,4,6-Triphenoxy-1,3,5-triazine > (S0270) 1919-48-8 > (S0270) HC > (S0270) 1,3,5-Triazine, 2,4,6-triphenoxy- > (S0270) true $$$$ -ISIS- 11270914432D 10 11 0 0 0 0 0 0 0 0999 V2000 1.2167 0.1458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 2 1 0 0 0 0 7 4 2 0 0 0 0 8 5 2 0 0 0 0 9 10 2 0 0 0 0 10 7 1 0 0 0 0 5 3 1 0 0 0 0 9 8 1 0 0 0 0 M END > (S0271) S0271 > (S0271) 2-Methyl-1-benzothiophene > (S0271) 1195-14-8 > (S0271) HC; BT > (S0271) 2-Methylthianaphthene > (S0271) true $$$$ -ISIS- 11270914432D 17 19 0 0 0 0 0 0 0 0999 V2000 1.0417 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -0.5792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 2.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 2.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 2 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 3 1 0 0 0 0 8 5 2 0 0 0 0 9 5 1 0 0 0 0 10 4 1 0 0 0 0 11 3 2 0 0 0 0 12 7 2 0 0 0 0 13 6 1 0 0 0 0 14 11 1 0 0 0 0 15 10 2 0 0 0 0 16 15 1 0 0 0 0 17 14 2 0 0 0 0 2 7 1 0 0 0 0 16 13 2 0 0 0 0 17 12 1 0 0 0 0 M END > (S0272) S0272 > (S0272) 9-Acridinecarboxylic acid > (S0272) 5336-90-3 > (S0272) AC; HC > (S0272) 9-Acridinecarboxylic acid > (S0272) true $$$$ -ISIS- 11270914432D 8 8 0 0 0 0 0 0 0 0999 V2000 1.8542 1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1250 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 0.1083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 0.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 2.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2625 1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 2 0 0 0 0 5 2 2 0 0 0 0 6 4 1 0 0 0 0 7 4 1 0 0 0 0 8 7 1 0 0 0 0 3 6 1 0 0 0 0 M END > (S0276) S0276 > (S0276) 4-Methoxy-1,5-dihydro-2H-pyrrol-2-one > (S0276) 69778-83-2 > (S0276) AM; HC > (S0276) 4-Methoxy-3-pyrrolin-2-one > (S0276) true $$$$ -ISIS- 11270914432D 14 16 0 0 0 0 0 0 0 0999 V2000 1.5792 0.8833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 -0.4667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0875 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0875 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6208 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6208 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3458 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6333 2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3458 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 1 2 0 0 0 0 5 2 1 0 0 0 0 6 2 2 0 0 0 0 7 5 2 0 0 0 0 8 6 1 0 0 0 0 9 8 2 0 0 0 0 10 4 1 0 0 0 0 11 6 1 0 0 0 0 12 8 1 0 0 0 0 13 11 2 0 0 0 0 14 13 1 0 0 0 0 5 3 1 0 0 0 0 7 9 1 0 0 0 0 14 12 2 0 0 0 0 M END > (S0277) S0277 > (S0277) 2-Methylnaphtho[1,2-d][1,3]thiazole > (S0277) 2682-45-3 > (S0277) HC; DY > (S0277) 2-Methylnaphtho[1,2-d]thiazole; 2-Methyl-b-naphthothiazole; 2-Methyl-b-naphthiazole > (S0277) true $$$$ -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 $$$$ -ISIS- 11270914432D 14 15 0 0 0 0 0 0 0 0999 V2000 2.4167 1.3333 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.7000 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 0.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 1.7625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 1.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 -0.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 3 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 12 1 0 0 0 0 8 1 1 0 0 0 0 9 4 1 0 0 0 0 10 7 1 0 0 0 0 11 2 1 0 0 0 0 12 11 2 0 0 0 0 13 9 1 0 0 0 0 14 10 1 0 0 0 0 4 7 2 0 0 0 0 14 13 1 0 0 0 0 M END > (S0287) S0287 > (S0287) 2,3-Dihydro-1,4-benzodioxine-6-sulfonyl chloride > (S0287) 63758-12-3 > (S0287) HC; SC > (S0287) 1,4-Benzodioxin-6-sulfonyl chloride, 2,3-dihydro- > (S0287) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 3.5500 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 -1.8542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 0.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 -1.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 0.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 0.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 14 1 0 0 0 0 14 11 2 0 0 0 0 15 10 1 0 0 0 0 16 13 1 0 0 0 0 17 12 1 0 0 0 0 18 16 1 0 0 0 0 19 17 1 0 0 0 0 4 5 1 0 0 0 0 13 15 2 0 0 0 0 M END > (S0305) S0305 > (S0305) Ethyl 2-amino-4-(4-methoxyphenyl)-3-thiophenecarboxylate > (S0305) 15854-11-2 > (S0305) AC; AM; HC > (S0305) 3-Thiophenecarboxylic acid, 2-amino-4-(4-methoxyphenyl)-, ethyl ester > (S0305) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 3.2292 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -2.1875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 0.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -1.3875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 0.1958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1375 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 11 2 0 0 0 0 14 10 1 0 0 0 0 15 13 1 0 0 0 0 16 12 1 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 4 5 1 0 0 0 0 15 14 2 0 0 0 0 M END > (S0306) S0306 > (S0306) Ethyl 2-amino-4-(4-methylphenyl)-3-thiophenecarboxylate > (S0306) 15854-08-7 > (S0306) AC; AM; HC > (S0306) 3-Thiophenecarboxylic acid, 2-amino-4-(4-methylphenyl)-, ethyl ester > (S0306) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 2.2500 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 -0.5917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 0.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 2.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 1.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 2.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0583 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 2 1 0 0 0 0 9 6 2 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 5 1 0 0 0 0 14 16 1 0 0 0 0 15 10 1 0 0 0 0 16 11 2 0 0 0 0 17 14 1 0 0 0 0 18 12 1 0 0 0 0 19 17 1 0 0 0 0 20 18 1 0 0 0 0 5 4 1 0 0 0 0 14 15 2 0 0 0 0 M END > (S0307) S0307 > (S0307) Ethyl 2-amino-4-(4-methoxyphenyl)-5-methyl-3-thiophenecarboxylate > (S0307) 350989-93-4 > (S0307) AC; AM; HC > (S0307) 3-Thiophenecarboxylic acid, 2-amino-4-(4-methoxyphenyl)-5-methyl-, ethyl ester > (S0307) true $$$$ -ISIS- 11270914432D 22 23 0 0 0 0 0 0 0 0999 V2000 3.3667 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -2.1875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -1.3875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 0.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -1.9542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 0.1958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 -3.4667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2792 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 8 2 0 0 0 0 12 9 2 0 0 0 0 13 9 1 0 0 0 0 14 7 1 0 0 0 0 15 13 2 0 0 0 0 16 12 1 0 0 0 0 17 15 1 0 0 0 0 18 19 1 0 0 0 0 19 8 1 0 0 0 0 20 14 1 0 0 0 0 21 17 1 0 0 0 0 22 20 1 0 0 0 0 5 4 1 0 0 0 0 17 16 2 0 0 0 0 M END > (S0308) S0308 > (S0308) Ethyl 2-[(2-chloroacetyl)amino]-4-(4-methylphenyl)-3-thiophenecarboxylate > (S0308) 138098-81-4 > (S0308) AC; AM; HA; HC > (S0308) 3-Thiophenecarboxylic acid, 2-[(2-chloroacetyl)amino]-4-(4-methylphenyl)-, ethyl ester > (S0308) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 2.1042 -0.5875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.5167 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -3.0542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8292 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 2.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 -3.4292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 -3.9042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 1.9208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 2 1 0 0 0 0 10 6 2 0 0 0 0 11 9 2 0 0 0 0 12 7 1 0 0 0 0 13 7 1 0 0 0 0 14 7 1 0 0 0 0 15 3 1 0 0 0 0 16 4 1 0 0 0 0 17 6 1 0 0 0 0 18 19 1 0 0 0 0 19 9 1 0 0 0 0 20 21 1 0 0 0 0 21 17 2 0 0 0 0 5 2 1 0 0 0 0 8 20 2 0 0 0 0 M END > (S0309) S0309 > (S0309) 2-Chloro-1-{2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}-1-ethanone > (S0309) 314245-30-2 > (S0309) AK; FL; HA; HC; PY > (S0309) 1-Ethanone, 2-chloro-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]- > (S0309) true $$$$ -ISIS- 11270914432D 14 15 0 0 0 0 0 0 0 0999 V2000 3.3167 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -1.8042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 0.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -1.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 0.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 0.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 9 1 0 0 0 0 13 10 1 0 0 0 0 14 13 1 0 0 0 0 5 3 1 0 0 0 0 11 14 1 0 0 0 0 M END > (S0310) S0310 > (S0310) Methyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate > (S0310) 108354-78-5 > (S0310) AC; AM; HC > (S0310) 1-Benzothiophene-3-carboxylic acid, 2-amino-4,5,6,7-tetrahydro-, methyl ester > (S0310) true $$$$ -ISIS- 12091012012D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.3708 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 -0.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 2.0208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 -0.0542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 2.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5125 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 5 3 0 0 0 0 7 8 2 0 0 0 0 8 4 1 0 0 0 0 9 2 1 0 0 0 0 10 4 1 0 0 0 0 11 7 1 0 0 0 0 7 3 1 0 0 0 0 M END > (S0311) S0311 > (S0311) 4,6-Dimethyl-2-sulfanylnicotinonitrile > (S0311) 54585-47-6 > (S0311) HC > (S0311) true $$$$ -ISIS- 11270914432D 17 19 0 0 0 0 0 0 0 0999 V2000 3.2542 -1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 -1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 -1.9000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -1.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -0.1542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 2.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 6 2 0 0 0 0 9 2 1 0 0 0 0 10 8 1 0 0 0 0 11 9 2 0 0 0 0 12 9 1 0 0 0 0 13 6 1 0 0 0 0 14 11 1 0 0 0 0 15 12 2 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 5 3 1 0 0 0 0 10 7 2 0 0 0 0 16 14 2 0 0 0 0 M END > (S0312) S0312 > (S0312) 4-Chloro-5-(4-methylphenyl)thieno[2,3-d]pyrimidine > (S0312) 374104-63-9 > (S0312) HA; HC; PM > (S0312) Thieno[2,3-d]pyrimidine, 4-chloro-5-(4-methylphenyl)- > (S0312) true $$$$ -ISIS- 11270914432D 17 17 0 0 0 0 0 0 0 0999 V2000 1.2667 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 -0.1750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8375 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 -0.8417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 1.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 0.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 0.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0083 1.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7958 1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9708 2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 2 1 0 0 0 0 9 6 2 0 0 0 0 10 7 2 0 0 0 0 11 3 1 0 0 0 0 12 6 1 0 0 0 0 13 7 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 5 4 1 0 0 0 0 M END > (S0313) S0313 > (S0313) Diethyl 5-amino-3-methyl-2,4-thiophenedicarboxylate > (S0313) 4815-30-9 > (S0313) AC; AM; HC > (S0313) 2,4-Thiophenedicarboxylic acid, 5-amino-3-methyl-, diethyl ester > (S0313) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 1.4917 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1625 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.2250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6208 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 -0.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 2.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 0.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 0.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7875 2.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5708 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 2 1 0 0 0 0 9 6 2 0 0 0 0 10 7 2 0 0 0 0 11 3 1 0 0 0 0 12 6 1 0 0 0 0 13 7 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 5 4 1 0 0 0 0 M END > (S0314) S0314 > (S0314) Dimethyl 5-amino-3-methyl-2,4-thiophenedicarboxylate > (S0314) 103765-33-9 > (S0314) AC; AM; HC > (S0314) 2,4-Thiophenedicarboxylic acid, 5-amino-3-methyl-, dimethyl ester > (S0314) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 3.5375 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -2.7042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0500 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -0.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -2.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 -0.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 1.3125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2000 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 14 1 0 0 0 0 14 11 2 0 0 0 0 15 10 1 0 0 0 0 16 13 1 0 0 0 0 17 12 1 0 0 0 0 18 17 1 0 0 0 0 5 4 1 0 0 0 0 13 15 2 0 0 0 0 M END > (S0315) S0315 > (S0315) Ethyl 2-amino-4-(4-chlorophenyl)-3-thiophenecarboxylate > (S0315) 65234-09-5 > (S0315) AC; AM; HA; HC > (S0315) 3-Thiophenecarboxylic acid, 2-amino-4-(4-chlorophenyl)-, ethyl ester > (S0315) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 3.4375 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -2.3542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 -2.1292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 -0.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 0.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4292 -3.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -0.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 -4.3000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -3.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 3 2 0 0 0 0 7 2 1 0 0 0 0 8 4 1 0 0 0 0 9 1 1 0 0 0 0 10 4 2 0 0 0 0 11 8 1 0 0 0 0 12 7 1 0 0 0 0 13 10 1 0 0 0 0 14 9 2 0 0 0 0 15 12 2 0 0 0 0 16 9 1 0 0 0 0 17 18 1 0 0 0 0 18 12 1 0 0 0 0 19 11 1 0 0 0 0 20 16 1 0 0 0 0 21 20 1 0 0 0 0 5 6 1 0 0 0 0 11 13 2 0 0 0 0 M END > (S0316) S0316 > (S0316) Ethyl 2-[(2-chloroacetyl)amino]-4-(5-methyl-2-furyl)-3-thiophenecarboxylate > (S0316) none > (S0316) AC; AM; HA; HC; FU > (S0316) 3-Thiophenecarboxylic acid, 2-[(2-chloroacetyl)amino]-4-(5-methyl-2-furanyl)-, ethyl ester > (S0316) true $$$$ -ISIS- 11270914432D 9 9 0 0 0 0 0 0 0 0999 V2000 1.8000 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -0.4167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -1.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 -0.7167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 3 2 1 0 0 0 0 M END > (S0317) S0317 > (S0317) 4-(Chloromethyl)-3,5-dimethylisoxazole > (S0317) 19788-37-5 > (S0317) HA; HC > (S0317) Isoxazole, 4-(chloromethyl)-3,5-dimethyl- > (S0317) true $$$$ -ISIS- 11270914432D 21 24 0 0 0 0 0 0 0 0999 V2000 1.7167 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -1.2375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.0167 -2.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 -1.5875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 0.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -2.6292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4875 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 6 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 8 2 0 0 0 0 10 3 1 0 0 0 0 11 6 2 0 0 0 0 12 5 1 0 0 0 0 13 8 1 0 0 0 0 14 9 1 0 0 0 0 15 10 2 0 0 0 0 16 10 1 0 0 0 0 17 13 1 0 0 0 0 18 17 1 0 0 0 0 19 16 2 0 0 0 0 20 15 1 0 0 0 0 21 19 1 0 0 0 0 7 9 1 0 0 0 0 5 4 2 0 0 0 0 18 14 1 0 0 0 0 21 20 2 0 0 0 0 M END > (S0319) S0319 > (S0319) 3-Phenyl-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one > (S0319) 42076-13-1 > (S0319) HC; SH > (S0319) [1]Benzothieno[2,3-d]pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-2-mercapto-3-phenyl- > (S0319) true $$$$ -ISIS- 11270914432D 9 9 0 0 0 0 0 0 0 0999 V2000 0.7417 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 0.3458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 2.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 0.8333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 5 2 0 0 0 0 7 2 2 0 0 0 0 8 2 1 0 0 0 0 9 3 1 0 0 0 0 4 6 1 0 0 0 0 M END > (S0320) S0320 > (S0320) 2-Methyl-3-thiophenecarboxamide > (S0320) 189329-96-2 > (S0320) AC; HC > (S0320) 3-Thiophenecarboxamide, 2-methyl- > (S0320) true $$$$ -ISIS- 11270914432D 18 20 0 0 0 0 0 0 0 0999 V2000 1.7167 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 -2.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -1.2375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.8167 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 -1.5875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 0.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -2.6292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 8 2 0 0 0 0 10 4 2 0 0 0 0 11 6 1 0 0 0 0 12 5 1 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 15 8 1 0 0 0 0 16 9 1 0 0 0 0 17 15 1 0 0 0 0 18 17 1 0 0 0 0 7 9 1 0 0 0 0 6 3 2 0 0 0 0 18 16 1 0 0 0 0 M END > (S0321) S0321 > (S0321) 3-Allyl-2-sulfanyl-3,4,5,6,7,8-hexahydrobenzo[4,5]thieno[2,3-b]pyridin-4-one > (S0321) 42062-91-9 > (S0321) HC; SH > (S0321) [1]Benzothieno[2,3-d]pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-2-mercapto-3-(2-propenyl)- > (S0321) true $$$$ -ISIS- 11270914432D 15 17 0 0 0 0 0 0 0 0999 V2000 0.6417 1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 0.6333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 0.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 0.9833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7000 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 2.3833 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 2.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 3.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5583 2.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 2 0 0 0 0 8 5 2 0 0 0 0 9 7 1 0 0 0 0 10 3 1 0 0 0 0 11 5 1 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 14 11 1 0 0 0 0 15 14 1 0 0 0 0 4 8 1 0 0 0 0 6 9 2 0 0 0 0 15 12 1 0 0 0 0 M END > (S0322) S0322 > (S0322) 2-Methyl-3,4,5,6,7,8-hexahydrobenzo[4,5]thieno[2,3-d]pyrimidine-4-thione > (S0322) 23922-04-5 > (S0322) HC; SH; PM > (S0322) [1]Benzothieno[2,3-d]pyrimidine-4(3H)-thione, 5,6,7,8-tetrahydro-2-methyl- > (S0322) true $$$$ -ISIS- 11270914432D 15 17 0 0 0 0 0 0 0 0999 V2000 2.9167 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -1.8000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -2.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -1.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -0.0542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 2 0 0 0 0 8 5 2 0 0 0 0 9 7 1 0 0 0 0 10 3 1 0 0 0 0 11 5 1 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 14 11 1 0 0 0 0 15 14 1 0 0 0 0 4 8 1 0 0 0 0 9 6 2 0 0 0 0 12 15 1 0 0 0 0 M END > (S0323) S0323 > (S0323) 4-Chloro-2-methyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidine > (S0323) 81765-97-1 > (S0323) HA; HC; PM > (S0323) [1]Benzothieno[2,3-d]pyrimidine, 4-chloro-5,6,7,8-tetrahydro-2-methyl- > (S0323) true $$$$ -ISIS- 11270914432D 15 17 0 0 0 0 0 0 0 0999 V2000 2.6667 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -1.8000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -2.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -1.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -0.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 0.1125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 9 1 0 0 0 0 9 7 2 0 0 0 0 10 6 1 0 0 0 0 11 10 1 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 4 5 2 0 0 0 0 6 8 2 0 0 0 0 15 14 1 0 0 0 0 M END > (S0324) S0324 > (S0324) 5,6,7,8-Tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-ylhydrazine > (S0324) 40106-45-4 > (S0324) AM; HC; PM > (S0324) [1]Benzothieno[2,3-d]pyrimidine, 4-hydrazino-5,6,7,8-tetrahydro- > (S0324) true $$$$ -ISIS- 11270914432D 14 15 0 0 0 0 0 0 0 0999 V2000 2.2792 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -2.0167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 0.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 -0.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 10 1 0 0 0 0 13 9 1 0 0 0 0 14 13 1 0 0 0 0 3 5 1 0 0 0 0 11 12 1 0 0 0 0 M END > (S0325) S0325 > (S0325) Ethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate > (S0325) 4815-29-6 > (S0325) AC; AM; HC > (S0325) 4H-Cyclopenta[b]thiophene-3-carboxylic acid, 2-amino-5,6-dihydro-, ethyl ester > (S0325) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 0.8042 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1292 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 0.7333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 3.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 -0.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 2.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9458 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3125 -1.4375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6083 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 8 2 0 0 0 0 11 7 1 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 15 1 0 0 0 0 15 8 1 0 0 0 0 16 13 1 0 0 0 0 17 11 1 0 0 0 0 18 17 1 0 0 0 0 5 4 2 0 0 0 0 16 12 1 0 0 0 0 M END > (S0326) S0326 > (S0326) Ethyl 2-[(2-chloroacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate > (S0326) 203385-15-3 > (S0326) AC; AM; HA; HC > (S0326) 4H-Cyclopenta[b]thiophene-3-carboxylic acid, 2-[(2-chloroacetyl)amino]-5,6-dihydro-, ethyl ester > (S0326) true $$$$ -ISIS- 11270914432D 13 15 0 0 0 0 0 0 0 0999 V2000 2.5292 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -1.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -0.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 0.4000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 9 1 0 0 0 0 9 7 2 0 0 0 0 10 6 1 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 13 12 1 0 0 0 0 5 4 2 0 0 0 0 6 8 2 0 0 0 0 13 11 1 0 0 0 0 M END > (S0327) S0327 > (S0327) 4-Chloro-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine > (S0327) 300816-22-2 > (S0327) HA; HC; PM > (S0327) 5H-Cyclopenta[4,5]thieno[2,3-d]pyrimidine, 4-chloro-6,7-dihydro- > (S0327) true $$$$ -ISIS- 11270914432D 13 15 0 0 0 0 0 0 0 0999 V2000 3.0375 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -1.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 -0.5292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 0.4333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 9 1 0 0 0 0 9 7 2 0 0 0 0 10 6 1 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 13 12 1 0 0 0 0 5 4 2 0 0 0 0 6 8 2 0 0 0 0 13 11 1 0 0 0 0 M END > (S0328) S0328 > (S0328) 6,7-Dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine-4-thiol > (S0328) 306281-11-8 > (S0328) HC; SH; PM > (S0328) 5H-Cyclopenta[4,5]thieno[2,3-d]pyrimidine-4-thiol, 6,7-dihydro- > (S0328) true $$$$ -ISIS- 11270914432D 13 15 0 0 0 0 0 0 0 0999 V2000 1.1875 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 -0.0917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 0.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 1.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 2.5833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5625 1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 9 1 0 0 0 0 9 6 2 0 0 0 0 10 7 2 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 13 12 1 0 0 0 0 5 4 2 0 0 0 0 7 8 1 0 0 0 0 13 11 1 0 0 0 0 M END > (S0329) S0329 > (S0329) 3,5,6,7-Tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one > (S0329) 14346-25-9 > (S0329) HC > (S0329) 4H-Cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one, 3,5,6,7-tetrahydro- > (S0329) true $$$$ -ISIS- 11270914432D 20 23 0 0 0 0 0 0 0 0999 V2000 2.7792 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 -0.5292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.8500 -1.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6875 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 0.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 -1.4875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 6 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 8 2 0 0 0 0 10 3 1 0 0 0 0 11 6 2 0 0 0 0 12 5 1 0 0 0 0 13 8 1 0 0 0 0 14 9 1 0 0 0 0 15 13 1 0 0 0 0 16 10 2 0 0 0 0 17 10 1 0 0 0 0 18 17 2 0 0 0 0 19 16 1 0 0 0 0 20 18 1 0 0 0 0 7 9 1 0 0 0 0 14 15 1 0 0 0 0 5 4 2 0 0 0 0 20 19 2 0 0 0 0 M END > (S0330) S0330 > (S0330) 3-Phenyl-2-sulfanyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one > (S0330) 300557-77-1 > (S0330) HC; SH > (S0330) 4H-Cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one, 3,5,6,7-tetrahydro-2-mercapto-3-phenyl- > (S0330) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 1.0542 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2625 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2625 0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -0.2292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3125 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 0.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 2.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 2.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 0.0250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3750 2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8750 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 3.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 2 1 0 0 0 0 10 6 2 0 0 0 0 11 6 1 0 0 0 0 12 7 1 0 0 0 0 13 12 1 0 0 0 0 14 11 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 5 4 1 0 0 0 0 13 8 1 0 0 0 0 M END > (S0331) S0331 > (S0331) Ethyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate > (S0331) 76981-71-0 > (S0331) AC; AM; HC > (S0331) 1-Benzothiophene-3-carboxylic acid, 2-amino-4,5,6,7-tetrahydro-6-methyl-, ethyl ester > (S0331) true $$$$ -ISIS- 11270914432D 18 20 0 0 0 0 0 0 0 0999 V2000 1.6500 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -1.2792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -1.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -0.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 1.0375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4375 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1125 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 3.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 10 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 9 2 0 0 0 0 12 9 1 0 0 0 0 13 6 1 0 0 0 0 14 4 1 0 0 0 0 15 11 1 0 0 0 0 16 12 2 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 4 3 2 0 0 0 0 6 8 2 0 0 0 0 17 15 2 0 0 0 0 M END > (S0332) S0332 > (S0332) 4-Chloro-6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidine > (S0332) none > (S0332) HA; HC; PM > (S0332) Thieno[2,3-d]pyrimidine, 4-chloro-6-methyl-5-(4-methylphenyl)- > (S0332) true $$$$ -ISIS- 11270914432D 17 19 0 0 0 0 0 0 0 0999 V2000 2.7792 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -1.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 -0.5292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.4000 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 0.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 -1.4875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 8 2 0 0 0 0 10 4 2 0 0 0 0 11 6 1 0 0 0 0 12 5 1 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 15 8 1 0 0 0 0 16 9 1 0 0 0 0 17 15 1 0 0 0 0 7 9 1 0 0 0 0 16 17 1 0 0 0 0 6 3 2 0 0 0 0 M END > (S0333) S0333 > (S0333) 3-Allyl-2-sulfanyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one > (S0333) 113520-01-7 > (S0333) HC; SH > (S0333) 4H-Cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one, 3,5,6,7-tetrahydro-2-mercapto-3-(2-propenyl)- > (S0333) true $$$$ -ISIS- 11270914432D 17 19 0 0 0 0 0 0 0 0999 V2000 3.2167 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 -1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 -2.5500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9375 -2.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -1.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -0.2042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6375 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 1.9208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 6 2 0 0 0 0 9 2 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 9 2 0 0 0 0 13 6 1 0 0 0 0 14 15 2 0 0 0 0 15 12 1 0 0 0 0 16 11 2 0 0 0 0 17 14 1 0 0 0 0 5 3 1 0 0 0 0 10 7 2 0 0 0 0 14 16 1 0 0 0 0 M END > (S0334) S0334 > (S0334) 4-Chloro-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine > (S0334) 331761-46-7 > (S0334) HA; HC; PM > (S0334) Thieno[2,3-d]pyrimidine, 4-chloro-5-(4-chlorophenyl)- > (S0334) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 1.0292 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 -1.1917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 -1.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 1.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -0.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 3.2750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 2 1 0 0 0 0 9 6 2 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 16 1 0 0 0 0 14 5 1 0 0 0 0 15 10 1 0 0 0 0 16 11 2 0 0 0 0 17 13 1 0 0 0 0 18 12 1 0 0 0 0 19 18 1 0 0 0 0 4 5 1 0 0 0 0 15 13 2 0 0 0 0 M END > (S0335) S0335 > (S0335) Ethyl 2-amino-4-(4-chlorophenyl)-5-methyl-3-thiophenecarboxylate > (S0335) 350989-77-4 > (S0335) AC; AM; HA; HC > (S0335) 3-Thiophenecarboxylic acid, 2-amino-4-(4-chlorophenyl)-5-methyl-, ethyl ester > (S0335) true $$$$ -ISIS- 11270914432D 15 17 0 0 0 0 0 0 0 0999 V2000 1.8417 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 -0.0250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 -0.6292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 0.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 1.7208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 1.9083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8458 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 5 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 10 1 0 0 0 0 9 4 1 0 0 0 0 10 7 2 0 0 0 0 11 3 1 0 0 0 0 12 6 1 0 0 0 0 13 9 1 0 0 0 0 14 11 1 0 0 0 0 15 14 1 0 0 0 0 4 3 2 0 0 0 0 6 8 2 0 0 0 0 14 13 1 0 0 0 0 M END > (S0336) S0336 > (S0336) 7-Methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylhydrosulfide > (S0336) 314260-78-1 > (S0336) HC; SH; PM > (S0336) [1]Benzothieno[2,3-d]pyrimidine-4-thiol, 5,6,7,8-tetrahydro-7-methyl- > (S0336) true $$$$ -ISIS- 11270914432D 15 17 0 0 0 0 0 0 0 0999 V2000 1.8667 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -0.0250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -0.6292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 0.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 1.7208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 1.9083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8208 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 5 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 10 1 0 0 0 0 9 4 1 0 0 0 0 10 7 2 0 0 0 0 11 3 1 0 0 0 0 12 6 1 0 0 0 0 13 9 1 0 0 0 0 14 11 1 0 0 0 0 15 14 1 0 0 0 0 4 3 2 0 0 0 0 6 8 2 0 0 0 0 14 13 1 0 0 0 0 M END > (S0337) S0337 > (S0337) 4-Chloro-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine > (S0337) 137438-23-4 > (S0337) HA; HC; PM > (S0337) [1]Benzothieno[2,3-d]pyrimidine, 4-chloro-5,6,7,8-tetrahydro-7-methyl- > (S0337) true $$$$ -ISIS- 11270914432D 11 12 0 0 0 0 0 0 0 0999 V2000 2.6042 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 -0.5042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 2.0833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6500 -0.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 1 1 0 0 0 0 7 6 3 0 0 0 0 8 2 1 0 0 0 0 9 3 1 0 0 0 0 10 5 1 0 0 0 0 11 9 1 0 0 0 0 4 5 1 0 0 0 0 10 11 1 0 0 0 0 M END > (S0338) S0338 > (S0338) 2-Amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile > (S0338) 70291-62-2 > (S0338) AC; AM; HC > (S0338) 4H-Cyclopenta[b]thiophene-3-carbonitrile, 2-amino-5,6-dihydro- > (S0338) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 2.9042 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 -3.1292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -3.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -2.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -2.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -0.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5667 -3.5542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 1.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9125 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9125 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 8 2 0 0 0 0 12 9 2 0 0 0 0 13 9 1 0 0 0 0 14 7 1 0 0 0 0 15 16 1 0 0 0 0 16 13 2 0 0 0 0 17 12 1 0 0 0 0 18 19 1 0 0 0 0 19 8 1 0 0 0 0 20 15 1 0 0 0 0 21 14 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 4 5 1 0 0 0 0 17 15 2 0 0 0 0 M END > (S0339) S0339 > (S0339) Ethyl 2-[(2-chloroacetyl)amino]-4-(4-methoxyphenyl)-3-thiophenecarboxylate > (S0339) 356568-71-3 > (S0339) AM; HA; HC > (S0339) 3-Thiophenecarboxylic acid, 2-[(2-chloroacetyl)amino]-4-(4-methoxyphenyl)-, ethyl ester > (S0339) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 2.1750 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -0.2042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 0.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 2.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 0.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 2.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9833 2.4208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 2.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 3.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 8 2 0 0 0 0 12 9 2 0 0 0 0 13 9 1 0 0 0 0 14 7 1 0 0 0 0 15 18 1 0 0 0 0 16 5 1 0 0 0 0 17 12 1 0 0 0 0 18 13 2 0 0 0 0 19 15 1 0 0 0 0 20 21 1 0 0 0 0 21 8 1 0 0 0 0 22 14 1 0 0 0 0 23 22 1 0 0 0 0 5 3 2 0 0 0 0 17 15 2 0 0 0 0 M END > (S0340) S0340 > (S0340) Ethyl 2-[(2-chloroacetyl)amino]-4-(4-chlorophenyl)-5-methyl-3-thiophenecarboxylate > (S0340) none > (S0340) AC; AM; HA; HC > (S0340) 3-Thiophenecarboxylic acid, 2-[(2-chloroacetyl)amino]-4-(4-chlorophenyl)-5-methyl-, ethyl ester > (S0340) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 2.8167 1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 0.2000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 0.8708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 2.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 2.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1375 3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 9 1 0 0 0 0 13 10 1 0 0 0 0 14 13 1 0 0 0 0 15 12 1 0 0 0 0 3 5 1 0 0 0 0 14 11 1 0 0 0 0 M END > (S0341) S0341 > (S0341) Ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate > (S0341) 4506-71-2 > (S0341) AC; AM; HC > (S0341) 1-Benzothiophene-3-carboxylic acid, 2-amino-4,5,6,7-tetrahydro-, ethyl ester > (S0341) true $$$$ -ISIS- 11270914432D 24 25 0 0 0 0 0 0 0 0999 V2000 2.1417 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 0.1708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.9708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 2.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8042 0.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 2.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -1.8667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 2.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 3.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1833 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 3.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 8 1 0 0 0 0 12 8 2 0 0 0 0 13 9 1 0 0 0 0 14 9 2 0 0 0 0 15 7 1 0 0 0 0 16 17 2 0 0 0 0 17 14 1 0 0 0 0 18 13 2 0 0 0 0 19 21 1 0 0 0 0 20 16 1 0 0 0 0 21 11 1 0 0 0 0 22 15 1 0 0 0 0 23 20 1 0 0 0 0 24 22 1 0 0 0 0 4 5 1 0 0 0 0 16 18 1 0 0 0 0 M END > (S0343) S0343 > (S0343) Ethyl 2-[(3-chloropropanoyl)amino]-4-(4-methoxyphenyl)-3-thiophenecarboxylate > (S0343) 356568-71-3 > (S0343) AC; AM; HA; HC > (S0343) 3-Thiophenecarboxylic acid, 2-[(3-chloro-1-oxopropyl)amino]-4-(4-methoxyphenyl)-, ethyl ester > (S0343) true $$$$ -ISIS- 11270914432D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2417 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9375 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 -0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -0.2125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 0.5875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 2.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 -1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 0.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 2.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 -0.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 3.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7583 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 4 1 0 0 0 0 9 6 1 0 0 0 0 10 7 2 0 0 0 0 11 8 2 0 0 0 0 12 9 2 0 0 0 0 13 3 1 0 0 0 0 14 7 1 0 0 0 0 15 8 1 0 0 0 0 16 17 1 0 0 0 0 17 9 1 0 0 0 0 18 14 1 0 0 0 0 19 15 1 0 0 0 0 20 18 1 0 0 0 0 21 19 1 0 0 0 0 4 3 2 0 0 0 0 M END > (S0344) S0344 > (S0344) Diethyl 5-[(2-chloroacetyl)amino]-3-methyl-2,4-thiophenedicarboxylate > (S0344) 146381-87-5 > (S0344) AC; AM; HA; HC > (S0344) 2,4-Thiophenedicarboxylic acid, 5-[(2-chloroacetyl)amino]-3-methyl-, diethyl ester > (S0344) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 2.6667 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 0.7833 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 2.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 0.1208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 1.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 3.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 3.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 4.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 3 1 0 0 0 0 10 6 1 0 0 0 0 11 7 2 0 0 0 0 12 7 1 0 0 0 0 13 10 1 0 0 0 0 14 13 1 0 0 0 0 15 12 2 0 0 0 0 16 11 1 0 0 0 0 17 15 1 0 0 0 0 5 4 1 0 0 0 0 17 16 2 0 0 0 0 M END > (S0345) S0345 > (S0345) Ethyl 2-amino-4-phenyl-3-thiophenecarboxylate > (S0345) 4815-36-5 > (S0345) AC; AM; HC > (S0345) 3-Thiophenecarboxylic acid, 2-amino-4-phenyl-, ethyl ester > (S0345) true $$$$ -ISIS- 11270914432D 17 17 0 0 0 0 0 0 0 0999 V2000 1.5500 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -2.4292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 -3.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 -3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -0.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 -4.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3125 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 -4.6875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -3.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9792 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 8 2 0 0 0 0 11 7 1 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 15 1 0 0 0 0 15 8 1 0 0 0 0 16 11 1 0 0 0 0 17 16 1 0 0 0 0 5 4 2 0 0 0 0 M END > (S0346) S0346 > (S0346) Ethyl 2-[(2-chloroacetyl)amino]-4,5-dimethyl-3-thiophenecarboxylate > (S0346) 60442-34-4 > (S0346) AC; AM; HA; HC > (S0346) 3-Thiophenecarboxylic acid, 2-[(2-chloroacetyl)amino]-4,5-dimethyl-, ethyl ester > (S0346) true $$$$ -ISIS- 11270914432D 19 21 0 0 0 0 0 0 0 0999 V2000 0.5792 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 0.8833 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.3042 -0.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 -0.1917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 2.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 -0.3417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 6 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 8 2 0 0 0 0 10 3 1 0 0 0 0 11 6 2 0 0 0 0 12 5 1 0 0 0 0 13 8 1 0 0 0 0 14 9 1 0 0 0 0 15 10 2 0 0 0 0 16 10 1 0 0 0 0 17 16 2 0 0 0 0 18 15 1 0 0 0 0 19 17 1 0 0 0 0 7 9 1 0 0 0 0 5 4 2 0 0 0 0 19 18 2 0 0 0 0 M END > (S0347) S0347 > (S0347) 5,6-Dimethyl-3-phenyl-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one > (S0347) 59898-64-5 > (S0347) HC; SH > (S0347) Thieno[2,3-d]pyrimidin-4(1H)-one, 2,3-dihydro-5,6-dimethyl-3-phenyl-2-thioxo- > (S0347) true $$$$ -ISIS- 11270914432D 16 18 0 0 0 0 0 0 0 0999 V2000 1.7542 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4875 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -2.1667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -2.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -1.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 0.1458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 6 2 0 0 0 0 9 8 1 0 0 0 0 10 2 1 0 0 0 0 11 6 1 0 0 0 0 12 10 1 0 0 0 0 13 10 2 0 0 0 0 14 13 1 0 0 0 0 15 12 2 0 0 0 0 16 14 2 0 0 0 0 5 3 1 0 0 0 0 9 7 2 0 0 0 0 16 15 1 0 0 0 0 M END > (S0348) S0348 > (S0348) 4-Chloro-5-phenylthieno[2,3-d]pyrimidine > (S0348) 182198-35-2 > (S0348) HA; HC; PM > (S0348) Thieno[2,3-d]pyrimidine, 4-chloro-5-phenyl- > (S0348) true $$$$ -ISIS- 11270914432D 16 18 0 0 0 0 0 0 0 0999 V2000 1.7042 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 0.2625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -0.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 0.6083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 2.0083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4875 2.1958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3542 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 2.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 2 1 0 0 0 0 8 5 2 0 0 0 0 9 8 1 0 0 0 0 10 4 1 0 0 0 0 11 3 1 0 0 0 0 12 5 1 0 0 0 0 13 10 1 0 0 0 0 14 13 1 0 0 0 0 15 9 1 0 0 0 0 16 14 1 0 0 0 0 6 3 1 0 0 0 0 9 7 2 0 0 0 0 11 14 1 0 0 0 0 M END > (S0349) S0349 > (S0349) 4-Chloro-2,7-dimethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine > (S0349) none > (S0349) HA; HC; PM > (S0349) [1]Benzothieno[2,3-d]pyrimidine, 4-chloro-5,6,7,8-tetrahydro-2,7-dimethyl- > (S0349) true $$$$ -ISIS- 11270914432D 15 17 0 0 0 0 0 0 0 0999 V2000 1.2917 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 0.3500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 -0.2542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 0.6958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5583 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 2.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 2.2833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4083 2.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 9 1 0 0 0 0 9 6 2 0 0 0 0 10 3 1 0 0 0 0 11 4 1 0 0 0 0 12 7 2 0 0 0 0 13 10 1 0 0 0 0 14 11 1 0 0 0 0 15 14 1 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 14 13 1 0 0 0 0 M END > (S0350) S0350 > (S0350) 7-Methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one > (S0350) 95211-71-5 > (S0350) HC > (S0350) [1]Benzothieno[2,3-d]pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-7-methyl- > (S0350) true $$$$ -ISIS- 11270914432D 22 25 0 0 0 0 0 0 0 0999 V2000 3.3000 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -1.4542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6000 -2.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 -1.8000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4500 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3500 -0.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -2.8500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.1333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0042 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8042 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5042 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0542 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 6 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 7 2 0 0 0 0 9 2 1 0 0 0 0 10 7 1 0 0 0 0 11 3 1 0 0 0 0 12 6 2 0 0 0 0 13 8 1 0 0 0 0 14 5 1 0 0 0 0 15 10 1 0 0 0 0 16 15 1 0 0 0 0 17 11 1 0 0 0 0 18 11 2 0 0 0 0 19 16 1 0 0 0 0 20 18 1 0 0 0 0 21 17 2 0 0 0 0 22 20 2 0 0 0 0 9 8 1 0 0 0 0 5 4 2 0 0 0 0 16 13 1 0 0 0 0 22 21 1 0 0 0 0 M END > (S0351) S0351 > (S0351) 7-Methyl-3-phenyl-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one > (S0351) 299919-85-0 > (S0351) HC; SH > (S0351) [1]Benzothieno[2,3-d]pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-2-mercapto-7-methyl-3-phenyl- > (S0351) true $$$$ -ISIS- 11270914432D 19 21 0 0 0 0 0 0 0 0999 V2000 3.3000 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -2.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -1.4542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.4000 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 -1.8000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3500 -0.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8042 -2.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4500 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8167 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.1333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3500 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 8 7 2 0 0 0 0 9 2 1 0 0 0 0 10 7 1 0 0 0 0 11 4 2 0 0 0 0 12 8 1 0 0 0 0 13 6 1 0 0 0 0 14 5 1 0 0 0 0 15 14 1 0 0 0 0 16 15 2 0 0 0 0 17 10 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 9 8 1 0 0 0 0 6 3 2 0 0 0 0 18 12 1 0 0 0 0 M END > (S0352) S0352 > (S0352) 3-Allyl-7-methyl-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one > (S0352) 307512-22-7 > (S0352) HC; SH > (S0352) [1]Benzothieno[2,3-d]pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-2-mercapto-7-methyl-3-(2-propenyl)- > (S0352) true $$$$ -ISIS- 11270914432D 14 15 0 0 0 0 0 0 0 0999 V2000 3.3000 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 -1.8000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -2.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3500 -0.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -1.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.1333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3500 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 2 1 0 0 0 0 10 6 2 0 0 0 0 11 6 1 0 0 0 0 12 7 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 5 4 1 0 0 0 0 8 13 1 0 0 0 0 M END > (S0353) S0353 > (S0353) 2-Amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide > (S0353) 95211-68-0 > (S0353) AC; AM; HC > (S0353) 1-Benzothiophene-3-carboxamide, 2-amino-4,5,6,7-tetrahydro-6-methyl- > (S0353) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 2.3167 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 -1.8000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -2.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 0.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -3.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -1.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 0.1333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5542 -4.1500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 -3.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 3 1 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 7 2 0 0 0 0 12 9 2 0 0 0 0 13 7 1 0 0 0 0 14 8 1 0 0 0 0 15 10 1 0 0 0 0 16 17 1 0 0 0 0 17 9 1 0 0 0 0 18 13 1 0 0 0 0 19 15 1 0 0 0 0 20 18 1 0 0 0 0 3 4 2 0 0 0 0 15 14 1 0 0 0 0 M END > (S0354) S0354 > (S0354) Ethyl 2-[(2-chloroacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate > (S0354) 76981-87-8 > (S0354) AC; AM; HA; HC > (S0354) 1-Benzothiophene-3-carboxylic acid, 2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-6-methyl-, ethyl ester > (S0354) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 0.6542 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 0.4833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 2.1708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 2.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7208 2.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 2.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6500 -0.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 2.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -1.6792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 2.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 1 1 0 0 0 0 9 7 1 0 0 0 0 10 6 1 0 0 0 0 11 7 2 0 0 0 0 12 9 1 0 0 0 0 13 8 2 0 0 0 0 14 11 1 0 0 0 0 15 10 2 0 0 0 0 16 8 1 0 0 0 0 17 18 1 0 0 0 0 18 10 1 0 0 0 0 19 16 1 0 0 0 0 20 19 1 0 0 0 0 4 5 1 0 0 0 0 12 14 2 0 0 0 0 M END > (S0355) S0355 > (S0355) Ethyl 2-[(2-chloroacetyl)amino]-4-(2-thienyl)-3-thiophenecarboxylate > (S0355) 315676-33-6 > (S0355) AC; AM; HA; HC > (S0355) 3-Thiophenecarboxylic acid, 2-[(2-chloroacetyl)amino]-(2-thienyl)-, ethyl ester > (S0355) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 0.6542 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 0.2458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 0.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1375 2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4833 2.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 2.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -0.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 2.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -1.6917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 2.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 2.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 1 1 0 0 0 0 9 6 1 0 0 0 0 10 7 1 0 0 0 0 11 7 2 0 0 0 0 12 8 2 0 0 0 0 13 10 1 0 0 0 0 14 11 1 0 0 0 0 15 9 2 0 0 0 0 16 8 1 0 0 0 0 17 18 1 0 0 0 0 18 9 1 0 0 0 0 19 16 1 0 0 0 0 20 19 1 0 0 0 0 4 5 1 0 0 0 0 13 14 2 0 0 0 0 M END > (S0356) S0356 > (S0356) Ethyl 2-[(2-chloroacetyl)amino]-4-(2-furyl)-3-thiophenecarboxylate > (S0356) 356568-72-4 > (S0356) AC; AM; HA; HC; FU > (S0356) 3-Thiophenecarboxylic acid, 2-[(2-chloroacetyl)amino]-4-(2-furanyl)-, ethyl ester > (S0356) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.3458 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5958 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -0.9167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 1.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 0.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4708 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5958 2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4125 2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 9 1 0 0 0 0 13 10 1 0 0 0 0 14 11 1 0 0 0 0 15 12 1 0 0 0 0 16 13 1 0 0 0 0 3 5 1 0 0 0 0 16 14 1 0 0 0 0 M END > (S0357) S0357 > (S0357) Ethyl 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate > (S0357) 40106-13-6 > (S0357) AC; AM; HC > (S0357) 4H-Cyclohepta[b]thiophene-3-carboxylic acid, 2-amino-5,6,7,8-tetrahydro-, ethyl ester > (S0357) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 2.5667 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -1.8375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 -2.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 -1.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -1.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5875 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 8 2 0 0 0 0 11 7 1 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 15 1 0 0 0 0 15 8 1 0 0 0 0 16 11 1 0 0 0 0 17 12 1 0 0 0 0 18 13 1 0 0 0 0 19 16 1 0 0 0 0 20 18 1 0 0 0 0 4 5 2 0 0 0 0 20 17 1 0 0 0 0 M END > (S0358) S0358 > (S0358) Ethyl 2-[(2-chloroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate > (S0358) 76981-88-9 > (S0358) AC; AM; HA; HC > (S0358) 4H-Cyclohepta[b]thiophene-3-carboxylic acid, 2-[(2-chloroacetyl)amino]-5,6,7,8-tetrahydro-, ethyl ester > (S0358) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 0.8375 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 0.8833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 2.3000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 3.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 1.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 3.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 3.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9875 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1375 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 -1.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 2 2 0 0 0 0 6 1 2 0 0 0 0 7 4 1 0 0 0 0 8 5 1 0 0 0 0 9 3 1 0 0 0 0 10 13 1 0 0 0 0 11 9 2 0 0 0 0 12 9 1 0 0 0 0 13 12 2 0 0 0 0 14 11 1 0 0 0 0 15 10 1 0 0 0 0 7 8 2 0 0 0 0 10 14 2 0 0 0 0 M END > (S0359) S0359 > (S0359) N-(4-Hydroxyphenyl)-2-thiophenecarboxamide > (S0359) 98902-53-5 > (S0359) AC; AM; HC > (S0359) 2-Thiophenecarboxamide, N-(4-hydroxyphenyl)- > (S0359) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 2.2375 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -2.4167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -1.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -1.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 0.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 -4.4167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 8 1 0 0 0 0 11 8 2 0 0 0 0 12 7 1 0 0 0 0 13 4 1 0 0 0 0 14 5 1 0 0 0 0 15 16 1 0 0 0 0 16 10 1 0 0 0 0 17 12 1 0 0 0 0 18 13 1 0 0 0 0 19 14 1 0 0 0 0 20 17 1 0 0 0 0 21 19 1 0 0 0 0 4 5 2 0 0 0 0 21 18 1 0 0 0 0 M END > (S0360) S0360 > (S0360) Ethyl 2-[(3-chloropropanoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate > (S0360) 314244-45-6 > (S0360) AC; AM; HA; HC > (S0360) 4H-Cyclohepta[b]thiophene-3-carboxylic acid, 2-[(3-chloro-1-oxopropyl)amino]-5,6,7,8-tetrahydro-, ethyl ester > (S0360) true $$$$ -ISIS- 11270914432D 15 17 0 0 0 0 0 0 0 0999 V2000 2.2375 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -1.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -2.3542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -1.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 9 1 0 0 0 0 9 7 2 0 0 0 0 10 6 1 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 14 1 0 0 0 0 4 5 2 0 0 0 0 6 8 2 0 0 0 0 13 15 1 0 0 0 0 M END > (S0361) S0361 > (S0361) 4-Chloro-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidine > (S0361) 40106-58-9 > (S0361) HA; HC; PM > (S0361) 5H-Cyclohepta[4,5]thieno[2,3-d]pyrimidine, 4-chloro-6,7,8,9-tetrahydro- > (S0361) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 2.2875 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 -2.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 -1.3875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.3875 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 -1.7292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6292 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 0.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9375 -2.7875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7375 -0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5375 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6292 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 8 2 0 0 0 0 10 4 2 0 0 0 0 11 6 1 0 0 0 0 12 5 1 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 15 8 1 0 0 0 0 16 9 1 0 0 0 0 7 9 1 0 0 0 0 6 3 2 0 0 0 0 M END > (S0362) S0362 > (S0362) 3-Allyl-5,6-dimethyl-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one > (S0362) 51486-16-9 > (S0362) HC; SH > (S0362) Thieno[2,3-d]pyrimidin-4(1H)-one, 2,3-dihydro-5,6-dimethyl-3-(2-propenyl)-2-thioxo- > (S0362) true $$$$ -ISIS- 12091012012D 16 18 0 0 0 0 0 0 0 0999 V2000 2.8000 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 -1.9042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 -2.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -1.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 -0.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 0.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 9 1 0 0 0 0 9 7 2 0 0 0 0 10 6 1 0 0 0 0 11 10 1 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 15 1 0 0 0 0 4 5 2 0 0 0 0 6 8 2 0 0 0 0 14 16 1 0 0 0 0 M END > (S0363) S0363 > (S0363) 4-Hydrazino-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidine > (S0363) 40106-59-0 > (S0363) HC > (S0363) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 1.1542 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 -0.0667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5250 0.7333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 2.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 0.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 2.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -1.3542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 3.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 8 2 0 0 0 0 12 7 1 0 0 0 0 13 14 1 0 0 0 0 14 8 1 0 0 0 0 15 9 1 0 0 0 0 16 9 2 0 0 0 0 17 12 1 0 0 0 0 18 16 1 0 0 0 0 19 15 2 0 0 0 0 20 18 2 0 0 0 0 4 5 1 0 0 0 0 20 19 1 0 0 0 0 M END > (S0364) S0364 > (S0364) Methyl 2-[(2-chloroacetyl)amino]-4-phenyl-3-thiophenecarboxylate > (S0364) none > (S0364) AC; AM; HA; HC > (S0364) 3-Thiophenecarboxylic acid, 2-[(2-chloroacetyl)amino]-4-phenyl-, methyl ester > (S0364) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 1.8667 0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 -0.8667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 0.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 1.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 -0.0667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 1.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6708 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 2.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 2 0 0 0 0 5 2 2 0 0 0 0 6 4 1 0 0 0 0 7 3 1 0 0 0 0 8 1 1 0 0 0 0 9 3 2 0 0 0 0 10 7 1 0 0 0 0 11 9 1 0 0 0 0 12 8 2 0 0 0 0 13 4 1 0 0 0 0 14 8 1 0 0 0 0 15 10 1 0 0 0 0 16 14 1 0 0 0 0 17 16 1 0 0 0 0 6 5 1 0 0 0 0 10 11 2 0 0 0 0 M END > (S0365) S0365 > (S0365) Ethyl 2-amino-4-(5-methyl-2-furyl)-3-thiophenecarboxylate > (S0365) none > (S0365) AC; AM; HC; FU > (S0365) 3-Thiophenecarboxylic acid, 2-amino-4-(5-methyl-2-furanyl)-, ethyl ester > (S0365) true $$$$ -ISIS- 11270914432D 14 16 0 0 0 0 0 0 0 0999 V2000 3.4000 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -1.5375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -0.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 0.6208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 1.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 9 1 0 0 0 0 9 7 2 0 0 0 0 10 6 1 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 5 4 2 0 0 0 0 6 8 2 0 0 0 0 14 13 1 0 0 0 0 M END > (S0366) S0366 > (S0366) 4-Chloro-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine > (S0366) 40493-18-3 > (S0366) HA; HC; PM > (S0366) [1]Benzothieno[2,3-d]pyrimidine, 4-chloro-5,6,7,8-tetrahydro- > (S0366) true $$$$ -ISIS- 11270914432D 12 13 0 0 0 0 0 0 0 0999 V2000 4.1875 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -2.1500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -1.2542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 0.1333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 0.5833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 9 1 0 0 0 0 9 7 2 0 0 0 0 10 6 1 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 5 4 2 0 0 0 0 6 8 2 0 0 0 0 M END > (S0367) S0367 > (S0367) 4-Chloro-5,6-dimethylthieno[2,3-d]pyrimidine > (S0367) 108831-68-1 > (S0367) HA; HC; PM > (S0367) Thieno[2,3-d]pyrimidine, 4-chloro-5,6-dimethyl- > (S0367) true $$$$ -ISIS- 11270914432D 14 16 0 0 0 0 0 0 0 0999 V2000 3.4292 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -1.3167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -0.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9375 0.9708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 1.4208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 -1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6875 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 9 1 0 0 0 0 9 7 2 0 0 0 0 10 6 1 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 4 5 2 0 0 0 0 6 8 2 0 0 0 0 14 13 1 0 0 0 0 M END > (S0368) S0368 > (S0368) 5,6,7,8-Tetrahydro[1]benzothieno[2,3-d]pyrimidine-4(3H)-thione > (S0368) 40277-39-2 > (S0368) HC; SH; PM > (S0368) [1]Benzothieno[2,3-d]pyrimidine-4(3H)-thione, 5,6,7,8-tetrahydro- > (S0368) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 1.5500 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 0.4833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 2.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 1.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 2.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 2 1 0 0 0 0 9 6 2 0 0 0 0 10 6 1 0 0 0 0 11 5 1 0 0 0 0 12 7 2 0 0 0 0 13 7 1 0 0 0 0 14 10 1 0 0 0 0 15 13 2 0 0 0 0 16 12 1 0 0 0 0 17 15 1 0 0 0 0 4 5 1 0 0 0 0 17 16 2 0 0 0 0 M END > (S0369) S0369 > (S0369) Methyl 2-amino-5-methyl-4-phenyl-3-thiophenecarboxylate > (S0369) 350988-88-4 > (S0369) AC; AM; HC > (S0369) 3-Thiophenecarboxylic acid, 2-amino-5-methyl-4-phenyl-, methyl ester > (S0369) true $$$$ -ISIS- 11270914432D 13 14 0 0 0 0 0 0 0 0999 V2000 3.2667 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 -2.3000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -1.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 0.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -0.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5875 0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 10 1 0 0 0 0 13 9 1 0 0 0 0 3 5 1 0 0 0 0 11 12 1 0 0 0 0 M END > (S0370) S0370 > (S0370) Methyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate > (S0370) 184174-80-9 > (S0370) AC; AM; HC > (S0370) 4H-Cyclopenta[b]thiophene-3-carboxylic acid, 2-amino-5,6-dihydro-, methyl ester > (S0370) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 3.5042 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -1.6000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -0.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 1.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6500 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 0.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -3.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 8 1 0 0 0 0 11 8 2 0 0 0 0 12 7 1 0 0 0 0 13 4 1 0 0 0 0 14 5 1 0 0 0 0 15 16 1 0 0 0 0 16 10 1 0 0 0 0 17 12 1 0 0 0 0 18 13 1 0 0 0 0 19 14 1 0 0 0 0 20 17 1 0 0 0 0 4 5 2 0 0 0 0 19 18 1 0 0 0 0 M END > (S0371) S0371 > (S0371) Ethyl 2-[(3-chloropropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate > (S0371) 60442-45-7 > (S0371) AC; AM; HA; HC > (S0371) 1-Benzothiophene-3-carboxylic acid, 2-[(3-chloro-1-oxopropyl)amino]-4,5,6,7-tetrahydro-, ethyl ester > (S0371) true $$$$ -ISIS- 11270914432D 25 26 0 0 0 0 0 0 0 0999 V2000 2.1292 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 -0.2125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4625 -0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 0.5875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 2.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 0.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 2.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 0.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 2.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6625 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4875 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1958 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 3.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 8 2 0 0 0 0 10 6 1 0 0 0 0 11 9 1 0 0 0 0 12 16 1 0 0 0 0 13 8 1 0 0 0 0 14 7 2 0 0 0 0 15 10 2 0 0 0 0 16 13 2 0 0 0 0 17 7 1 0 0 0 0 18 11 1 0 0 0 0 19 12 1 0 0 0 0 20 21 1 0 0 0 0 21 10 1 0 0 0 0 22 17 1 0 0 0 0 23 18 1 0 0 0 0 24 19 1 0 0 0 0 25 22 1 0 0 0 0 4 5 1 0 0 0 0 11 12 2 0 0 0 0 M END > (S0372) S0372 > (S0372) Ethyl 2-[(2-chloroacetyl)amino]-4-(3,4-dimethoxyphenyl)-3-thiophenecarboxylate > (S0372) 304863-82-9 > (S0372) AC; AM; HA; HC > (S0372) 3-Thiophenecarboxylic acid, 2-[(2-chloroacetyl)amino]-4-(3,4-dimethoxyphenyl)-, ethyl ester > (S0372) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 1.2750 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 -0.5250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 0.1583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 2.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 1.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 1.5625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7833 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 7 3 0 0 0 0 9 6 1 0 0 0 0 10 9 2 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 13 14 1 0 0 0 0 14 9 1 0 0 0 0 15 11 1 0 0 0 0 16 12 1 0 0 0 0 17 16 1 0 0 0 0 4 5 2 0 0 0 0 17 15 1 0 0 0 0 M END > (S0373) S0373 > (S0373) 2-Chloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide > (S0373) 315684-12-9 > (S0373) AC; AM; HA; HC > (S0373) Acetamide, 2-chloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)- > (S0373) true $$$$ -ISIS- 11270914432D 13 13 0 0 0 0 0 0 0 0999 V2000 0.5917 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 -0.3500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2000 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 1.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 0.2583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 2.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 1.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 9 1 0 0 0 0 13 12 1 0 0 0 0 3 5 1 0 0 0 0 M END > (S0374) S0374 > (S0374) Ethyl 2-amino-4,5-dimethyl-3-thiophenecarboxylate > (S0374) 4815-24-1 > (S0374) AC; AM; HC > (S0374) 3-Thiophenecarboxylic acid, 2-amino-4,5-dimethyl-, ethyl ester > (S0374) true $$$$ -ISIS- 11270914432D 17 19 0 0 0 0 0 0 0 0999 V2000 2.8625 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -2.1917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -2.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 -1.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 0.1208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3125 1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 6 2 0 0 0 0 9 2 1 0 0 0 0 10 8 1 0 0 0 0 11 6 1 0 0 0 0 12 9 1 0 0 0 0 13 9 2 0 0 0 0 14 13 1 0 0 0 0 15 12 2 0 0 0 0 16 14 2 0 0 0 0 17 16 1 0 0 0 0 5 3 1 0 0 0 0 10 7 2 0 0 0 0 16 15 1 0 0 0 0 M END > (S0375) S0375 > (S0375) 5-(4-Methylphenyl)thieno[2,3-d]pyrimidine-4(3H)-thione > (S0375) 307512-34-1 > (S0375) HC; SH; PM > (S0375) Thieno[2,3-d]pyrimidine-4(3H)-thione, 5-(4-methylphenyl)- > (S0375) true $$$$ -ISIS- 11270914432D 12 13 0 0 0 0 0 0 0 0999 V2000 2.9167 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -1.1292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6375 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -1.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -0.0417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 1.2083 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 9 1 0 0 0 0 9 7 2 0 0 0 0 10 6 1 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 5 4 2 0 0 0 0 6 8 2 0 0 0 0 M END > (S0376) S0376 > (S0376) 5,6-Dimethylthieno[2,3-d]pyrimidine-4(3H)-thione > (S0376) 307512-33-0 > (S0376) HC; SH; PM > (S0376) Thieno[2,3-d]pyrimidine-4(3H)-thione, 5,6-dimethyl- > (S0376) true $$$$ -ISIS- 11270914432D 18 20 0 0 0 0 0 0 0 0999 V2000 2.9250 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 -1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -2.2042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 -2.3542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -1.1125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 0.1333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 2.2833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 10 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 6 1 0 0 0 0 12 9 2 0 0 0 0 13 9 1 0 0 0 0 14 16 1 0 0 0 0 15 4 1 0 0 0 0 16 13 2 0 0 0 0 17 12 1 0 0 0 0 18 14 1 0 0 0 0 4 3 2 0 0 0 0 8 6 2 0 0 0 0 14 17 2 0 0 0 0 M END > (S0377) S0377 > (S0377) 5-(4-Chlorophenyl)-6-methylthieno[2,3-d]pyrimidine-4(3H)-thione > (S0377) 500198-74-3 > (S0377) HA; HC; SH; PM > (S0377) Thieno[2,3-d]pyrimidine-4(3H)-thione, 5-(4-chlorophenyl)-6-methyl- > (S0377) true $$$$ -ISIS- 11270914432D 23 26 0 0 0 0 0 0 0 0999 V2000 0.3042 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 0.4083 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.3042 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 -0.8292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4875 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4875 -0.6792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -0.8292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5375 1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4375 2.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 3.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 7 2 0 0 0 0 10 2 1 0 0 0 0 11 6 2 0 0 0 0 12 5 1 0 0 0 0 13 7 1 0 0 0 0 14 10 1 0 0 0 0 15 10 2 0 0 0 0 16 13 2 0 0 0 0 17 13 1 0 0 0 0 18 15 1 0 0 0 0 19 16 1 0 0 0 0 20 17 2 0 0 0 0 21 14 2 0 0 0 0 22 18 2 0 0 0 0 23 20 1 0 0 0 0 8 9 1 0 0 0 0 5 4 2 0 0 0 0 23 19 2 0 0 0 0 22 21 1 0 0 0 0 M END > (S0378) S0378 > (S0378) 3,5-Diphenyl-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one > (S0378) 142465-09-6 > (S0378) HC; SH > (S0378) Thieno[2,3-d]pyrimidin-4(1H)-one, 2,3-dihydro-3,5-diphenyl-2-thioxo- > (S0378) true $$$$ -ISIS- 12091012012D 20 22 0 0 0 0 0 0 0 0999 V2000 0.5042 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 -1.0417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 0.1958 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.9292 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5333 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 -0.8792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 1.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 1.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5333 2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -1.0417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9833 2.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 9 2 1 0 0 0 0 10 7 2 0 0 0 0 11 8 1 0 0 0 0 12 8 2 0 0 0 0 13 11 1 0 0 0 0 14 4 2 0 0 0 0 15 12 1 0 0 0 0 16 6 1 0 0 0 0 17 5 1 0 0 0 0 18 17 1 0 0 0 0 19 18 2 0 0 0 0 20 13 1 0 0 0 0 9 10 1 0 0 0 0 6 3 2 0 0 0 0 13 15 2 0 0 0 0 M END > (S0379) S0379 > (S0379) 5-(5-Methyl-2-furyl)-3-phenyl-2-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one > (S0379) 442865-24-9 > (S0379) HC > (S0379) true $$$$ -ISIS- 07201111452D 22 24 0 0 0 0 0 0 0 0999 V2000 2.3667 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0875 -3.2667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0875 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.0292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.8000 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 -3.1167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0875 -0.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 -3.2667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2167 -0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2458 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 7 2 0 0 0 0 10 7 1 0 0 0 0 11 4 2 0 0 0 0 12 6 1 0 0 0 0 13 5 1 0 0 0 0 14 13 1 0 0 0 0 15 10 2 0 0 0 0 16 10 1 0 0 0 0 17 14 2 0 0 0 0 18 19 1 0 0 0 0 19 16 2 0 0 0 0 20 15 1 0 0 0 0 21 18 1 0 0 0 0 22 21 1 0 0 0 0 8 9 1 0 0 0 0 6 3 2 0 0 0 0 18 20 2 0 0 0 0 M END > (S0380) S0380 > (S0380) 3-Allyl-5-(4-methoxyphenyl)-2-sulfanylthieno[2,3-d]pyrimidin-4(3H)-one > (S0380) 307512-27-2 > (S0380) HC; SH > (S0380) true $$$$ -ISIS- 11270914432D 12 13 0 0 0 0 0 0 0 0999 V2000 0.4417 0.7833 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.2667 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 1.5708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 2.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 1.5708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 0.1125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 6 2 0 0 0 0 10 9 1 0 0 0 0 11 8 2 0 0 0 0 12 10 2 0 0 0 0 4 3 1 0 0 0 0 12 11 1 0 0 0 0 M END > (S0381) S0381 > (S0381) 1-phenyl-1H-tetrazole-5-thiol > (S0381) 86-93-1 > (S0381) HC; SH; T > (S0381) 1H-tetrazole, 1-phenyl-5-thiol > (S0381) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 3.5042 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -1.6000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -0.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 1.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6500 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 0.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -2.8875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 8 2 0 0 0 0 11 7 1 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 15 1 0 0 0 0 15 8 1 0 0 0 0 16 11 1 0 0 0 0 17 12 1 0 0 0 0 18 13 1 0 0 0 0 19 16 1 0 0 0 0 5 4 2 0 0 0 0 17 18 1 0 0 0 0 M END > (S0382) S0382 > (S0382) Ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate > (S0382) 60442-41-3 > (S0382) AC; AM; HA; HC > (S0382) 1-Benzothiophene-3-carboxylic acid, 2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-, ethyl ester > (S0382) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 0.6042 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 -0.8792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -0.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 1.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 1.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 1.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9125 1.2083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9250 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 2.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 8 1 0 0 0 0 11 8 2 0 0 0 0 12 7 1 0 0 0 0 13 4 1 0 0 0 0 14 5 1 0 0 0 0 15 16 1 0 0 0 0 16 10 1 0 0 0 0 17 14 1 0 0 0 0 18 12 1 0 0 0 0 5 4 2 0 0 0 0 13 17 1 0 0 0 0 M END > (S0383) S0383 > (S0383) Methyl 2-[(3-chloropropanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate > (S0383) 551910-46-4 > (S0383) AC; AM; HA; HC > (S0383) 4H-Cyclopenta[b]thiophene-3-carboxylic acid, 2-[(3-chloro-1-oxopropyl)amino]-5,6-dihydro-, methyl ester > (S0383) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 2.8042 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 -2.6542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 -1.9917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 0.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 -0.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 -0.5667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 7 3 0 0 0 0 9 6 1 0 0 0 0 10 9 2 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 13 14 1 0 0 0 0 14 9 1 0 0 0 0 15 12 1 0 0 0 0 5 4 2 0 0 0 0 11 15 1 0 0 0 0 M END > (S0384) S0384 > (S0384) 2-Chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide > (S0384) 304685-87-8 > (S0384) AC; AM; HA; HC > (S0384) 2-Chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide > (S0384) true $$$$ -ISIS- 11270914432D 12 13 0 0 0 0 0 0 0 0999 V2000 2.7167 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 0.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 1.4833 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 0.8083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 1.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 4 2 0 0 0 0 7 1 1 0 0 0 0 8 5 2 0 0 0 0 9 6 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 11 1 0 0 0 0 5 4 1 0 0 0 0 10 9 2 0 0 0 0 M END > (S0385) S0385 > (S0385) 6-Methoxy-1,3-benzothiazol-2-ylamine > (S0385) 1747-60-0 > (S0385) AM; HC > (S0385) 2-Benzothiazolamine, 6-methoxy- > (S0385) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 1.1125 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 0.9458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 0.3333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 1.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 2.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -1.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 -1.5917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 3.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 7 3 0 0 0 0 9 6 1 0 0 0 0 10 9 1 0 0 0 0 11 9 2 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 15 1 0 0 0 0 15 10 1 0 0 0 0 16 12 1 0 0 0 0 17 13 1 0 0 0 0 5 4 2 0 0 0 0 16 17 1 0 0 0 0 M END > (S0386) S0386 > (S0386) 3-Chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide > (S0386) 58125-41-0 > (S0386) AC; AM; HA; HC > (S0386) Propanamide, 3-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)- > (S0386) true $$$$ -ISIS- 11270914432D 12 13 0 0 0 0 0 0 0 0999 V2000 2.8042 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 -0.8375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 0.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -1.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 1 1 0 0 0 0 7 6 3 0 0 0 0 8 2 1 0 0 0 0 9 3 1 0 0 0 0 10 5 1 0 0 0 0 11 9 1 0 0 0 0 12 11 1 0 0 0 0 5 4 1 0 0 0 0 10 12 1 0 0 0 0 M END > (S0387) S0387 > (S0387) 2-Amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile > (S0387) 4651-91-6 > (S0387) AC; AM; HC > (S0387) 1-Benzothiophene-3-carbonitrile, 2-amino-4,5,6,7-tetrahydro- > (S0387) true $$$$ -ISIS- 11270914432D 13 14 0 0 0 0 0 0 0 0999 V2000 -0.1000 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 0.8000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9958 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 1.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 7 3 1 0 0 0 0 8 3 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 8 1 0 0 0 0 13 7 2 0 0 0 0 5 6 2 0 0 0 0 11 13 1 0 0 0 0 M END > (S0400) S0400 > (S0400) 4-(2-Thienyl)benzaldehyde > (S0400) 107834-03-7 > (S0400) AK; HC > (S0400) Benzaldehyde, 4-(2-thienyl)- > (S0400) true $$$$ -ISIS- 07201111452D 13 14 0 0 0 0 0 0 0 0999 V2000 -0.0875 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 -0.4542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8375 0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 1.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 1.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 5 2 0 0 0 0 7 3 1 0 0 0 0 8 3 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 8 1 0 0 0 0 13 7 2 0 0 0 0 6 2 1 0 0 0 0 11 13 1 0 0 0 0 M END > (S0401) S0401 > (S0401) 4-(3-Thienyl)benzaldehyde > (S0401) 157730-74-0 > (S0401) AK; HC > (S0401) true $$$$ -ISIS- 07201111452D 19 21 0 0 0 0 0 0 0 0999 V2000 2.0292 2.0333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4542 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 2.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 2.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3042 0.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2875 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 2.0583 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 3.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6375 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6583 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 9 1 0 0 0 0 6 2 2 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 5 1 0 0 0 0 11 1 1 0 0 0 0 12 11 1 0 0 0 0 13 4 1 0 0 0 0 14 3 1 0 0 0 0 15 10 2 0 0 0 0 16 10 1 0 0 0 0 17 16 2 0 0 0 0 18 15 1 0 0 0 0 19 17 1 0 0 0 0 14 13 1 0 0 0 0 8 5 2 0 0 0 0 18 19 2 0 0 0 0 M END > (S0407) S0407 > (S0407) 2-[1,1'-Biphenyl]-4-yl-2-(bromomethyl)-1,3-dioxolane > (S0407) - > (S0407) HA; HC > (S0407) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 1.3792 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 0.8958 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.5167 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4125 -0.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -1.8917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 3.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 6 2 0 0 0 0 9 7 2 0 0 0 0 10 7 1 0 0 0 0 11 2 1 0 0 0 0 12 4 1 0 0 0 0 13 10 2 0 0 0 0 14 9 1 0 0 0 0 15 13 1 0 0 0 0 16 17 1 0 0 0 0 17 6 1 0 0 0 0 18 15 1 0 0 0 0 3 4 1 0 0 0 0 14 15 2 0 0 0 0 M END > (S0436) S0436 > (S0436) 2-Chloro-1-[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]-1-ethanone > (S0436) 300557-74-8 > (S0436) AK; HA; HC; PY > (S0436) 1-Ethanone, 2-chloro-1-[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]- > (S0436) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 3.0042 -1.4500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6667 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 1.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 -2.2542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 1.0708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7167 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -3.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 6 2 0 0 0 0 9 7 2 0 0 0 0 10 2 1 0 0 0 0 11 4 1 0 0 0 0 12 8 1 0 0 0 0 13 15 1 0 0 0 0 14 6 1 0 0 0 0 15 7 1 0 0 0 0 16 8 1 0 0 0 0 17 14 2 0 0 0 0 18 17 1 0 0 0 0 3 5 1 0 0 0 0 18 16 2 0 0 0 0 M END > (S0439) S0439 > (S0439) 2-Chloro-1-[1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1-ethanone > (S0439) 565170-64-1 > (S0439) AK; FL; HA; HC; PY > (S0439) 1-Ethanone, 2-chloro-1-[1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]- > (S0439) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 1.2792 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5125 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 1.1500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.3167 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 2.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 3.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 -1.8625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 3.4458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 6 2 0 0 0 0 9 7 1 0 0 0 0 10 7 2 0 0 0 0 11 2 1 0 0 0 0 12 14 2 0 0 0 0 13 4 1 0 0 0 0 14 10 1 0 0 0 0 15 9 2 0 0 0 0 16 12 1 0 0 0 0 17 18 1 0 0 0 0 18 6 1 0 0 0 0 4 3 1 0 0 0 0 15 12 1 0 0 0 0 M END > (S0440) S0440 > (S0440) 2-Chloro-1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1-ethanone > (S0440) 571159-05-2 > (S0440) AK; HA; HC; PY > (S0440) 1-Ethanone, 2-chloro-1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]- > (S0440) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 2.4792 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -0.0500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.4000 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 2.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 2.4708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 6 2 0 0 0 0 9 2 1 0 0 0 0 10 4 1 0 0 0 0 11 12 1 0 0 0 0 12 6 1 0 0 0 0 13 7 1 0 0 0 0 14 7 2 0 0 0 0 15 14 1 0 0 0 0 16 13 2 0 0 0 0 17 15 2 0 0 0 0 4 3 1 0 0 0 0 16 17 1 0 0 0 0 M END > (S0443) S0443 > (S0443) 2-Chloro-1-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)-1-ethanone > (S0443) 304685-85-6 > (S0443) AK; HA; HC; PY > (S0443) 1-Ethanone, 2-chloro-1-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)- > (S0443) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 0.9167 1.1875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.2667 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 3.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 3.4458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 8 1 0 0 0 0 10 6 1 0 0 0 0 11 13 1 0 0 0 0 12 7 2 0 0 0 0 13 10 2 0 0 0 0 14 3 1 0 0 0 0 15 4 1 0 0 0 0 16 17 1 0 0 0 0 17 7 1 0 0 0 0 18 9 1 0 0 0 0 19 11 1 0 0 0 0 2 5 1 0 0 0 0 11 9 2 0 0 0 0 M END > (S0444) S0444 > (S0444) 2-Chloro-1-[1-(3,4-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1-ethanone > (S0444) 568559-39-7 > (S0444) AK; HA; HC; PY > (S0444) 1-Ethanone, 2-chloro-1-[1-(3,4-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]- > (S0444) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 1.2667 2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 1.2458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.3417 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 2.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3875 3.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 3.4583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 2.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -1.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 6 2 0 0 0 0 9 7 1 0 0 0 0 10 7 2 0 0 0 0 11 2 1 0 0 0 0 12 4 1 0 0 0 0 13 14 2 0 0 0 0 14 10 1 0 0 0 0 15 9 2 0 0 0 0 16 17 1 0 0 0 0 17 6 1 0 0 0 0 18 13 1 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 4 3 1 0 0 0 0 15 13 1 0 0 0 0 M END > (S0447) S0447 > (S0447) 2-Chloro-1-[1-(4-ethoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1-ethanone > (S0447) 315710-86-2 > (S0447) AK; HA; HC; PY > (S0447) 1-Ethanone, 2-chloro-1-[1-(4-ethoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]- > (S0447) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 2.4667 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -0.5500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.6375 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 1.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -3.2000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 1.4708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 6 2 0 0 0 0 9 7 1 0 0 0 0 10 7 2 0 0 0 0 11 2 1 0 0 0 0 12 14 2 0 0 0 0 13 4 1 0 0 0 0 14 10 1 0 0 0 0 15 9 2 0 0 0 0 16 12 1 0 0 0 0 17 18 1 0 0 0 0 18 6 1 0 0 0 0 4 3 1 0 0 0 0 12 15 1 0 0 0 0 M END > (S0448) S0448 > (S0448) 2-Chloro-1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1-ethanone > (S0448) 304685-89-0 > (S0448) AK; FL; HA; HC; PY > (S0448) 1-Ethanone, 2-chloro-1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]- > (S0448) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 2.4792 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -0.6000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.6667 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 2.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 0.5208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -2.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 6 2 0 0 0 0 8 3 1 0 0 0 0 9 2 1 0 0 0 0 10 5 1 0 0 0 0 11 12 1 0 0 0 0 12 6 1 0 0 0 0 13 14 1 0 0 0 0 14 8 1 0 0 0 0 15 13 1 0 0 0 0 5 3 1 0 0 0 0 M END > (S0449) S0449 > (S0449) 2-Chloro-1-[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1-ethanone > (S0449) 379241-47-1 > (S0449) AK; HA; HC; PY > (S0449) 1-Ethanone, 2-chloro-1-[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]- > (S0449) true $$$$ -ISIS- 11270914432D 19 21 0 0 0 0 0 0 0 0999 V2000 2.0042 1.4625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.1708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 3.2458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.6083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 5 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 7 1 0 0 0 0 10 7 2 0 0 0 0 11 8 1 0 0 0 0 12 9 2 0 0 0 0 13 10 1 0 0 0 0 14 13 2 0 0 0 0 15 5 2 0 0 0 0 16 6 2 0 0 0 0 17 14 1 0 0 0 0 18 15 1 0 0 0 0 19 18 2 0 0 0 0 6 4 1 0 0 0 0 14 12 1 0 0 0 0 16 19 1 0 0 0 0 M END > (S0452) S0452 > (S0452) 1-Hydrazino-4-(4-methylphenyl)phthalazine > (S0452) 76972-85-5 > (S0452) AM; HC; PT > (S0452) Phthalazine, 1-hydrazino-4-(4-methylphenyl)- > (S0452) true $$$$ -ISIS- 11270914432D 19 21 0 0 0 0 0 0 0 0999 V2000 2.0292 1.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 2.1458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 3.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 3.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -1.8667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 5 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 7 1 0 0 0 0 10 7 2 0 0 0 0 11 14 2 0 0 0 0 12 8 1 0 0 0 0 13 9 2 0 0 0 0 14 10 1 0 0 0 0 15 11 1 0 0 0 0 16 5 2 0 0 0 0 17 6 2 0 0 0 0 18 16 1 0 0 0 0 19 18 2 0 0 0 0 6 4 1 0 0 0 0 11 13 1 0 0 0 0 17 19 1 0 0 0 0 M END > (S0453) S0453 > (S0453) 1-(4-Fluorophenyl)-4-hydrazinophthalazine > (S0453) 356569-72-7 > (S0453) AM; FL; HC; PT > (S0453) Phthalazine, 1-(4-fluorophenyl)-4-hydrazino- > (S0453) true $$$$ -ISIS- 11270914432D 18 20 0 0 0 0 0 0 0 0999 V2000 2.2125 1.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 1.8333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 3.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 3.4833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 5 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 8 1 0 0 0 0 10 5 2 0 0 0 0 11 6 2 0 0 0 0 12 7 2 0 0 0 0 13 7 1 0 0 0 0 14 10 1 0 0 0 0 15 14 2 0 0 0 0 16 13 2 0 0 0 0 17 12 1 0 0 0 0 18 16 1 0 0 0 0 4 6 1 0 0 0 0 17 18 2 0 0 0 0 11 15 1 0 0 0 0 M END > (S0454) S0454 > (S0454) 1-Hydrazino-4-phenylphthalazine > (S0454) 86427-78-3 > (S0454) AM; HC; PT > (S0454) Phthalazine, 1-hydrazino-4-phenyl- > (S0454) true $$$$ -ISIS- 11270914432D 17 19 0 0 0 0 0 0 0 0999 V2000 2.4792 1.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 2.0458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 3.2708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 5 1 0 0 0 0 7 2 1 0 0 0 0 8 5 1 0 0 0 0 9 4 2 0 0 0 0 10 6 2 0 0 0 0 11 7 1 0 0 0 0 12 7 2 0 0 0 0 13 9 1 0 0 0 0 14 10 1 0 0 0 0 15 12 1 0 0 0 0 16 11 2 0 0 0 0 17 15 2 0 0 0 0 6 4 1 0 0 0 0 14 13 2 0 0 0 0 17 16 1 0 0 0 0 M END > (S0455) S0455 > (S0455) 1-Chloro-4-phenylphthalazine > (S0455) 10132-01-1 > (S0455) HA; HC; PT > (S0455) Phthalazine, 1-chloro-4-phenyl- > (S0455) true $$$$ -ISIS- 11270914432D 18 20 0 0 0 0 0 0 0 0999 V2000 2.2917 1.6958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 2.4583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 3.5875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 2.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 5 1 0 0 0 0 7 2 1 0 0 0 0 8 7 2 0 0 0 0 9 7 1 0 0 0 0 10 5 1 0 0 0 0 11 8 1 0 0 0 0 12 9 2 0 0 0 0 13 12 1 0 0 0 0 14 4 2 0 0 0 0 15 6 2 0 0 0 0 16 13 1 0 0 0 0 17 14 1 0 0 0 0 18 15 1 0 0 0 0 4 6 1 0 0 0 0 17 18 2 0 0 0 0 11 13 2 0 0 0 0 M END > (S0456) S0456 > (S0456) 1-Chloro-4-(4-methylphenyl)phthalazine > (S0456) 76972-35-5 > (S0456) HA; HC; PT > (S0456) Phthalazine, 1-chloro-4-(4-methylphenyl)- > (S0456) true $$$$ -ISIS- 11270914432D 18 20 0 0 0 0 0 0 0 0999 V2000 2.3167 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 2.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 2.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 3.5833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 -1.8500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2208 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2208 2.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 5 1 0 0 0 0 7 2 1 0 0 0 0 8 7 2 0 0 0 0 9 7 1 0 0 0 0 10 5 1 0 0 0 0 11 13 1 0 0 0 0 12 8 1 0 0 0 0 13 9 2 0 0 0 0 14 11 1 0 0 0 0 15 4 2 0 0 0 0 16 6 2 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 4 6 1 0 0 0 0 12 11 2 0 0 0 0 17 18 2 0 0 0 0 M END > (S0457) S0457 > (S0457) 1-Chloro-4-(4-fluorophenyl)phthalazine > (S0457) 155937-28-3 > (S0457) FL; HA; HC; PT > (S0457) Phthalazine, 1-chloro-4-(4-fluorophenyl)- > (S0457) true $$$$ -ISIS- 11270914432D 19 21 0 0 0 0 0 0 0 0999 V2000 1.7542 1.6958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 2.4583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 3.5875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1625 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1625 2.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4125 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 2 0 0 0 0 7 6 1 0 0 0 0 8 5 1 0 0 0 0 9 8 2 0 0 0 0 10 12 2 0 0 0 0 11 5 2 0 0 0 0 12 11 1 0 0 0 0 13 6 1 0 0 0 0 14 4 2 0 0 0 0 15 7 2 0 0 0 0 16 9 1 0 0 0 0 17 10 1 0 0 0 0 18 14 1 0 0 0 0 19 15 1 0 0 0 0 7 4 1 0 0 0 0 19 18 2 0 0 0 0 9 10 1 0 0 0 0 M END > (S0458) S0458 > (S0458) 1-Chloro-4-(3,4-dimethylphenyl)phthalazine > (S0458) 129842-38-2 > (S0458) HA; HC; PT > (S0458) Phthalazine, 1-chloro-4-(3,4-dimethylphenyl)- > (S0458) true $$$$ -ISIS- 11270914432D 17 19 0 0 0 0 0 0 0 0999 V2000 2.2917 1.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 2.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5625 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5625 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 5 1 0 0 0 0 7 2 1 0 0 0 0 8 5 2 0 0 0 0 9 4 2 0 0 0 0 10 6 2 0 0 0 0 11 7 1 0 0 0 0 12 7 2 0 0 0 0 13 9 1 0 0 0 0 14 10 1 0 0 0 0 15 12 1 0 0 0 0 16 11 2 0 0 0 0 17 15 2 0 0 0 0 4 6 1 0 0 0 0 13 14 2 0 0 0 0 17 16 1 0 0 0 0 M END > (S0459) S0459 > (S0459) 4-Phenyl-1(2H)-phthalazinone > (S0459) 5004-45-5 > (S0459) HC > (S0459) 1(2H)-Phthalazinone, 4-phenyl- > (S0459) true $$$$ -ISIS- 11270914432D 10 11 0 0 0 0 0 0 0 0999 V2000 2.1792 -1.0042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.3500 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -1.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -1.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -2.4000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 2 1 0 0 0 0 9 6 2 0 0 0 0 10 9 1 0 0 0 0 3 4 1 0 0 0 0 7 10 2 0 0 0 0 M END > (S0460) S0460 > (S0460) [1,2,4]Triazolo[4,3-a]pyridine-3-thiol > (S0460) 6952-68-7 > (S0460) HC; SH > (S0460) [1,2,4]Triazolo[4,3-a]pyridine-3-thiol > (S0460) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.6583 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 0.4583 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.9292 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 1.2833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2125 1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 2.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 -0.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0875 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0875 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 2.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 -0.7792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 8 1 0 0 0 0 4 3 1 0 0 0 0 5 1 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 10 2 2 0 0 0 0 11 4 2 0 0 0 0 12 7 1 0 0 0 0 13 7 1 0 0 0 0 14 5 1 0 0 0 0 15 6 2 0 0 0 0 16 15 1 0 0 0 0 17 5 1 0 0 0 0 18 15 1 0 0 0 0 19 4 1 0 0 0 0 14 16 2 0 0 0 0 9 3 1 0 0 0 0 M END > (S0474) S0474 > (S0474) 1-[4-(5-Fluoro-2-hydroxybenzoyl)-1-piperidinyl]-1-ethanone > (S0474) 84162-84-5 > (S0474) AK; AM; FL; HC; PD > (S0474) Methanone, (1-acetyl-4-piperidinyl)(5-fluoro-2-hydroxyphenyl)- > (S0474) true $$$$ -ISIS- 11270914432D 17 17 0 0 0 0 0 0 0 0999 V2000 0.1542 1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 2.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 0.6708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 1.5125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2833 1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2833 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 2.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 -0.5667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 -0.9917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 15 1 0 0 0 0 7 2 1 0 0 0 0 8 3 1 0 0 0 0 9 4 2 0 0 0 0 10 9 1 0 0 0 0 11 3 1 0 0 0 0 12 9 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 7 1 0 0 0 0 17 7 1 0 0 0 0 8 10 2 0 0 0 0 6 14 1 0 0 0 0 M END > (S0475) S0475 > (S0475) (5-Fluoro-2-hydroxyphenyl)(4-piperidinyl)methanone hydrochloride > (S0475) 1182284-28-1 > (S0475) AK; AM; FL; HC; PD > (S0475) Methanone, (5-fluoro-2-hydroxyphenyl)4-piperidinyl-, hydrochloride > (S0475) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 2.3417 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 0.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 2.1875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8417 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1292 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 2.7958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1292 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 -1.0625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2958 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 2 2 0 0 0 0 7 1 1 0 0 0 0 8 5 2 0 0 0 0 9 6 1 0 0 0 0 10 7 1 0 0 0 0 11 9 2 0 0 0 0 13 9 1 0 0 0 0 14 7 1 0 0 0 0 15 13 1 0 0 0 0 5 4 1 0 0 0 0 8 11 1 0 0 0 0 M END > (S0476) S0476 > (S0476) 1-(5-Methoxy-1-benzofuran-3-yl)-1-ethanamine hydrochloride > (S0476) 317375-60-3 > (S0476) AM; HC; BF > (S0476) 3-Benzofuranmethanamine, 5-methoxy-alpha-methyl-, hydrochloride > (S0476) true $$$$ -ISIS- 11270914432D 14 14 0 0 0 0 0 0 0 0999 V2000 1.8917 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 0.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 2.1958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3917 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3125 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 2.7958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3125 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 -1.0625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 2 2 0 0 0 0 7 1 1 0 0 0 0 8 5 2 0 0 0 0 9 6 1 0 0 0 0 10 7 1 0 0 0 0 11 9 2 0 0 0 0 13 9 1 0 0 0 0 14 7 1 0 0 0 0 5 4 1 0 0 0 0 8 11 1 0 0 0 0 M END > (S0477) S0477 > (S0477) 3-(1-Aminoethyl)-1-benzofuran-5-ol hydrochloride > (S0477) 1182284-34-9 > (S0477) AM; HC; BF > (S0477) 5-Benzofuranol, 3-(1-aminoethyl)-, hydrochloride > (S0477) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 2.5500 1.9208 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.8292 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2875 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 0.6708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3000 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 2.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7625 1.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 -0.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 0.2708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7208 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7208 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 4 2 0 0 0 0 6 2 1 0 0 0 0 7 13 1 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 3 1 0 0 0 0 11 7 1 0 0 0 0 12 4 1 0 0 0 0 13 12 2 0 0 0 0 14 6 1 0 0 0 0 15 1 1 0 0 0 0 16 10 1 0 0 0 0 17 11 1 0 0 0 0 7 3 2 0 0 0 0 16 17 1 0 0 0 0 M END > (S0481) S0481 > (S0481) 1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(methylsulfonyl)-1-ethanamine > (S0481) 885268-08-6 > (S0481) AM; HC > (S0481) 1,4-Benzodioxin-6-methanamine, 2,3-dihydro-alpha-[(methylsulfonyl)methyl]- > (S0481) true $$$$ -ISIS- 11270914432D 16 16 0 0 0 0 0 0 0 0999 V2000 2.2292 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 0.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 2.1833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7292 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 2.8083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -1.0667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7000 1.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 2.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 3 2 0 0 0 0 7 1 1 0 0 0 0 8 5 2 0 0 0 0 9 6 1 0 0 0 0 10 2 1 0 0 0 0 11 7 1 0 0 0 0 12 9 2 0 0 0 0 14 9 1 0 0 0 0 15 7 1 0 0 0 0 16 14 1 0 0 0 0 5 4 1 0 0 0 0 8 12 1 0 0 0 0 M END > (S0482) S0482 > (S0482) 1-(5-Methoxy-2-methyl-1-benzofuran-3-yl)-1-ethanamine hydrochloride > (S0482) 1182284-36-1 > (S0482) AM; HC; BF > (S0482) 3-Benzofuranmethanamine, 5-methoxy-alpha,2-dimethyl-, hydrochloride > (S0482) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 1.7792 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 0.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 2.1958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2792 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 2.7958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 -1.0625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 2.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 3 2 0 0 0 0 7 1 1 0 0 0 0 8 5 2 0 0 0 0 9 6 1 0 0 0 0 10 2 1 0 0 0 0 11 7 1 0 0 0 0 12 9 2 0 0 0 0 14 9 1 0 0 0 0 15 7 1 0 0 0 0 5 4 1 0 0 0 0 8 12 1 0 0 0 0 M END > (S0483) S0483 > (S0483) 3-(1-Aminoethyl)-2-methyl-1-benzofuran-5-ol hydrochloride > (S0483) 1182284-37-2 > (S0483) AM; HC; BF > (S0483) 5-Benzofuranol, 3-(1-aminoethyl)-2-methyl-, hydrochloride > (S0483) true $$$$ -ISIS- 11270914432D 19 21 0 0 0 0 0 0 0 0999 V2000 -0.2833 2.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5583 1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 2.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 1.2708 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.2792 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5583 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8625 1.6333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2167 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 1.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1125 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9833 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9833 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 -0.8125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 10 1 0 0 0 0 6 5 1 0 0 0 0 7 4 1 0 0 0 0 8 3 1 0 0 0 0 9 2 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 12 6 2 0 0 0 0 13 9 1 0 0 0 0 14 9 1 0 0 0 0 15 7 1 0 0 0 0 16 8 2 0 0 0 0 17 15 2 0 0 0 0 18 16 1 0 0 0 0 19 6 1 0 0 0 0 7 3 2 0 0 0 0 17 16 1 0 0 0 0 11 5 1 0 0 0 0 M END > (S0490) S0490 > (S0490) 1-[4-(5-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-1-ethanone > (S0490) 84163-10-0 > (S0490) AM; FL; HC; PD > (S0490) 1,2-Benzisoxazole, 3-(1-acetyl-4-piperidinyl)-5-fluoro- > (S0490) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 0.3417 2.7833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 2.6958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 1.5083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 1.8458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3708 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 -0.5917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -1.0417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 3 1 0 0 0 0 7 15 1 0 0 0 0 8 2 1 0 0 0 0 9 5 1 0 0 0 0 10 6 2 0 0 0 0 11 9 2 0 0 0 0 12 10 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 8 1 0 0 0 0 17 8 1 0 0 0 0 5 3 2 0 0 0 0 11 10 1 0 0 0 0 7 14 1 0 0 0 0 M END > (S0491) S0491 > (S0491) 5-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole hydrochloride > (S0491) 84163-16-6 > (S0491) AM; FL; HC; PD > (S0491) 1,2-Benzisoxazole, 5-fluoro-3-(4-piperidinyl)-, monohydrochloride > (S0491) true $$$$ -ISIS- 11270914432D 20 22 0 0 0 0 0 0 0 0999 V2000 -0.4583 2.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2875 2.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 1.2833 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.1042 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 1.6333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0417 2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6625 1.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1750 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1750 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 -0.8167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 0.1333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 10 1 0 0 0 0 6 5 1 0 0 0 0 7 4 1 0 0 0 0 8 3 1 0 0 0 0 9 2 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 12 6 2 0 0 0 0 13 9 1 0 0 0 0 14 9 1 0 0 0 0 15 7 1 0 0 0 0 16 8 2 0 0 0 0 17 15 2 0 0 0 0 18 16 1 0 0 0 0 19 6 1 0 0 0 0 20 19 1 0 0 0 0 7 3 2 0 0 0 0 17 16 1 0 0 0 0 11 5 1 0 0 0 0 M END > (S0493) S0493 > (S0493) 2-Chloro-1-[4-(5-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-1-ethanone > (S0493) 885268-10-0 > (S0493) AM; FL; HA; HC; PD > (S0493) 1,2-Benzisoxazole, 3-[1-(2-chloroacetyl)-4-piperidinyl]-5-fluoro- > (S0493) true $$$$ -ISIS- 11270914432D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.5875 2.5583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 1.2708 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.4083 2.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 1.6333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9250 2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6125 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 1.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1125 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2958 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2958 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 -0.8167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -0.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 11 1 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 3 1 0 0 0 0 9 2 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 6 1 0 0 0 0 13 6 2 0 0 0 0 14 9 1 0 0 0 0 15 9 1 0 0 0 0 16 7 1 0 0 0 0 17 8 2 0 0 0 0 18 16 2 0 0 0 0 19 17 1 0 0 0 0 20 21 1 0 0 0 0 21 12 1 0 0 0 0 7 3 2 0 0 0 0 18 17 1 0 0 0 0 10 4 1 0 0 0 0 M END > (S0494) S0494 > (S0494) 3-Chloro-1-[4-(5-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-1-propanone > (S0494) 885268-12-2 > (S0494) AM; FL; HA; HC; PD > (S0494) 1,2-Benzisoxazole, 3-[1-(3-chloro-1-oxopropyl)-4-piperidinyl]-5-fluoro- > (S0494) true $$$$ -ISIS- 11270914432D 23 25 0 0 0 0 0 0 0 0999 V2000 -1.1083 2.7708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 2.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3875 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 1.4833 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.9375 2.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3875 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 1.8333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7417 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 1.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 -1.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8208 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -0.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8208 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 -0.6167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 11 1 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 3 1 0 0 0 0 9 2 1 0 0 0 0 10 20 1 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 13 6 2 0 0 0 0 14 6 1 0 0 0 0 15 10 2 0 0 0 0 16 9 1 0 0 0 0 17 9 1 0 0 0 0 18 7 1 0 0 0 0 19 8 2 0 0 0 0 20 14 1 0 0 0 0 21 10 1 0 0 0 0 22 18 2 0 0 0 0 23 19 1 0 0 0 0 7 3 2 0 0 0 0 22 19 1 0 0 0 0 4 12 1 0 0 0 0 M END > (S0495) S0495 > (S0495) 4-[4-(5-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-4-oxobutanoic acid > (S0495) 885268-14-4 > (S0495) AC; AM; FL; HA; HC; PD > (S0495) 1-Piperidinebutanoic acid, 4-(5-fluoro-1,2-benzisoxazol-3-yl)-gamma-oxo- > (S0495) true $$$$ -ISIS- 11270914432D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.0750 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8375 0.3750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 1.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 2.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 11 1 0 0 0 0 6 1 2 0 0 0 0 7 3 1 0 0 0 0 8 2 2 0 0 0 0 9 6 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 4 2 0 0 0 0 13 4 1 0 0 0 0 14 2 1 0 0 0 0 7 9 2 0 0 0 0 10 5 2 0 0 0 0 M END > (S0541) S0541 > (S0541) 4-Thien-2-ylbenzoic acid > (S0541) 29886-62-2 > (S0541) AC; HC > (S0541) Benzoic acid, 4-(2-thienyl)- > (S0541) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 2.0417 0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0875 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8375 0.6958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 0.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 -0.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 2.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 2 2 0 0 0 0 6 4 1 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 6 1 0 0 0 0 10 3 2 0 0 0 0 11 13 2 0 0 0 0 12 8 1 0 0 0 0 13 7 1 0 0 0 0 14 3 1 0 0 0 0 15 7 1 0 0 0 0 5 11 1 0 0 0 0 9 12 2 0 0 0 0 M END > (S0544) S0544 > (S0544) 2-Amino-5-thien-2-ylbenzoic acid > (S0544) 885268-32-6 > (S0544) AC; AM; HC > (S0544) Benzoic acid, 2-amino-5-(2-thienyl)- > (S0544) true $$$$ -ISIS- 12091012012D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.0750 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 -0.8667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8375 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 1.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 2.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 11 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 1 0 0 0 0 8 7 2 0 0 0 0 9 2 2 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 5 2 0 0 0 0 13 5 1 0 0 0 0 14 2 1 0 0 0 0 8 3 1 0 0 0 0 10 4 2 0 0 0 0 M END > (S0546) S0546 > (S0546) 4-Thien-3-ylbenzoic acid > (S0546) 29886-64-4 > (S0546) HC > (S0546) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 2.0542 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 -0.4542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8375 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 0.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 -0.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 2.1958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 2 2 0 0 0 0 6 1 2 0 0 0 0 7 8 1 0 0 0 0 8 4 2 0 0 0 0 9 4 1 0 0 0 0 10 9 2 0 0 0 0 11 3 2 0 0 0 0 12 13 2 0 0 0 0 13 6 1 0 0 0 0 14 3 1 0 0 0 0 15 6 1 0 0 0 0 12 5 1 0 0 0 0 7 10 1 0 0 0 0 M END > (S0548) S0548 > (S0548) 2-Amino-5-thien-3-ylbenzoic acid > (S0548) 885268-34-8 > (S0548) AC; AM; HC > (S0548) Benzoic acid, 2-amino-5-(3-thienyl)- > (S0548) true $$$$ -ISIS- 11270914432D 12 13 0 0 0 0 0 0 0 0999 V2000 3.6000 -0.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 0.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8000 -0.3542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7875 -1.8167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 2 1 0 0 0 0 7 4 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 9 2 0 0 0 0 11 8 1 0 0 0 0 12 10 1 0 0 0 0 3 5 1 0 0 0 0 12 11 2 0 0 0 0 M END > (S0554) S0554 > (S0554) 3-Phenyl-1,2,4-thiadiazol-5-amine > (S0554) 17467-15-1 > (S0554) AM; HC > (S0554) 1,2,4-Thiadiazol-5-amine, 3-phenyl- > (S0554) true $$$$ -ISIS- 11270914432D 12 13 0 0 0 0 0 0 0 0999 V2000 3.3667 -0.9875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 -1.7292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6875 -0.9292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -2.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 9 2 0 0 0 0 11 8 1 0 0 0 0 12 10 1 0 0 0 0 5 4 1 0 0 0 0 12 11 2 0 0 0 0 M END > (S0555) S0555 > (S0555) 5-Phenyl-1,2,4-thiadiazol-3-amine > (S0555) 27182-54-3 > (S0555) AM; HC > (S0555) 1,2,4-Thiadiazol-3-amine, 5-phenyl- > (S0555) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 1.3292 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1208 2.2958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 1.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 0.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9083 2.3125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 1 2 0 0 0 0 6 2 2 0 0 0 0 7 13 1 0 0 0 0 8 3 1 0 0 0 0 9 2 1 0 0 0 0 10 1 1 0 0 0 0 12 4 1 0 0 0 0 13 12 1 0 0 0 0 14 10 1 0 0 0 0 15 9 1 0 0 0 0 3 6 1 0 0 0 0 8 7 1 0 0 0 0 M END > (S0556) S0556 > (S0556) 6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride > (S0556) 2328-12-3 > (S0556) AM; HC > (S0556) Isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-, hydrochloride > (S0556) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 1.6792 -1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7375 -2.9000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -0.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -3.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -2.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 3 1 0 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 13 6 2 0 0 0 0 14 8 2 0 0 0 0 15 11 1 0 0 0 0 16 13 1 0 0 0 0 17 15 1 0 0 0 0 18 16 2 0 0 0 0 4 5 1 0 0 0 0 14 18 1 0 0 0 0 M END > (S0557) S0557 > (S0557) Ethyl 2-amino-4-(2-chlorophenyl)thiophene-3-carboxylate > (S0557) 325724-66-1 > (S0557) AC; AM; HA; HC > (S0557) 3-Thiophenecarboxylic acid, 2-amino-4-(2-chlorophenyl)-, ethyl ester > (S0557) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 2.0542 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 -2.4667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 -0.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -2.9167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 -1.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 2.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 7 1 0 0 0 0 9 8 2 0 0 0 0 10 7 2 0 0 0 0 11 14 2 0 0 0 0 12 6 2 0 0 0 0 13 3 1 0 0 0 0 14 10 1 0 0 0 0 15 6 1 0 0 0 0 16 9 1 0 0 0 0 17 11 1 0 0 0 0 18 15 1 0 0 0 0 19 18 1 0 0 0 0 4 5 1 0 0 0 0 9 11 1 0 0 0 0 M END > (S0558) S0558 > (S0558) Ethyl 2-amino-4-(3,4-dimethylphenyl)thiophene-3-carboxylate > (S0558) 307511-65-5 > (S0558) AC; AM; HC > (S0558) 3-Thiophenecarboxylic acid, 2-amino-4-(3,4-dimethylphenyl)-, ethyl ester > (S0558) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 1.7000 -1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 -2.9000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 -0.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -3.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 -2.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 1.6500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8542 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 14 1 0 0 0 0 14 11 2 0 0 0 0 15 10 1 0 0 0 0 16 13 1 0 0 0 0 17 12 1 0 0 0 0 18 17 1 0 0 0 0 4 5 1 0 0 0 0 15 13 2 0 0 0 0 M END > (S0559) S0559 > (S0559) Ethyl 2-amino-4-(4-fluorophenyl)thiophene-3-carboxylate > (S0559) 35978-33-7 > (S0559) AC; AM; FL; HC > (S0559) 3-Thiophenecarboxylic acid, 2-amino-4-(4-fluorophenyl)-, ethyl ester > (S0559) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 2.4417 -1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6292 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 -2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -3.0792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6333 0.5458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0625 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 -0.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 -1.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 10 6 2 0 0 0 0 11 3 1 0 0 0 0 12 7 1 0 0 0 0 13 7 2 0 0 0 0 14 13 1 0 0 0 0 15 12 2 0 0 0 0 16 6 1 0 0 0 0 17 8 1 0 0 0 0 18 8 1 0 0 0 0 19 8 1 0 0 0 0 20 16 1 0 0 0 0 21 20 1 0 0 0 0 4 5 1 0 0 0 0 15 9 1 0 0 0 0 M END > (S0560) S0560 > (S0560) Ethyl 2-amino-4-(4-tert-butylphenyl)thiophene-3-carboxylate > (S0560) 307511-84-8 > (S0560) AC; AM; HC > (S0560) 3-Thiophenecarboxylic acid, 2-amino-4-[4-(1,1-dimethylethyl)phenyl]-, ethyl ester > (S0560) true $$$$ -ISIS- 07201111452D 12 13 0 0 0 0 0 0 0 0999 V2000 0.1875 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 -0.1292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6125 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 0.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1375 2.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 1.9458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3458 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5708 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9333 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 10 1 0 0 0 0 5 3 1 0 0 0 0 11 12 1 0 0 0 0 M END > (S0561) S0561 > (S0561) 2-Amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide > (S0561) 77651-38-8 > (S0561) AM; HC > (S0561) true $$$$ -ISIS- 12091012012D 14 15 0 0 0 0 0 0 0 0999 V2000 3.4375 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -2.2667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 -1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -1.8042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 0.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 -0.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 5 3 1 0 0 0 0 13 14 1 0 0 0 0 M END > (S0562) S0562 > (S0562) 2-Amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide > (S0562) - > (S0562) AM; HC > (S0562) true $$$$ -ISIS- 07201111452D 13 14 0 0 0 0 0 0 0 0999 V2000 2.8000 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -2.2875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 -0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 0.4958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9792 -1.8167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 -1.6542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3333 -1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 6 3 0 0 0 0 8 3 1 0 0 0 0 9 4 1 0 0 0 0 10 2 1 0 0 0 0 11 8 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 4 5 1 0 0 0 0 12 9 1 0 0 0 0 M END > (S0563) S0563 > (S0563) 2-Amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile > (S0563) - > (S0563) AM; HC > (S0563) true $$$$ -ISIS- 12091012012D 17 19 0 0 0 0 0 0 0 0999 V2000 3.0042 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 1.2125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 0.8125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 -0.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 -1.4792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -2.0167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6875 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5875 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4000 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 4 2 0 0 0 0 8 6 1 0 0 0 0 9 8 2 0 0 0 0 10 2 1 0 0 0 0 11 6 1 0 0 0 0 12 11 1 0 0 0 0 13 10 2 0 0 0 0 14 10 1 0 0 0 0 15 14 2 0 0 0 0 16 13 1 0 0 0 0 17 15 1 0 0 0 0 3 5 1 0 0 0 0 7 9 1 0 0 0 0 16 17 2 0 0 0 0 M END > (S0564) S0564 > (S0564) 4-Hydrazino-5-phenylthieno[2,3-d]pyrimidine > (S0564) 113246-86-9 > (S0564) HC > (S0564) true $$$$ -ISIS- 12091012012D 18 20 0 0 0 0 0 0 0 0999 V2000 1.9792 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 0.7708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 0.3708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 -1.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -1.9167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -2.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -3.0042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 4 2 0 0 0 0 8 6 1 0 0 0 0 9 2 1 0 0 0 0 10 8 2 0 0 0 0 11 6 1 0 0 0 0 12 9 2 0 0 0 0 13 9 1 0 0 0 0 14 16 1 0 0 0 0 15 11 1 0 0 0 0 16 13 2 0 0 0 0 17 12 1 0 0 0 0 18 14 1 0 0 0 0 3 5 1 0 0 0 0 7 10 1 0 0 0 0 17 14 2 0 0 0 0 M END > (S0565) S0565 > (S0565) 5-(4-Chlorophenyl)-4-hydrazinothieno[2,3-d]pyrimidine > (S0565) - > (S0565) HC > (S0565) true $$$$ -ISIS- 12091012012D 19 21 0 0 0 0 0 0 0 0999 V2000 1.8000 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 0.9833 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 0.5833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -0.8292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1375 -0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 -1.7042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 -2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5167 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 4 2 0 0 0 0 8 6 1 0 0 0 0 9 2 1 0 0 0 0 10 8 2 0 0 0 0 11 6 1 0 0 0 0 12 9 2 0 0 0 0 13 9 1 0 0 0 0 14 11 1 0 0 0 0 15 16 1 0 0 0 0 16 13 2 0 0 0 0 17 12 1 0 0 0 0 18 15 1 0 0 0 0 19 18 1 0 0 0 0 3 5 1 0 0 0 0 7 10 1 0 0 0 0 17 15 2 0 0 0 0 M END > (S0566) S0566 > (S0566) 4-Hydrazino-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine > (S0566) - > (S0566) HC > (S0566) true $$$$ -ISIS- 07201111452D 19 21 0 0 0 0 0 0 0 0999 V2000 1.1792 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 0.9708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 0.5708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1333 -0.8292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8542 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -1.7042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 -2.2542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 2 1 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 7 1 0 0 0 0 10 6 1 0 0 0 0 11 9 2 0 0 0 0 12 10 2 0 0 0 0 13 6 2 0 0 0 0 14 16 2 0 0 0 0 15 7 1 0 0 0 0 16 13 1 0 0 0 0 17 15 1 0 0 0 0 18 12 1 0 0 0 0 19 14 1 0 0 0 0 3 5 1 0 0 0 0 8 11 1 0 0 0 0 12 14 1 0 0 0 0 M END > (S0567) S0567 > (S0567) 5-(3,4-Dimethylphenyl)-4-hydrazinothieno[2,3-d]pyrimidine > (S0567) - > (S0567) AM; HC > (S0567) true $$$$ -ISIS- 12091012012D 14 16 0 0 0 0 0 0 0 0999 V2000 0.9875 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 -0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 1.0458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 0.6458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 -0.7667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 -2.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1375 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 2 2 0 0 0 0 7 1 2 0 0 0 0 8 9 2 0 0 0 0 9 7 1 0 0 0 0 10 6 1 0 0 0 0 11 4 1 0 0 0 0 12 10 1 0 0 0 0 13 5 1 0 0 0 0 14 13 1 0 0 0 0 5 4 2 0 0 0 0 8 6 1 0 0 0 0 11 14 1 0 0 0 0 M END > (S0568) S0568 > (S0568) 4-Hydrazino-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine > (S0568) 303798-10-9 > (S0568) HC > (S0568) true $$$$ -ISIS- 12091012012D 16 18 0 0 0 0 0 0 0 0999 V2000 1.8167 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 0.7708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.3708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 -1.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4875 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -1.9167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 -2.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 -0.0167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3042 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 5 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 2 0 0 0 0 7 1 2 0 0 0 0 8 10 2 0 0 0 0 9 4 1 0 0 0 0 10 7 1 0 0 0 0 11 3 1 0 0 0 0 12 6 1 0 0 0 0 13 9 1 0 0 0 0 14 12 1 0 0 0 0 15 11 1 0 0 0 0 16 15 1 0 0 0 0 3 4 2 0 0 0 0 6 8 1 0 0 0 0 13 15 1 0 0 0 0 M END > (S0569) S0569 > (S0569) 4-Hydrazino-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine > (S0569) - > (S0569) HC > (S0569) true $$$$ -ISIS- 12091012012D 16 17 0 0 0 0 0 0 0 0999 V2000 2.5167 -0.7625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 -1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 -2.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 -1.9875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -0.8917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 0.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 -0.3167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2250 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5125 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3167 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 2 1 0 0 0 0 7 6 1 0 0 0 0 8 3 1 0 0 0 0 9 7 2 0 0 0 0 10 11 1 0 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 13 8 2 0 0 0 0 14 13 1 0 0 0 0 15 12 2 0 0 0 0 16 14 2 0 0 0 0 5 4 1 0 0 0 0 15 16 1 0 0 0 0 M END > (S0574) S0574 > (S0574) 2-Chloro-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide > (S0574) - > (S0574) HA; HC > (S0574) true $$$$ -ISIS- 12091012012D 16 17 0 0 0 0 0 0 0 0999 V2000 2.6667 -0.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 0.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 0.2333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 -0.5292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3750 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -1.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 -0.8417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 6 1 0 0 0 0 8 3 1 0 0 0 0 9 7 2 0 0 0 0 10 11 1 0 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 13 8 2 0 0 0 0 14 13 1 0 0 0 0 15 12 2 0 0 0 0 16 14 2 0 0 0 0 4 5 1 0 0 0 0 15 16 1 0 0 0 0 M END > (S0575) S0575 > (S0575) 2-Chloro-N-(5-phenyl-1,2,4-thiadiazol-3-yl)acetamide > (S0575) - > (S0575) HA; HC > (S0575) true $$$$ -ISIS- 07201111452D 15 16 0 0 0 0 0 0 0 0999 V2000 3.5167 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 -2.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 -1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 -0.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 1.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 -0.1375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 12 1 0 0 0 0 8 1 1 0 0 0 0 9 4 2 0 0 0 0 10 2 1 0 0 0 0 11 8 2 0 0 0 0 12 11 1 0 0 0 0 13 11 1 0 0 0 0 14 15 1 0 0 0 0 15 4 1 0 0 0 0 6 5 1 0 0 0 0 10 13 2 0 0 0 0 M END > (S0576) S0576 > (S0576) N-(1,3-benzodioxol-5-ylmethyl)-2-chloroacetamide > (S0576) 40023-03-8 > (S0576) HA; HC > (S0576) true $$$$ -ISIS- 12091012012D 11 11 0 0 0 0 0 0 0 0999 V2000 3.9167 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -0.7667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 -0.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -0.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 -1.1917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9625 -1.9375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 6 1 0 0 0 0 5 2 1 0 0 0 0 6 5 1 0 0 0 0 7 8 1 0 0 0 0 8 1 1 0 0 0 0 9 4 1 0 0 0 0 10 6 1 0 0 0 0 11 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > (S0578) S0578 > (S0578) 2-Chloro-N-(tetrahydrofuran-2-ylmethyl)acetamide > (S0578) [39089-62-8] > (S0578) HA; HC > (S0578) true $$$$ -ISIS- 12091012012D 21 22 0 0 0 0 0 0 0 0999 V2000 2.0042 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 -1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.5375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -2.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -1.4667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -0.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 -2.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 -0.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -2.1000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4125 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 8 2 0 0 0 0 12 7 1 0 0 0 0 13 14 1 0 0 0 0 14 8 1 0 0 0 0 15 9 1 0 0 0 0 16 9 2 0 0 0 0 17 12 1 0 0 0 0 18 17 1 0 0 0 0 19 16 1 0 0 0 0 20 15 2 0 0 0 0 21 19 2 0 0 0 0 5 4 1 0 0 0 0 20 21 1 0 0 0 0 M END > (S0581) S0581 > (S0581) Ethyl 2-[(chloroacetyl)amino]-4-phenylthiophene-3-carboxylate > (S0581) - > (S0581) HA; HC > (S0581) true $$$$ -ISIS- 12091012012D 22 23 0 0 0 0 0 0 0 0999 V2000 1.9542 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 0.9083 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 -0.3042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2125 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 -1.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 0.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 -1.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -0.0292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6458 0.1083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 8 2 0 0 0 0 12 9 2 0 0 0 0 13 9 1 0 0 0 0 14 7 1 0 0 0 0 15 16 1 0 0 0 0 16 13 2 0 0 0 0 17 12 1 0 0 0 0 18 15 1 0 0 0 0 19 20 1 0 0 0 0 20 8 1 0 0 0 0 21 14 1 0 0 0 0 22 21 1 0 0 0 0 5 4 1 0 0 0 0 17 15 2 0 0 0 0 M END > (S0582) S0582 > (S0582) Ethyl 2-[(chloroacetyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate > (S0582) - > (S0582) HA; HC > (S0582) true $$$$ -ISIS- 12091012012D 23 24 0 0 0 0 0 0 0 0999 V2000 2.9750 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.0750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 -2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 -0.9667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0917 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2125 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 0.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 -2.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 0.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4375 -1.7417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 8 1 0 0 0 0 10 6 1 0 0 0 0 11 9 2 0 0 0 0 12 8 2 0 0 0 0 13 16 2 0 0 0 0 14 7 2 0 0 0 0 15 10 2 0 0 0 0 16 12 1 0 0 0 0 17 7 1 0 0 0 0 18 19 1 0 0 0 0 19 10 1 0 0 0 0 20 11 1 0 0 0 0 21 13 1 0 0 0 0 22 17 1 0 0 0 0 23 22 1 0 0 0 0 5 4 1 0 0 0 0 11 13 1 0 0 0 0 M END > (S0583) S0583 > (S0583) Ethyl 2-[(chloroacetyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate > (S0583) - > (S0583) HA; HC > (S0583) true $$$$ -ISIS- 12091012012D 22 23 0 0 0 0 0 0 0 0999 V2000 2.8292 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4125 -2.3917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 -2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -1.2542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 -0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 -0.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -2.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1125 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 0.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 -1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1000 -2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3125 -0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 -1.3000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2917 -1.9667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7125 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8042 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 8 2 0 0 0 0 12 9 2 0 0 0 0 13 9 1 0 0 0 0 14 7 1 0 0 0 0 15 16 1 0 0 0 0 16 13 2 0 0 0 0 17 12 1 0 0 0 0 18 15 1 0 0 0 0 19 20 1 0 0 0 0 20 8 1 0 0 0 0 21 14 1 0 0 0 0 22 21 1 0 0 0 0 5 4 1 0 0 0 0 17 15 2 0 0 0 0 M END > (S0584) S0584 > (S0584) Ethyl 2-[(chloroacetyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate > (S0584) - > (S0584) FL; HA; HC > (S0584) true $$$$ -ISIS- 12091012012D 15 16 0 0 0 0 0 0 0 0999 V2000 1.2042 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 -0.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -0.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 -2.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 -1.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5042 -0.9917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2208 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 -1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 5 1 0 0 0 0 4 1 2 0 0 0 0 5 6 1 0 0 0 0 6 2 2 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 3 2 0 0 0 0 10 4 1 0 0 0 0 11 10 2 0 0 0 0 12 13 1 0 0 0 0 13 3 1 0 0 0 0 14 7 1 0 0 0 0 15 14 1 0 0 0 0 15 8 1 0 0 0 0 11 6 1 0 0 0 0 M END > (S0586) S0586 > (S0586) 2-Chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide > (S0586) - > (S0586) HA; HC > (S0586) true $$$$ -ISIS- 12091012012D 16 17 0 0 0 0 0 0 0 0999 V2000 4.0042 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 -1.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 -0.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -1.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 -1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 -0.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 -1.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9958 -0.1417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 13 1 0 0 0 0 8 1 1 0 0 0 0 9 2 1 0 0 0 0 10 2 2 0 0 0 0 11 3 1 0 0 0 0 12 8 2 0 0 0 0 13 12 1 0 0 0 0 14 12 1 0 0 0 0 15 16 1 0 0 0 0 16 9 1 0 0 0 0 6 5 1 0 0 0 0 11 14 2 0 0 0 0 M END > (S0596) S0596 > (S0596) N-(1,3-benzodioxol-5-ylmethyl)-3-chloropropanamide > (S0596) - > (S0596) HA; HC > (S0596) true $$$$ -ISIS- 12091012012D 22 23 0 0 0 0 0 0 0 0999 V2000 2.7250 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 0.2458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -0.8417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -2.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 0.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -2.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5125 -0.5292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7958 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 -0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2250 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5125 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 8 1 0 0 0 0 12 8 2 0 0 0 0 13 7 1 0 0 0 0 14 15 1 0 0 0 0 15 11 1 0 0 0 0 16 9 2 0 0 0 0 17 9 1 0 0 0 0 18 13 1 0 0 0 0 19 18 1 0 0 0 0 20 16 1 0 0 0 0 21 17 2 0 0 0 0 22 21 1 0 0 0 0 5 4 1 0 0 0 0 20 22 2 0 0 0 0 M END > (S0597) S0597 > (S0597) Ethyl 2-[(3-chloropropanoyl)amino]-4-phenylthiophene-3-carboxylate > (S0597) - > (S0597) HA; HC > (S0597) true $$$$ -ISIS- 12091012012D 23 24 0 0 0 0 0 0 0 0999 V2000 2.8000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 -2.0625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -0.9750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 0.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6667 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -2.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 -1.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 0.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -0.6792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.0167 -1.2917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 8 1 0 0 0 0 12 8 2 0 0 0 0 13 9 1 0 0 0 0 14 9 2 0 0 0 0 15 7 1 0 0 0 0 16 17 2 0 0 0 0 17 14 1 0 0 0 0 18 13 2 0 0 0 0 19 16 1 0 0 0 0 20 21 1 0 0 0 0 21 11 1 0 0 0 0 22 15 1 0 0 0 0 23 22 1 0 0 0 0 5 4 1 0 0 0 0 18 16 1 0 0 0 0 M END > (S0598) S0598 > (S0598) Ethyl 4-(4-chlorophenyl)-2-[(3-chloropropanoyl)amino]thiophene-3-carboxylate > (S0598) - > (S0598) HA; HC > (S0598) true $$$$ -ISIS- 12091012012D 24 25 0 0 0 0 0 0 0 0999 V2000 2.6667 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -2.0792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1375 -0.9792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6875 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1208 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 -0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 0.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 -2.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 0.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9000 -1.2917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 6 1 0 0 0 0 10 8 1 0 0 0 0 11 10 2 0 0 0 0 12 8 2 0 0 0 0 13 17 2 0 0 0 0 14 7 2 0 0 0 0 15 9 1 0 0 0 0 16 9 2 0 0 0 0 17 12 1 0 0 0 0 18 7 1 0 0 0 0 19 20 1 0 0 0 0 20 15 1 0 0 0 0 21 11 1 0 0 0 0 22 13 1 0 0 0 0 23 18 1 0 0 0 0 24 23 1 0 0 0 0 5 4 1 0 0 0 0 11 13 1 0 0 0 0 M END > (S0599) S0599 > (S0599) Ethyl 2-[(3-chloropropanoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate > (S0599) - > (S0599) HA; HC > (S0599) true $$$$ -ISIS- 12091012012D 23 24 0 0 0 0 0 0 0 0999 V2000 2.6167 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 -2.2667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 -1.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8000 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 -0.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5125 -1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 -2.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0625 0.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 -0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 -2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4000 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9292 -1.0542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2167 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4625 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 8 1 0 0 0 0 12 8 2 0 0 0 0 13 9 1 0 0 0 0 14 9 2 0 0 0 0 15 7 1 0 0 0 0 16 14 1 0 0 0 0 17 13 2 0 0 0 0 18 16 2 0 0 0 0 19 20 1 0 0 0 0 20 11 1 0 0 0 0 21 15 1 0 0 0 0 22 18 1 0 0 0 0 23 21 1 0 0 0 0 5 4 1 0 0 0 0 17 18 1 0 0 0 0 M END > (S0600) S0600 > (S0600) Ethyl 2-[(3-chloropropanoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate > (S0600) - > (S0600) HA; HC > (S0600) true $$$$ -ISIS- 07201111452D 23 24 0 0 0 0 0 0 0 0999 V2000 2.6042 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 -2.2667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 -1.0417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8000 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6375 -0.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5042 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8042 -2.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4000 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 -1.6292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8042 -0.8417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2167 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 8 1 0 0 0 0 12 8 2 0 0 0 0 13 9 1 0 0 0 0 14 9 2 0 0 0 0 15 7 1 0 0 0 0 16 17 2 0 0 0 0 17 14 1 0 0 0 0 18 13 2 0 0 0 0 19 16 1 0 0 0 0 20 21 1 0 0 0 0 21 11 1 0 0 0 0 22 15 1 0 0 0 0 23 22 1 0 0 0 0 5 4 1 0 0 0 0 18 16 1 0 0 0 0 M END > (S0601) S0601 > (S0601) Ethyl 2-[(3-chloropropanoyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate > (S0601) - > (S0601) FL; HA; HC > (S0601) true $$$$ -ISIS- 12091012012D 21 22 0 0 0 0 0 0 0 0999 V2000 2.7792 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 -2.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -2.8792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 -2.8417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -2.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 -0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6375 -2.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 -1.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 -1.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -0.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 -1.7042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3625 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6500 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 4 1 0 0 0 0 11 7 2 0 0 0 0 12 8 1 0 0 0 0 13 8 2 0 0 0 0 14 7 1 0 0 0 0 15 9 1 0 0 0 0 16 10 1 0 0 0 0 17 18 1 0 0 0 0 18 12 1 0 0 0 0 19 14 1 0 0 0 0 20 16 1 0 0 0 0 21 19 1 0 0 0 0 4 3 2 0 0 0 0 16 15 1 0 0 0 0 M END > (S0602) S0602 > (S0602) Ethyl 2-[(3-chloropropanoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate > (S0602) - > (S0602) HA; HC > (S0602) true $$$$ -ISIS- 11270914432D 8 8 0 0 0 0 0 0 0 0999 V2000 2.5167 -1.5542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -0.2417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 -1.0542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 2 2 0 0 0 0 6 2 1 0 0 0 0 7 6 1 0 0 0 0 8 3 1 0 0 0 0 5 4 1 0 0 0 0 M END > (S0603) S0603 > (S0603) 4-(Chloromethyl)-2-methyl-1,3-thiazole > (S0603) 39238-07-8 > (S0603) HA; HC > (S0603) Thiazole, 4-(chloromethyl)-2-methyl- > (S0603) true $$$$ -ISIS- 07201111452D 24 26 0 0 0 0 0 0 0 0999 V2000 3.5500 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -2.9875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -3.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -2.9792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -3.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 -3.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7375 -4.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6958 -4.2792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 1.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 6 1 0 0 0 0 6 4 2 0 0 0 0 7 1 1 0 0 0 0 8 7 3 0 0 0 0 9 4 1 0 0 0 0 10 5 1 0 0 0 0 11 2 1 0 0 0 0 12 9 1 0 0 0 0 13 9 2 0 0 0 0 14 10 2 0 0 0 0 15 10 1 0 0 0 0 16 18 1 0 0 0 0 17 21 2 0 0 0 0 18 15 2 0 0 0 0 19 14 1 0 0 0 0 20 12 2 0 0 0 0 21 13 1 0 0 0 0 22 16 1 0 0 0 0 23 17 1 0 0 0 0 24 23 1 0 0 0 0 3 5 2 0 0 0 0 17 20 1 0 0 0 0 19 16 2 0 0 0 0 M END > (S0605) S0605 > (S0605) 6-(4-Chlorophenyl)-2-mercapto-4-(4-methoxyphenyl)nicotinonitrile > (S0605) - > (S0605) HC; SH > (S0605) true $$$$ -ISIS- 12091012012D 24 26 0 0 0 0 0 0 0 0999 V2000 4.0167 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -2.9042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4375 -0.8167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 -2.5167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2875 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 -0.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -2.8875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 2.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 7 3 1 0 0 0 0 8 1 1 0 0 0 0 9 8 3 0 0 0 0 10 13 1 0 0 0 0 11 2 1 0 0 0 0 12 7 1 0 0 0 0 13 6 1 0 0 0 0 14 7 2 0 0 0 0 15 4 1 0 0 0 0 16 11 1 0 0 0 0 17 11 2 0 0 0 0 18 19 2 0 0 0 0 19 17 1 0 0 0 0 20 16 2 0 0 0 0 21 18 1 0 0 0 0 22 10 1 0 0 0 0 23 10 1 0 0 0 0 24 21 1 0 0 0 0 3 6 1 0 0 0 0 20 18 1 0 0 0 0 12 10 1 0 0 0 0 M END > (S0606) S0606 > (S0606) 2-Mercapto-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile > (S0606) - > (S0606) AK; HC; SH > (S0606) true $$$$ -ISIS- 12091012012D 22 24 0 0 0 0 0 0 0 0999 V2000 3.5542 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -3.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 -1.3292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -3.0292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7000 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -3.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 -0.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 -3.4000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4875 -3.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 0.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 8 3 0 0 0 0 10 12 1 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 7 2 0 0 0 0 14 3 1 0 0 0 0 15 4 1 0 0 0 0 16 10 1 0 0 0 0 17 10 1 0 0 0 0 18 14 1 0 0 0 0 19 14 2 0 0 0 0 20 19 1 0 0 0 0 21 18 2 0 0 0 0 22 20 2 0 0 0 0 2 6 1 0 0 0 0 11 10 1 0 0 0 0 21 22 1 0 0 0 0 M END > (S0607) S0607 > (S0607) 2-Mercapto-7,7-dimethyl-5-oxo-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile > (S0607) - > (S0607) AK; HC; SH > (S0607) true $$$$ -ISIS- 12091012012D 18 19 0 0 0 0 0 0 0 0999 V2000 3.5542 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -2.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 -0.7042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -2.4167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7000 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 -0.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 -2.7792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4875 -3.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 8 3 0 0 0 0 10 12 1 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 7 2 0 0 0 0 14 4 1 0 0 0 0 15 3 1 0 0 0 0 16 10 1 0 0 0 0 17 10 1 0 0 0 0 18 15 1 0 0 0 0 2 6 1 0 0 0 0 11 10 1 0 0 0 0 M END > (S0608) S0608 > (S0608) 4-Ethyl-2-mercapto-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile > (S0608) - > (S0608) AK; HC; SH > (S0608) true $$$$ -ISIS- 12091012012D 22 25 0 0 0 0 0 0 0 0999 V2000 2.1875 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 -0.9042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.9000 -2.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 -1.9875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 0.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -2.1500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1000 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0500 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0500 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2958 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 6 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 8 2 0 0 0 0 10 3 1 0 0 0 0 11 6 2 0 0 0 0 12 5 1 0 0 0 0 13 8 1 0 0 0 0 14 9 1 0 0 0 0 15 10 1 0 0 0 0 16 10 2 0 0 0 0 17 13 1 0 0 0 0 18 14 1 0 0 0 0 19 16 1 0 0 0 0 20 15 2 0 0 0 0 21 19 2 0 0 0 0 22 17 1 0 0 0 0 9 7 1 0 0 0 0 4 5 2 0 0 0 0 18 22 1 0 0 0 0 21 20 1 0 0 0 0 M END > (S0609) S0609 > (S0609) 2-Mercapto-3-phenyl-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one > (S0609) 59898-71-4 > (S0609) HC; SH > (S0609) true $$$$ -ISIS- 07201111452D 22 25 0 0 0 0 0 0 0 0999 V2000 1.6167 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 -1.4375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.6292 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 -2.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 -2.5167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 -0.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 -0.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 -2.6792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 7 2 0 0 0 0 10 7 1 0 0 0 0 11 2 1 0 0 0 0 12 6 2 0 0 0 0 13 10 1 0 0 0 0 14 5 1 0 0 0 0 15 10 2 0 0 0 0 16 13 1 0 0 0 0 17 15 1 0 0 0 0 18 11 2 0 0 0 0 19 11 1 0 0 0 0 20 19 2 0 0 0 0 21 18 1 0 0 0 0 22 20 1 0 0 0 0 9 8 1 0 0 0 0 4 5 2 0 0 0 0 17 16 2 0 0 0 0 21 22 2 0 0 0 0 M END > (S0610) S0610 > (S0610) 5-(2-Furyl)-2-mercapto-3-phenylthieno[2,3-d]pyrimidin-4(3H)-one > (S0610) - > (S0610) HC; SH > (S0610) true $$$$ -ISIS- 12091012012D 23 26 0 0 0 0 0 0 0 0999 V2000 0.4667 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -2.0542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.4792 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -3.3042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 -3.1417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 -0.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0875 -0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -0.8167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 -3.3042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0250 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 8 1 0 0 0 0 12 8 2 0 0 0 0 13 11 1 0 0 0 0 14 2 1 0 0 0 0 15 6 2 0 0 0 0 16 12 1 0 0 0 0 17 5 1 0 0 0 0 18 13 1 0 0 0 0 19 14 1 0 0 0 0 20 14 2 0 0 0 0 21 20 1 0 0 0 0 22 19 2 0 0 0 0 23 21 2 0 0 0 0 10 9 1 0 0 0 0 4 5 2 0 0 0 0 16 13 2 0 0 0 0 22 23 1 0 0 0 0 M END > (S0611) S0611 > (S0611) 5-(5-methyl-2-furyl)-3-phenyl-2-sulfanylthieno[2,3-d]pyrimidin-4(3H)-one > (S0611) - > (S0611) HC; SH > (S0611) true $$$$ -ISIS- 11270914432D 14 15 0 0 0 0 0 0 0 0999 V2000 0.8875 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 0.1083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8875 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 1.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 0.1208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2583 0.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2583 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 5 2 0 0 0 0 8 3 2 0 0 0 0 9 4 1 0 0 0 0 10 6 1 0 0 0 0 11 10 2 0 0 0 0 12 10 1 0 0 0 0 13 5 1 0 0 0 0 14 12 1 0 0 0 0 8 11 1 0 0 0 0 4 7 1 0 0 0 0 M END > (S0612) S0612 > (S0612) 7-methoxy-4-methyl-2-quinolinethiol > (S0612) 52507-57-0 > (S0612) HC; SH; Q > (S0612) 2-quinolinethiol, 7-methoxy-4-methyl- > (S0612) true $$$$ -ISIS- 12091012012D 24 27 0 0 0 0 0 0 0 0999 V2000 1.7500 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -1.5542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.7500 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -2.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -2.6375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -0.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -2.8000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 7 2 0 0 0 0 10 2 1 0 0 0 0 11 7 1 0 0 0 0 12 6 2 0 0 0 0 13 5 1 0 0 0 0 14 11 2 0 0 0 0 15 11 1 0 0 0 0 16 15 2 0 0 0 0 17 14 1 0 0 0 0 18 16 1 0 0 0 0 19 10 2 0 0 0 0 20 10 1 0 0 0 0 21 18 1 0 0 0 0 22 19 1 0 0 0 0 23 20 2 0 0 0 0 24 23 1 0 0 0 0 9 8 1 0 0 0 0 4 5 2 0 0 0 0 17 18 2 0 0 0 0 22 24 2 0 0 0 0 M END > (S0613) S0613 > (S0613) 2-Mercapto-5-(4-methylphenyl)-3-phenylthieno[2,3-d]pyrimidin-4(3H)-one > (S0613) - > (S0613) HC; SH > (S0613) true $$$$ -ISIS- 12091012012D 24 27 0 0 0 0 0 0 0 0999 V2000 1.7500 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -1.9500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.7500 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -3.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -3.0292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -0.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -3.1875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 1.4333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 7 2 0 0 0 0 10 2 1 0 0 0 0 11 7 1 0 0 0 0 12 6 2 0 0 0 0 13 5 1 0 0 0 0 14 11 2 0 0 0 0 15 11 1 0 0 0 0 16 17 1 0 0 0 0 17 15 2 0 0 0 0 18 14 1 0 0 0 0 19 16 1 0 0 0 0 20 10 1 0 0 0 0 21 10 2 0 0 0 0 22 21 1 0 0 0 0 23 20 2 0 0 0 0 24 22 2 0 0 0 0 9 8 1 0 0 0 0 4 5 2 0 0 0 0 18 16 2 0 0 0 0 23 24 1 0 0 0 0 M END > (S0614) S0614 > (S0614) 5-(4-Fluorophenyl)-2-mercapto-3-phenylthieno[2,3-d]pyrimidin-4(3H)-one > (S0614) - > (S0614) FL; HC; SH > (S0614) true $$$$ -ISIS- 07201111452D 24 27 0 0 0 0 0 0 0 0999 V2000 1.7500 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -1.9667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.7500 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -3.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -3.0500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -0.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -3.2000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 1.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 7 2 0 0 0 0 10 2 1 0 0 0 0 11 7 1 0 0 0 0 12 6 2 0 0 0 0 13 5 1 0 0 0 0 14 11 2 0 0 0 0 15 11 1 0 0 0 0 16 17 1 0 0 0 0 17 15 2 0 0 0 0 18 14 1 0 0 0 0 19 16 1 0 0 0 0 20 10 1 0 0 0 0 21 10 2 0 0 0 0 22 21 1 0 0 0 0 23 20 2 0 0 0 0 24 22 2 0 0 0 0 9 8 1 0 0 0 0 4 5 2 0 0 0 0 18 16 2 0 0 0 0 23 24 1 0 0 0 0 M END > (S0615) S0615 > (S0615) 5-(4-Chlorophenyl)-2-mercapto-3-phenylthieno[2,3-d]pyrimidin-4(3H)-one > (S0615) - > (S0615) HC; SH > (S0615) true $$$$ -ISIS- 07201111452D 24 27 0 0 0 0 0 0 0 0999 V2000 1.7500 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -1.9667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.7500 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -3.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -3.0500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -0.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -3.2000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 -1.3667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 7 2 0 0 0 0 10 7 1 0 0 0 0 11 2 1 0 0 0 0 12 6 2 0 0 0 0 13 5 1 0 0 0 0 14 10 1 0 0 0 0 15 14 1 0 0 0 0 16 10 2 0 0 0 0 17 11 2 0 0 0 0 18 11 1 0 0 0 0 19 14 2 0 0 0 0 20 16 1 0 0 0 0 21 17 1 0 0 0 0 22 18 2 0 0 0 0 23 20 2 0 0 0 0 24 22 1 0 0 0 0 9 8 1 0 0 0 0 4 5 2 0 0 0 0 19 23 1 0 0 0 0 21 24 2 0 0 0 0 M END > (S0616) S0616 > (S0616) 5-(2-Chlorophenyl)-2-mercapto-3-phenylthieno[2,3-d]pyrimidin-4(3H)-one > (S0616) - > (S0616) HC; SH > (S0616) true $$$$ -ISIS- 12091012012D 25 28 0 0 0 0 0 0 0 0999 V2000 2.0167 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -1.5542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.0167 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -2.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -2.6375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 -1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -0.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 -2.8000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 7 2 0 0 0 0 10 7 1 0 0 0 0 11 10 1 0 0 0 0 12 2 1 0 0 0 0 13 6 2 0 0 0 0 14 11 2 0 0 0 0 15 5 1 0 0 0 0 16 10 2 0 0 0 0 17 18 2 0 0 0 0 18 16 1 0 0 0 0 19 14 1 0 0 0 0 20 12 1 0 0 0 0 21 12 2 0 0 0 0 22 17 1 0 0 0 0 23 20 2 0 0 0 0 24 21 1 0 0 0 0 25 24 2 0 0 0 0 9 8 1 0 0 0 0 4 5 2 0 0 0 0 14 17 1 0 0 0 0 23 25 1 0 0 0 0 M END > (S0617) S0617 > (S0617) 5-(3,4-Dimethylphenyl)-2-mercapto-3-phenylthieno[2,3-d]pyrimidin-4(3H)-one > (S0617) - > (S0617) HC; SH > (S0617) true $$$$ -ISIS- 11270914432D 12 13 0 0 0 0 0 0 0 0999 V2000 2.8500 -1.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -1.7000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 2 1 0 0 0 0 8 4 1 0 0 0 0 9 3 2 0 0 0 0 10 5 2 0 0 0 0 11 9 1 0 0 0 0 12 11 2 0 0 0 0 6 4 2 0 0 0 0 10 12 1 0 0 0 0 M END > (S0618) S0618 > (S0618) 4-Methylquinoline-2-thiol > (S0618) 4437-65-4 > (S0618) HC; SH; Q > (S0618) 2-Quinolinethiol, 4-methyl- > (S0618) true $$$$ -ISIS- 11270914432D 14 16 0 0 0 0 0 0 0 0999 V2000 2.5542 -1.1500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.3042 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 0.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 0.1833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 -2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -1.2167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 -3.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 3 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 9 1 0 0 0 0 9 6 2 0 0 0 0 10 2 1 0 0 0 0 11 6 1 0 0 0 0 12 9 1 0 0 0 0 13 11 2 0 0 0 0 14 13 1 0 0 0 0 4 5 1 0 0 0 0 7 8 2 0 0 0 0 12 14 2 0 0 0 0 M END > (S0619) S0619 > (S0619) [1,2,4]Triazolo[4,3-a]quinoline-1-thiol > (S0619) 35359-23-0 > (S0619) HC; SH > (S0619) [1,2,4]Triazolo[4,3-a]quinoline-1-thiol > (S0619) true $$$$ -ISIS- 11270914432D 15 17 0 0 0 0 0 0 0 0999 V2000 3.1542 -0.7750 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.6042 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 0.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 0.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 -0.8500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 3 2 0 0 0 0 7 2 1 0 0 0 0 8 9 1 0 0 0 0 9 4 2 0 0 0 0 10 3 1 0 0 0 0 11 4 1 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 14 11 2 0 0 0 0 15 14 1 0 0 0 0 6 5 1 0 0 0 0 7 8 2 0 0 0 0 13 15 2 0 0 0 0 M END > (S0620) S0620 > (S0620) 4-Methyl[1,2,4]triazolo[4,3-a]quinoline-1-thiol > (S0620) 35359-27-4 > (S0620) HC; SH > (S0620) [1,2,4]Triazolo[4,3-a]quinoline-1-thiol, 4-methyl- > (S0620) true $$$$ -ISIS- 11270914432D 15 17 0 0 0 0 0 0 0 0999 V2000 2.7042 -0.4542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.1542 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 0.8708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 0.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 -0.1792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -0.5292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 -3.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 3 2 0 0 0 0 7 2 1 0 0 0 0 8 4 2 0 0 0 0 9 4 1 0 0 0 0 10 3 1 0 0 0 0 11 9 2 0 0 0 0 12 9 1 0 0 0 0 13 12 2 0 0 0 0 14 11 1 0 0 0 0 15 13 1 0 0 0 0 7 8 1 0 0 0 0 6 5 1 0 0 0 0 14 15 2 0 0 0 0 M END > (S0621) S0621 > (S0621) 5-Phenyl[1,3]thiazolo[2,3-c][1,2,4]triazole-3-thiol > (S0621) 26542-65-4 > (S0621) HC; SH > (S0621) Thiazolo[2,3-c][1,2,4]triazole-3-thiol, 5-phenyl- > (S0621) true $$$$ -ISIS- 11270914432D 16 18 0 0 0 0 0 0 0 0999 V2000 2.4042 -0.1375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.8542 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 1.1833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 1.0208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 0.1333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 -0.2042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 -3.8667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 3 2 0 0 0 0 7 2 1 0 0 0 0 8 4 2 0 0 0 0 9 4 1 0 0 0 0 10 3 1 0 0 0 0 11 9 2 0 0 0 0 12 9 1 0 0 0 0 13 14 1 0 0 0 0 14 12 2 0 0 0 0 15 11 1 0 0 0 0 16 13 1 0 0 0 0 7 8 1 0 0 0 0 6 5 1 0 0 0 0 15 13 2 0 0 0 0 M END > (S0622) S0622 > (S0622) 5-(4-Chlorophenyl)[1,3]thiazolo[2,3-c][1,2,4]triazole-3-thiol > (S0622) 610276-80-7 > (S0622) HA; HC; SH > (S0622) Thiazolo[2,3-c][1,2,4]triazole-3-thiol, 5-(4-chlorophenyl)- > (S0622) true $$$$ -ISIS- 12091012012D 19 21 0 0 0 0 0 0 0 0999 V2000 0.3792 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6375 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 0.1833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9375 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 1.5750 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.9917 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 -0.1250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4375 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6958 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 2.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 0.6333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 2.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 3.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8958 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4625 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7125 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1708 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2833 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 8 2 0 0 0 0 10 4 2 0 0 0 0 11 6 1 0 0 0 0 12 5 1 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 15 8 1 0 0 0 0 16 9 1 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 19 17 1 0 0 0 0 9 7 1 0 0 0 0 3 6 2 0 0 0 0 19 18 1 0 0 0 0 M END > (S0625) S0625 > (S0625) 3-allyl-2-sulfanyl-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one > (S0625) - > (S0625) HC; SH > (S0625) true $$$$ -ISIS- 12091012012D 12 12 0 0 0 0 0 0 0 0999 V2000 0.6792 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 0.5833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8917 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 0.3583 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 3.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.2667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 4 3 0 0 0 0 7 3 1 0 0 0 0 8 2 1 0 0 0 0 9 5 1 0 0 0 0 10 7 2 0 0 0 0 11 12 1 0 0 0 0 12 7 1 0 0 0 0 8 9 2 0 0 0 0 M END > (S0626) S0626 > (S0626) 2-chloro-N-(3-cyano-2-thienyl)acetamide > (S0626) - > (S0626) HA; HC > (S0626) true $$$$ -ISIS- 07201111452D 18 19 0 0 0 0 0 0 0 0999 V2000 3.0250 0.8708 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.3667 0.8708 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.5375 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7000 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1125 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 1.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7000 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 2.3000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9375 0.8750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -0.5625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 11 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 5 2 0 0 0 0 7 14 2 0 0 0 0 8 1 1 0 0 0 0 9 1 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 4 2 0 0 0 0 13 3 2 0 0 0 0 14 13 1 0 0 0 0 15 6 1 0 0 0 0 16 7 1 0 0 0 0 17 4 1 0 0 0 0 18 17 1 0 0 0 0 10 2 1 0 0 0 0 6 7 1 0 0 0 0 M END > (S0627) S0627 > (S0627) 2-chloro-1-[4-(3,4-dichlorophenyl)-1-piperazinyl]-1-ethanone > (S0627) - > (S0627) HA; HC > (S0627) true $$$$ -ISIS- 07201111452D 16 17 0 0 0 0 0 0 0 0999 V2000 0.8167 0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 -0.4042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6125 -0.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 2.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 1.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 1.7958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9458 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3458 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 0.7625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 8 2 0 0 0 0 11 7 1 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 15 1 0 0 0 0 15 8 1 0 0 0 0 16 13 1 0 0 0 0 5 4 2 0 0 0 0 12 16 1 0 0 0 0 M END > (S0629) S0629 > (S0629) 2-[(2-chloroacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide > (S0629) - > (S0629) HA; HC > (S0629) true $$$$ -ISIS- 12091012012D 28 30 0 0 0 0 0 0 0 0999 V2000 1.5667 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -0.5125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 0.7583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 1.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 -0.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 -0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 -0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2583 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 1.9833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 0.8958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6708 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6708 -0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5083 -0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5083 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9125 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 16 1 0 0 0 0 11 7 2 0 0 0 0 12 8 1 0 0 0 0 13 8 2 0 0 0 0 14 9 2 0 0 0 0 15 9 1 0 0 0 0 16 15 2 0 0 0 0 17 14 1 0 0 0 0 18 10 1 0 0 0 0 19 7 1 0 0 0 0 20 21 1 0 0 0 0 21 12 1 0 0 0 0 22 18 2 0 0 0 0 23 18 1 0 0 0 0 24 19 1 0 0 0 0 25 24 1 0 0 0 0 26 23 2 0 0 0 0 27 22 1 0 0 0 0 28 26 1 0 0 0 0 5 4 1 0 0 0 0 17 10 2 0 0 0 0 27 28 2 0 0 0 0 M END > (S0630) S0630 > (S0630) ethyl 4-[1,1'-biphenyl]-4-yl-2-[(3-chloropropanoyl)amino]-3-thiophenecarboxylate > (S0630) - > (S0630) HA; HC > (S0630) true $$$$ -ISIS- 07201111452D 15 17 0 0 0 0 0 0 0 0999 V2000 2.3792 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1500 0.7958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0542 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -0.4542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 -0.1917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 1.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 2.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2875 0.5083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1000 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 5 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 9 1 0 0 0 0 9 6 2 0 0 0 0 10 4 1 0 0 0 0 11 3 1 0 0 0 0 12 7 2 0 0 0 0 13 10 1 0 0 0 0 14 11 1 0 0 0 0 15 14 1 0 0 0 0 3 4 2 0 0 0 0 8 7 1 0 0 0 0 13 14 1 0 0 0 0 M END > (S0632) S0632 > (S0632) 7-methyl-4a,5,6,7,8,9a-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one > (S0632) - > (S0632) AM; HC > (S0632) true $$$$ -ISIS- 12091012012D 16 18 0 0 0 0 0 0 0 0999 V2000 -2.3958 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1333 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8333 2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 0.3750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2208 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3333 0.6958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 2.0833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4708 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0875 3.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 3.6458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8958 2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2958 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5625 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 2 0 0 0 0 8 5 2 0 0 0 0 9 7 1 0 0 0 0 10 3 1 0 0 0 0 11 10 1 0 0 0 0 12 5 1 0 0 0 0 13 8 1 0 0 0 0 14 9 1 0 0 0 0 15 12 1 0 0 0 0 16 14 1 0 0 0 0 8 4 1 0 0 0 0 15 13 1 0 0 0 0 6 9 2 0 0 0 0 M END > (S0633) S0633 > (S0633) 2-ethyl-4-hydrazino-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine > (S0633) - > (S0633) AM; HC > (S0633) true $$$$ -ISIS- 12091012012D 21 23 0 0 0 0 0 0 0 0999 V2000 -1.3958 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 -4.2167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0375 -2.9792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0375 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1750 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1750 -4.0625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6583 -3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6625 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 -1.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 -4.2167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4875 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 -2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 -2.9125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3333 -1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9708 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8208 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6333 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 7 2 0 0 0 0 10 7 1 0 0 0 0 11 4 2 0 0 0 0 12 6 1 0 0 0 0 13 10 1 0 0 0 0 14 5 1 0 0 0 0 15 14 1 0 0 0 0 16 15 2 0 0 0 0 17 13 1 0 0 0 0 18 10 2 0 0 0 0 19 13 2 0 0 0 0 20 18 1 0 0 0 0 21 20 2 0 0 0 0 8 9 1 0 0 0 0 6 3 2 0 0 0 0 21 19 1 0 0 0 0 M END > (S0635) S0635 > (S0635) 3-allyl-5-(2-chlorophenyl)-2-sulfanylthieno[2,3-d]pyrimidin-4(3H)-one > (S0635) - > (S0635) HA; HC; SH > (S0635) true $$$$ -ISIS- 12091012012D 21 23 0 0 0 0 0 0 0 0999 V2000 2.1250 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1250 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 -2.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -0.9000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.5542 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 -1.9792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 0.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 -2.1375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1208 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4583 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5375 2.0708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 7 2 0 0 0 0 10 7 1 0 0 0 0 11 4 2 0 0 0 0 12 6 1 0 0 0 0 13 5 1 0 0 0 0 14 13 1 0 0 0 0 15 10 2 0 0 0 0 16 10 1 0 0 0 0 17 14 2 0 0 0 0 18 19 1 0 0 0 0 19 16 2 0 0 0 0 20 15 1 0 0 0 0 21 18 1 0 0 0 0 8 9 1 0 0 0 0 6 3 2 0 0 0 0 18 20 2 0 0 0 0 M END > (S0636) S0636 > (S0636) 3-allyl-5-(4-fluorophenyl)-2-sulfanylthieno[2,3-d]pyrimidin-4(3H)-one > (S0636) - > (S0636) FL; HC; SH > (S0636) true $$$$ -ISIS- 11270914432D 11 12 0 0 0 0 0 0 0 0999 V2000 2.9417 -0.8417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9417 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3792 -0.8417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 2 1 0 0 0 0 7 2 1 0 0 0 0 8 3 2 0 0 0 0 9 4 2 0 0 0 0 10 8 1 0 0 0 0 11 10 2 0 0 0 0 7 5 2 0 0 0 0 9 11 1 0 0 0 0 M END > (S0637) S0637 > (S0637) 2-quinolinethiol > (S0637) 2637-37-8 > (S0637) HC; SH; Q > (S0637) 2-mercaptoquinoline > (S0637) true $$$$ -ISIS- 07201111452D 15 16 0 0 0 0 0 0 0 0999 V2000 1.3792 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 -0.7125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 1.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -0.7167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 0.9083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1958 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 3 1 0 0 0 0 10 6 1 0 0 0 0 11 7 1 0 0 0 0 12 7 2 0 0 0 0 13 12 1 0 0 0 0 14 11 2 0 0 0 0 15 13 2 0 0 0 0 4 5 1 0 0 0 0 15 14 1 0 0 0 0 M END > (S0638) S0638 > (S0638) 2-amino-4-phenyl-3-thiophenecarboxamide > (S0638) - > (S0638) AM; HC > (S0638) true $$$$ -ISIS- 07201111452D 17 19 0 0 0 0 0 0 0 0999 V2000 5.1292 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4042 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -0.4542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6625 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2167 -0.1042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4792 1.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7625 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1125 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 2.2458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 3.4208 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 6 2 0 0 0 0 9 2 1 0 0 0 0 10 8 1 0 0 0 0 11 9 2 0 0 0 0 12 9 1 0 0 0 0 13 6 1 0 0 0 0 14 16 1 0 0 0 0 15 11 1 0 0 0 0 16 12 2 0 0 0 0 17 14 1 0 0 0 0 3 5 1 0 0 0 0 7 10 2 0 0 0 0 15 14 2 0 0 0 0 M END > (S0639) S0639 > (S0639) 4-chloro-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine > (S0639) - > (S0639) FL; HA; HC > (S0639) true $$$$ -ISIS- 11270914432D 14 15 0 0 0 0 0 0 0 0999 V2000 1.2292 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 -0.4667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 1.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9375 2.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 2.6125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 6 2 0 0 0 0 8 2 1 0 0 0 0 9 11 1 0 0 0 0 10 4 2 0 0 0 0 11 6 1 0 0 0 0 12 5 2 0 0 0 0 13 10 1 0 0 0 0 14 13 2 0 0 0 0 5 3 1 0 0 0 0 12 14 1 0 0 0 0 M END > (S0640) S0640 > (S0640) 2-chloro-1-(2-methyl-1H-indol-3-yl)-1-ethanone > (S0640) 38693-08-2 > (S0640) AK; HA; HC; IN > (S0640) 1-ethanone, 2-chloro-1-(2-methyl-1H-indol-3-yl)- > (S0640) true $$$$ -ISIS- 12091012012D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.4583 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 0.4458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 1.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6958 0.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 1.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4583 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 1.8708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6958 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 6 1 0 0 0 0 5 1 2 0 0 0 0 6 3 2 0 0 0 0 7 1 1 0 0 0 0 8 5 1 0 0 0 0 9 2 1 0 0 0 0 10 2 2 0 0 0 0 11 5 1 0 0 0 0 12 11 2 0 0 0 0 13 14 1 0 0 0 0 14 9 1 0 0 0 0 15 7 1 0 0 0 0 16 15 1 0 0 0 0 8 16 1 0 0 0 0 12 6 1 0 0 0 0 M END > (S0641) S0641 > (S0641) 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide > (S0641) 42477-08-7 > (S0641) HA; HC > (S0641) true $$$$ -ISIS- 12091012012D 18 19 0 0 0 0 0 0 0 0999 V2000 1.1000 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -0.6667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 -0.0042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 2.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 1.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 1.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 1.4208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5958 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5958 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 8 2 0 0 0 0 11 7 1 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 15 1 0 0 0 0 15 8 1 0 0 0 0 16 11 1 0 0 0 0 17 12 1 0 0 0 0 18 13 1 0 0 0 0 4 5 2 0 0 0 0 17 18 1 0 0 0 0 M END > (S0642) S0642 > (S0642) methyl 2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate > (S0642) - > (S0642) HA; HC > (S0642) true $$$$ -ISIS- 12091012012D 22 23 0 0 0 0 0 0 0 0999 V2000 1.6042 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 -0.6750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -0.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6083 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 1.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5958 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 1.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 1.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0333 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0333 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 2.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 8 1 0 0 0 0 10 6 1 0 0 0 0 11 9 2 0 0 0 0 12 8 2 0 0 0 0 13 16 2 0 0 0 0 14 7 2 0 0 0 0 15 10 2 0 0 0 0 16 12 1 0 0 0 0 17 7 1 0 0 0 0 18 19 1 0 0 0 0 19 10 1 0 0 0 0 20 11 1 0 0 0 0 21 13 1 0 0 0 0 22 17 1 0 0 0 0 5 4 1 0 0 0 0 11 13 1 0 0 0 0 M END > (S0643) S0643 > (S0643) methyl 2-[(2-chloroacetyl)amino]-4-(3,4-dimethylphenyl)-3-thiophenecarboxylate > (S0643) - > (S0643) HA; HC > (S0643) true $$$$ -ISIS- 12091012012D 17 18 0 0 0 0 0 0 0 0999 V2000 1.2125 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 1.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 0.4958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1292 1.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 0.7208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 3.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9417 -0.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 2.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5375 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9500 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 -1.4417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 1.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 8 2 0 0 0 0 11 7 1 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 15 1 0 0 0 0 15 8 1 0 0 0 0 16 13 1 0 0 0 0 17 11 1 0 0 0 0 4 5 2 0 0 0 0 12 16 1 0 0 0 0 M END > (S0644) S0644 > (S0644) methyl 2-[(2-chloroacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate > (S0644) - > (S0644) HA; HC > (S0644) true $$$$ -ISIS- 12091012012D 14 16 0 0 0 0 0 0 0 0999 V2000 0.6417 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9000 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 -0.4667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 -0.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 1.2458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4375 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 2.2083 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2625 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5125 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0625 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 2 0 0 0 0 8 5 2 0 0 0 0 9 7 1 0 0 0 0 10 3 1 0 0 0 0 11 5 1 0 0 0 0 12 8 1 0 0 0 0 13 11 1 0 0 0 0 14 9 1 0 0 0 0 8 4 1 0 0 0 0 13 12 1 0 0 0 0 6 9 2 0 0 0 0 M END > (S0645) S0645 > (S0645) 2-methyl-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine-4-thiol > (S0645) - > (S0645) HC; SH > (S0645) true $$$$ -ISIS- 11270914432D 18 20 0 0 0 0 0 0 0 0999 V2000 2.9792 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 -1.7125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -1.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -0.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7375 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 0.9583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5208 1.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 6 2 0 0 0 0 9 2 1 0 0 0 0 10 8 1 0 0 0 0 11 9 2 0 0 0 0 12 9 1 0 0 0 0 13 6 1 0 0 0 0 14 15 1 0 0 0 0 15 12 2 0 0 0 0 16 11 1 0 0 0 0 17 14 1 0 0 0 0 18 17 1 0 0 0 0 3 5 1 0 0 0 0 7 10 2 0 0 0 0 16 14 2 0 0 0 0 M END > (S0646) S0646 > (S0646) 4-chloro-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine > (S0646) 312584-53-5 > (S0646) HA; HC; PM > (S0646) thieno[2,3-d]pyrimidine, 4-chloro-5-(4-methoxyphenyl)- > (S0646) true $$$$ -ISIS- 12091012012D 21 23 0 0 0 0 0 0 0 0999 V2000 4.1542 1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 0.0875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 1.3250 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.5792 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 0.2458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 2.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 0.0875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 2.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7375 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5750 2.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 3.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9125 3.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 4.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 7 2 0 0 0 0 10 7 1 0 0 0 0 11 4 2 0 0 0 0 12 6 1 0 0 0 0 13 5 1 0 0 0 0 14 13 1 0 0 0 0 15 10 2 0 0 0 0 16 10 1 0 0 0 0 17 14 2 0 0 0 0 18 16 2 0 0 0 0 19 15 1 0 0 0 0 20 18 1 0 0 0 0 21 20 1 0 0 0 0 8 9 1 0 0 0 0 6 3 2 0 0 0 0 20 19 2 0 0 0 0 M END > (S0647) S0647 > (S0647) 3-allyl-5-(4-methylphenyl)-2-sulfanylthieno[2,3-d]pyrimidin-4(3H)-one > (S0647) - > (S0647) HC; SH > (S0647) true $$$$ -ISIS- 11270914432D 16 18 0 0 0 0 0 0 0 0999 V2000 0.6500 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 -0.3792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -0.0667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 1.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 2.2958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5208 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7708 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 2 0 0 0 0 8 5 2 0 0 0 0 9 7 1 0 0 0 0 10 3 1 0 0 0 0 11 5 1 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 14 11 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 8 4 1 0 0 0 0 6 9 2 0 0 0 0 16 12 1 0 0 0 0 M END > (S0648) S0648 > (S0648) 4-chloro-2-ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine > (S0648) 401511-17-9 > (S0648) HA; HC; PM > (S0648) [1]benzothieno[2,3-d]pyrimidine, 4-chloro-2-ethyl-5,6,7,8-tetrahydro- > (S0648) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 1.2667 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5125 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 -0.6000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 0.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 2.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 1.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6333 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6333 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 2 1 0 0 0 0 9 6 2 0 0 0 0 10 6 1 0 0 0 0 11 5 1 0 0 0 0 12 7 2 0 0 0 0 13 7 1 0 0 0 0 14 10 1 0 0 0 0 15 14 1 0 0 0 0 16 12 1 0 0 0 0 17 13 2 0 0 0 0 18 17 1 0 0 0 0 5 4 1 0 0 0 0 18 16 2 0 0 0 0 M END > (S0649) S0649 > (S0649) ethyl 2-amino-5-methyl-4-phenyl-3-thiophenecarboxylate > (S0649) 4815-37-6 > (S0649) AC; AM; HC > (S0649) 3-thiophenecarboxylic acid, 2-amino-5-methyl-4-phenyl-, ethyl ester > (S0649) true $$$$ -ISIS- 07201111452D 17 19 0 0 0 0 0 0 0 0999 V2000 1.2875 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 -0.7292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 0.0208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 1.4333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1375 2.0208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9125 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 2.7708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9125 -0.4792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7375 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6333 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 2 1 0 0 0 0 8 5 2 0 0 0 0 9 8 1 0 0 0 0 10 4 1 0 0 0 0 11 3 1 0 0 0 0 12 5 1 0 0 0 0 13 10 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 9 1 0 0 0 0 17 15 1 0 0 0 0 3 6 1 0 0 0 0 7 9 2 0 0 0 0 11 15 1 0 0 0 0 M END > (S0650) S0650 > (S0650) 4-hydrazino-2,7-dimethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine > (S0650) - > (S0650) AM; HC > (S0650) true $$$$ -ISIS- 11270914432D 8 8 0 0 0 0 0 0 0 0999 V2000 0.8292 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6125 0.9875 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 -0.0500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2458 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 0.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 1.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 2 1 0 0 0 0 8 2 1 0 0 0 0 5 6 2 0 0 0 0 M END > (S0651) S0651 > (S0651) 2-thienylboronic acid > (S0651) 6165-68-0 > (S0651) HC; BA > (S0651) 2-thiopheneboronic acid > (S0651) true $$$$ -ISIS- 07201111452D 8 8 0 0 0 0 0 0 0 0999 V2000 0.8292 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 0.9875 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2458 -0.0500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 0.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 1.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 1 2 0 0 0 0 6 3 2 0 0 0 0 7 2 1 0 0 0 0 8 2 1 0 0 0 0 6 4 1 0 0 0 0 M END > (S0652) S0652 > (S0652) 3-thienylboronic acid > (S0652) 6165-69-1 > (S0652) HC; BA > (S0652) true $$$$ -ISIS- 11270914432D 16 18 0 0 0 0 0 0 0 0999 V2000 2.3792 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 0.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 -0.8500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 2.7208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9875 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 6 2 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 6 1 0 0 0 0 11 4 2 0 0 0 0 12 10 2 0 0 0 0 13 5 2 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 11 1 0 0 0 0 5 4 1 0 0 0 0 8 14 2 0 0 0 0 15 16 2 0 0 0 0 M END > (S0655) S0655 > (S0655) 3-(1,3-benzothiazol-2-yl)aniline > (S0655) 41230-21-1 > (S0655) AM; HC > (S0655) benzenamine, 3-(2-benzothiazolyl)- > (S0655) true $$$$ -ISIS- 11270914432D 16 18 0 0 0 0 0 0 0 0999 V2000 3.2667 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -1.6375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -0.3042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5792 -1.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 6 2 0 0 0 0 8 6 1 0 0 0 0 9 11 1 0 0 0 0 10 9 1 0 0 0 0 11 8 2 0 0 0 0 12 7 1 0 0 0 0 13 4 2 0 0 0 0 14 5 2 0 0 0 0 15 14 1 0 0 0 0 16 13 1 0 0 0 0 5 4 1 0 0 0 0 12 9 2 0 0 0 0 15 16 2 0 0 0 0 M END > (S0656) S0656 > (S0656) 4-(1,3-benzothiazol-2-yl)aniline > (S0656) 6278-73-5 > (S0656) AM; HC > (S0656) benzenamine, 4-(2-benzothiazolyl)- > (S0656) true $$$$ -ISIS- 11270914432D 11 12 0 0 0 0 0 0 0 0999 V2000 3.2375 0.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9375 -0.1042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 -2.5792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 3 2 0 0 0 0 6 3 1 0 0 0 0 7 5 1 0 0 0 0 8 6 2 0 0 0 0 9 8 1 0 0 0 0 10 8 1 0 0 0 0 11 4 1 0 0 0 0 2 5 1 0 0 0 0 7 10 2 0 0 0 0 M END > (S0657) S0657 > (S0657) 2-methyl-1,3-benzothiazol-5-amine > (S0657) 13382-43-9 > (S0657) AM; HC > (S0657) 5-benzothiazolamine, 2-methyl- > (S0657) true $$$$ -ISIS- 07201111452D 20 21 0 0 0 0 0 0 0 0999 V2000 3.1042 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 -3.0167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 0.5958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5875 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -0.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -2.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3875 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3792 -1.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 10 6 2 0 0 0 0 11 3 1 0 0 0 0 12 7 1 0 0 0 0 13 7 2 0 0 0 0 14 13 1 0 0 0 0 15 12 2 0 0 0 0 16 6 1 0 0 0 0 17 8 1 0 0 0 0 18 8 1 0 0 0 0 19 8 1 0 0 0 0 20 16 1 0 0 0 0 4 5 1 0 0 0 0 15 9 1 0 0 0 0 M END > (S0658) S0658 > (S0658) methyl 2-amino-4-[4-(tert-butyl)phenyl]-3-thiophenecarboxylate > (S0658) 350989-95-6 > (S0658) AM; HC > (S0658) true $$$$ -ISIS- 07201111452D 17 18 0 0 0 0 0 0 0 0999 V2000 3.5292 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -3.0167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -0.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -2.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7875 -1.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 11 2 0 0 0 0 14 10 1 0 0 0 0 15 13 1 0 0 0 0 16 15 1 0 0 0 0 17 12 1 0 0 0 0 4 5 1 0 0 0 0 14 15 2 0 0 0 0 M END > (S0659) S0659 > (S0659) methyl 2-amino-4-(4-methylphenyl)-3-thiophenecarboxylate > (S0659) - > (S0659) AM; HC > (S0659) true $$$$ -ISIS- 12091012012D 18 19 0 0 0 0 0 0 0 0999 V2000 3.2167 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -2.7167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 0.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -2.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 -0.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1292 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 7 1 0 0 0 0 9 8 2 0 0 0 0 10 7 2 0 0 0 0 11 14 2 0 0 0 0 12 6 2 0 0 0 0 13 3 1 0 0 0 0 14 10 1 0 0 0 0 15 6 1 0 0 0 0 16 9 1 0 0 0 0 17 11 1 0 0 0 0 18 15 1 0 0 0 0 4 5 1 0 0 0 0 9 11 1 0 0 0 0 M END > (S0660) S0660 > (S0660) methyl 2-amino-4-(3,4-dimethylphenyl)-3-thiophenecarboxylate > (S0660) 350990-08-8 > (S0660) AM; HC > (S0660) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 3.4542 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -2.7167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 0.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 -2.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7167 -0.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 0.9000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 14 1 0 0 0 0 14 11 2 0 0 0 0 15 10 1 0 0 0 0 16 13 1 0 0 0 0 17 12 1 0 0 0 0 4 5 1 0 0 0 0 15 13 2 0 0 0 0 M END > (S0661) S0661 > (S0661) methyl 2-amino-4-(4-fluorophenyl)-3-thiophenecarboxylate > (S0661) 350997-12-5 > (S0661) AC; AM; FL; HC > (S0661) 3-thiophenecarboxylic acid, 2-amino-4-(4-fluorophenyl)-, methyl ester > (S0661) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 2.5542 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 -2.2542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 0.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 -0.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8875 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 -1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 9 1 0 0 0 0 13 10 1 0 0 0 0 14 11 1 0 0 0 0 15 13 1 0 0 0 0 5 3 1 0 0 0 0 14 15 1 0 0 0 0 M END > (S0662) S0662 > (S0662) methyl 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate > (S0662) 184174-81-0 > (S0662) AC; AM; HC > (S0662) 4H-cyclohepta[b]thiophene-3-carboxylic acid, 2-amino-5,6,7,8-tetrahydro-, methyl ester > (S0662) true $$$$ -ISIS- 12091012012D 20 22 0 0 0 0 0 0 0 0999 V2000 0.4625 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 -1.9542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8375 1.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 1.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 2.9708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 2.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9625 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6125 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 6 2 0 0 0 0 10 9 1 0 0 0 0 11 7 2 0 0 0 0 12 13 1 0 0 0 0 13 7 1 0 0 0 0 14 6 1 0 0 0 0 15 14 2 0 0 0 0 16 4 2 0 0 0 0 17 5 2 0 0 0 0 18 15 1 0 0 0 0 19 16 1 0 0 0 0 20 17 1 0 0 0 0 4 5 1 0 0 0 0 18 10 2 0 0 0 0 19 20 2 0 0 0 0 M END > (S0665) S0665 > (S0665) N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloroacetamide > (S0665) - > (S0665) HA; HC > (S0665) true $$$$ -ISIS- 07201111452D 20 22 0 0 0 0 0 0 0 0999 V2000 1.4167 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 -1.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8875 0.2833 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1292 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7250 -0.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -1.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4667 -1.6250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6083 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2958 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 8 12 1 0 0 0 0 9 7 2 0 0 0 0 10 6 2 0 0 0 0 11 6 1 0 0 0 0 12 13 1 0 0 0 0 13 11 2 0 0 0 0 14 10 1 0 0 0 0 15 16 1 0 0 0 0 16 7 1 0 0 0 0 17 4 2 0 0 0 0 18 5 2 0 0 0 0 19 17 1 0 0 0 0 20 18 1 0 0 0 0 5 4 1 0 0 0 0 14 12 2 0 0 0 0 20 19 2 0 0 0 0 M END > (S0666) S0666 > (S0666) N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-chloroacetamide > (S0666) - > (S0666) HA; HC > (S0666) true $$$$ -ISIS- 12091012012D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.9333 1.6458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.7500 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0750 0.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2333 2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9458 2.2208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4958 0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1292 2.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 2 1 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 11 10 1 0 0 0 0 M END > (S0667) S0667 > (S0667) 1-(1-azepanyl)-2-chloro-1-ethanone > (S0667) 52227-33-5 > (S0667) HA; HC > (S0667) true $$$$ -ISIS- 12091012012D 21 23 0 0 0 0 0 0 0 0999 V2000 3.3625 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -0.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1125 -1.3250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5125 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5125 -0.9792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 0.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6333 0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 6 2 0 0 0 0 10 9 1 0 0 0 0 11 7 1 0 0 0 0 12 7 2 0 0 0 0 13 15 1 0 0 0 0 14 6 1 0 0 0 0 15 11 1 0 0 0 0 16 14 2 0 0 0 0 17 4 2 0 0 0 0 18 5 2 0 0 0 0 19 16 1 0 0 0 0 20 17 1 0 0 0 0 21 18 1 0 0 0 0 5 4 1 0 0 0 0 10 19 2 0 0 0 0 21 20 2 0 0 0 0 M END > (S0668) S0668 > (S0668) N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-chloropropanamide > (S0668) - > (S0668) HA; HC > (S0668) true $$$$ -ISIS- 12091012012D 21 23 0 0 0 0 0 0 0 0999 V2000 0.6417 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 0.8708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 -0.3000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2083 3.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2083 2.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9208 3.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4833 3.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4958 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4958 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2833 3.4375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6333 3.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 0.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 8 1 0 0 0 0 7 1 1 0 0 0 0 8 13 1 0 0 0 0 9 6 1 0 0 0 0 10 6 2 0 0 0 0 11 7 1 0 0 0 0 12 7 2 0 0 0 0 13 14 2 0 0 0 0 14 12 1 0 0 0 0 15 11 2 0 0 0 0 16 17 1 0 0 0 0 17 9 1 0 0 0 0 18 4 2 0 0 0 0 19 5 2 0 0 0 0 20 18 1 0 0 0 0 21 19 1 0 0 0 0 4 5 1 0 0 0 0 13 15 1 0 0 0 0 20 21 2 0 0 0 0 M END > (S0669) S0669 > (S0669) N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-chloropropanamide > (S0669) - > (S0669) HA; HC > (S0669) true $$$$ -ISIS- 07201111452D 17 18 0 0 0 0 0 0 0 0999 V2000 2.4292 -0.8917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 -2.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -2.0375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 -0.8167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 0.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1833 0.4250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 2 1 0 0 0 0 7 6 1 0 0 0 0 8 3 1 0 0 0 0 9 7 1 0 0 0 0 10 7 2 0 0 0 0 11 12 1 0 0 0 0 12 9 1 0 0 0 0 13 8 2 0 0 0 0 14 8 1 0 0 0 0 15 13 1 0 0 0 0 16 14 2 0 0 0 0 17 16 1 0 0 0 0 5 4 1 0 0 0 0 15 17 2 0 0 0 0 M END > (S0670) S0670 > (S0670) 3-chloro-N-(3-phenyl-1,2,4-thiadiazol-5-yl)propanamide > (S0670) - > (S0670) HA; HC > (S0670) true $$$$ -ISIS- 07201111452D 17 18 0 0 0 0 0 0 0 0999 V2000 2.4375 -0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -2.0417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -2.2167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -0.8125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 0.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1875 0.4208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 -2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 6 1 0 0 0 0 8 3 1 0 0 0 0 9 7 1 0 0 0 0 10 7 2 0 0 0 0 11 12 1 0 0 0 0 12 9 1 0 0 0 0 13 8 2 0 0 0 0 14 8 1 0 0 0 0 15 13 1 0 0 0 0 16 14 2 0 0 0 0 17 16 1 0 0 0 0 4 5 1 0 0 0 0 15 17 2 0 0 0 0 M END > (S0671) S0671 > (S0671) 3-chloro-N-(5-phenyl-1,2,4-thiadiazol-3-yl)propanamide > (S0671) - > (S0671) HA; HC > (S0671) true $$$$ -ISIS- 07201111452D 21 23 0 0 0 0 0 0 0 0999 V2000 1.7292 -0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 -2.1292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 -0.8875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.1542 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -1.9667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 0.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 -2.1292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3042 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9958 2.0208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 7 2 0 0 0 0 10 7 1 0 0 0 0 11 4 2 0 0 0 0 12 6 1 0 0 0 0 13 5 1 0 0 0 0 14 13 1 0 0 0 0 15 10 2 0 0 0 0 16 10 1 0 0 0 0 17 14 2 0 0 0 0 18 19 1 0 0 0 0 19 16 2 0 0 0 0 20 15 1 0 0 0 0 21 18 1 0 0 0 0 9 8 1 0 0 0 0 3 6 2 0 0 0 0 20 18 2 0 0 0 0 M END > (S0680) S0680 > (S0680) 3-allyl-5-(4-chlorophenyl)-2-sulfanylthieno[2,3-d]pyrimidin-4(3H)-one > (S0680) - > (S0680) HC; SH > (S0680) true $$$$ -ISIS- 12091012012D 22 24 0 0 0 0 0 0 0 0999 V2000 2.0292 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -2.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 -2.9875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -1.7500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.4542 -2.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -2.8292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 -0.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -2.9875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0875 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2000 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6958 1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 7 2 0 0 0 0 10 7 1 0 0 0 0 11 10 1 0 0 0 0 12 4 2 0 0 0 0 13 11 2 0 0 0 0 14 6 1 0 0 0 0 15 10 2 0 0 0 0 16 18 2 0 0 0 0 17 5 1 0 0 0 0 18 15 1 0 0 0 0 19 17 1 0 0 0 0 20 19 2 0 0 0 0 21 13 1 0 0 0 0 22 16 1 0 0 0 0 9 8 1 0 0 0 0 3 6 2 0 0 0 0 13 16 1 0 0 0 0 M END > (S0681) S0681 > (S0681) 3-allyl-5-(3,4-dimethylphenyl)-2-sulfanylthieno[2,3-d]pyrimidin-4(3H)-one > (S0681) - > (S0681) HC; SH > (S0681) true $$$$ -ISIS- 12091012012D 20 22 0 0 0 0 0 0 0 0999 V2000 2.0542 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -2.9542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 -1.7167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.4875 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 -2.8000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -0.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -2.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6500 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 -0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5125 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6375 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 7 2 0 0 0 0 10 4 2 0 0 0 0 11 6 1 0 0 0 0 12 7 1 0 0 0 0 13 5 1 0 0 0 0 14 13 1 0 0 0 0 15 14 2 0 0 0 0 16 12 2 0 0 0 0 17 12 1 0 0 0 0 18 17 2 0 0 0 0 19 16 1 0 0 0 0 20 18 1 0 0 0 0 9 8 1 0 0 0 0 3 6 2 0 0 0 0 19 20 2 0 0 0 0 M END > (S0682) S0682 > (S0682) 3-allyl-5-phenyl-2-sulfanylthieno[2,3-d]pyrimidin-4(3H)-one > (S0682) - > (S0682) HC; SH > (S0682) true $$$$ -ISIS- 11270914432D 16 18 0 0 0 0 0 0 0 0999 V2000 2.2042 4.3167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.6542 4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 4.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 3.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 5.6542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 5.4792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8917 4.5917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 3.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 4.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 3 2 0 0 0 0 7 2 1 0 0 0 0 8 4 2 0 0 0 0 9 4 1 0 0 0 0 10 3 1 0 0 0 0 11 9 2 0 0 0 0 12 9 1 0 0 0 0 13 12 2 0 0 0 0 14 11 1 0 0 0 0 15 13 1 0 0 0 0 16 15 1 0 0 0 0 8 7 1 0 0 0 0 5 6 1 0 0 0 0 15 14 2 0 0 0 0 M END > (S0683) S0683 > (S0683) 5-(4-methylphenyl)[1,3]thiazolo[2,3-c][1,2,4]triazole-3-thiol > (S0683) 500112-74-3 > (S0683) HC; SH > (S0683) thiazolo[2,3-c][1,2,4]triazole-3-thiol, 5-(4-methylphenyl)- > (S0683) true $$$$ -ISIS- 12091012012D 19 21 0 0 0 0 0 0 0 0999 V2000 1.9500 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -2.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -1.5542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.3792 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 -2.6375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -0.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 -0.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 -2.8000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3875 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 -1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 7 2 0 0 0 0 10 7 1 0 0 0 0 11 4 2 0 0 0 0 12 10 1 0 0 0 0 13 6 1 0 0 0 0 14 10 2 0 0 0 0 15 5 1 0 0 0 0 16 12 1 0 0 0 0 17 14 1 0 0 0 0 18 15 1 0 0 0 0 19 18 2 0 0 0 0 9 8 1 0 0 0 0 3 6 2 0 0 0 0 17 16 2 0 0 0 0 M END > (S0684) S0684 > (S0684) 3-allyl-5-(2-furyl)-2-sulfanylthieno[2,3-d]pyrimidin-4(3H)-one > (S0684) - > (S0684) HC; SH; FU > (S0684) true $$$$ -ISIS- 12091012012D 25 27 0 0 0 0 0 0 0 0999 V2000 3.2417 2.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 1.4875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 2.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 3.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5250 3.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 1.4875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2375 4.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 4.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 5.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3250 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2375 5.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3250 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 6.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 0.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7583 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 6 2 0 0 0 0 6 4 1 0 0 0 0 7 1 1 0 0 0 0 8 7 3 0 0 0 0 9 4 1 0 0 0 0 10 5 1 0 0 0 0 11 2 1 0 0 0 0 12 9 2 0 0 0 0 13 9 1 0 0 0 0 14 10 1 0 0 0 0 15 10 2 0 0 0 0 16 18 1 0 0 0 0 17 21 2 0 0 0 0 18 13 2 0 0 0 0 19 14 2 0 0 0 0 20 12 1 0 0 0 0 21 15 1 0 0 0 0 22 16 1 0 0 0 0 23 17 1 0 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 3 5 1 0 0 0 0 16 20 2 0 0 0 0 17 19 1 0 0 0 0 M END > (S0687) S0687 > (S0687) 4,6-bis(4-methoxyphenyl)-2-sulfanylnicotinonitrile > (S0687) - > (S0687) HC; SH > (S0687) true $$$$ -ISIS- 12091012012D 25 27 0 0 0 0 0 0 0 0999 V2000 2.7042 2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.9833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 3.0458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 0.9708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 3.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 3.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 4.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 4.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 5.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5250 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 6.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 6 2 0 0 0 0 6 4 1 0 0 0 0 7 1 1 0 0 0 0 8 7 3 0 0 0 0 9 5 1 0 0 0 0 10 9 1 0 0 0 0 11 4 1 0 0 0 0 12 10 2 0 0 0 0 13 16 2 0 0 0 0 14 2 1 0 0 0 0 15 9 2 0 0 0 0 16 15 1 0 0 0 0 17 11 1 0 0 0 0 18 11 2 0 0 0 0 19 20 2 0 0 0 0 20 18 1 0 0 0 0 21 17 2 0 0 0 0 22 19 1 0 0 0 0 23 12 1 0 0 0 0 24 13 1 0 0 0 0 25 22 1 0 0 0 0 3 5 1 0 0 0 0 21 19 1 0 0 0 0 13 12 1 0 0 0 0 M END > (S0688) S0688 > (S0688) 6-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)-2-sulfanylnicotinonitrile > (S0688) - > (S0688) HC; SH > (S0688) true $$$$ -ISIS- 12091012012D 7 7 0 0 0 0 0 0 0 0999 V2000 5.6667 2.0875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1042 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5667 0.7583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 1.0708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9292 1.3333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 2.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 5 4 1 0 0 0 0 M END > (S0690) S0690 > (S0690) 5-amino-1H-1,2,4-triazole-3-thiol > (S0690) 16691-43-3 > (S0690) AM; HC; SH > (S0690) true $$$$ -ISIS- 11270914432D 17 19 0 0 0 0 0 0 0 0999 V2000 -0.8125 5.0667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.3708 5.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0625 5.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9625 6.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 6.2292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1250 5.3417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0375 4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 3.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3750 2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0375 2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 5.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 3.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2208 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5208 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 4 2 0 0 0 0 7 2 1 0 0 0 0 8 3 2 0 0 0 0 9 3 1 0 0 0 0 10 9 2 0 0 0 0 11 10 1 0 0 0 0 12 4 1 0 0 0 0 13 9 1 0 0 0 0 14 15 1 0 0 0 0 15 13 2 0 0 0 0 16 11 1 0 0 0 0 17 14 1 0 0 0 0 5 6 1 0 0 0 0 8 7 1 0 0 0 0 14 11 2 0 0 0 0 M END > (S0691) S0691 > (S0691) 5-(3,4-dimethylphenyl)[1,3]thiazolo[2,3-c][1,2,4]triazole-3-thiol > (S0691) 885268-56-4 > (S0691) HC; SH > (S0691) thiazolo[2,3-c][1,2,4]triazole-3-thiol, 5-(3,4-dimethylphenyl)- > (S0691) true $$$$ -ISIS- 07201111452D 15 17 0 0 0 0 0 0 0 0999 V2000 3.7417 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 -2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -2.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 -3.5917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4042 -3.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 -3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6500 -1.6167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 9 1 0 0 0 0 9 7 2 0 0 0 0 10 6 1 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 14 1 0 0 0 0 4 5 2 0 0 0 0 8 6 2 0 0 0 0 15 13 1 0 0 0 0 M END > (S0692) S0692 > (S0692) 6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidine-4-thiol > (S0692) - > (S0692) HC; SH > (S0692) true $$$$ -ISIS- 07201111452D 17 19 0 0 0 0 0 0 0 0999 V2000 -5.1875 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6458 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4292 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7083 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4667 -1.1000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3833 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4125 -2.1667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0833 -1.6417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3583 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5958 -2.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8458 -0.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5458 0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8833 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7833 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6000 2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2583 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 3.0333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 6 2 0 0 0 0 9 2 1 0 0 0 0 10 8 1 0 0 0 0 11 6 1 0 0 0 0 12 9 2 0 0 0 0 13 9 1 0 0 0 0 14 15 1 0 0 0 0 15 13 2 0 0 0 0 16 12 1 0 0 0 0 17 14 1 0 0 0 0 5 3 1 0 0 0 0 10 7 2 0 0 0 0 14 16 2 0 0 0 0 M END > (S0693) S0693 > (S0693) 5-(4-chlorophenyl)thieno[2,3-d]pyrimidine-4-thiol > (S0693) - > (S0693) HC; SH > (S0693) true $$$$ -ISIS- 07201111452D 18 20 0 0 0 0 0 0 0 0999 V2000 -4.7875 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2458 2.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0292 2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3000 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0667 1.6083 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9708 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0000 0.5458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6708 1.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9875 3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1833 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4500 2.4750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1875 3.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5458 4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4875 4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2958 4.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9333 4.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2375 5.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4333 5.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 6 2 0 0 0 0 9 2 1 0 0 0 0 10 8 1 0 0 0 0 11 6 1 0 0 0 0 12 9 2 0 0 0 0 13 9 1 0 0 0 0 14 15 1 0 0 0 0 15 13 2 0 0 0 0 16 12 1 0 0 0 0 17 14 1 0 0 0 0 18 17 1 0 0 0 0 5 3 1 0 0 0 0 10 7 2 0 0 0 0 14 16 2 0 0 0 0 M END > (S0694) S0694 > (S0694) 5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine-4-thiol > (S0694) - > (S0694) HC; SH > (S0694) true $$$$ -ISIS- 07201111452D 17 19 0 0 0 0 0 0 0 0999 V2000 -2.2500 -8.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -7.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9458 -9.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0250 -8.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 -8.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1333 -9.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1958 -7.2167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9833 -7.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6208 -8.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7333 -8.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4708 -9.9667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 -8.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7250 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4458 -8.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1583 -8.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4375 -9.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1583 -9.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 3 2 0 0 0 0 7 2 1 0 0 0 0 8 4 2 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 3 1 0 0 0 0 12 9 1 0 0 0 0 13 10 2 0 0 0 0 14 10 1 0 0 0 0 15 14 2 0 0 0 0 16 13 1 0 0 0 0 17 15 1 0 0 0 0 8 7 1 0 0 0 0 5 9 2 0 0 0 0 16 17 2 0 0 0 0 M END > (S0697) S0697 > (S0697) 4-chloro-2-methyl-5-phenylthieno[2,3-d]pyrimidine > (S0697) 83548-61-2 > (S0697) HA; HC > (S0697) true $$$$ -ISIS- 07201111452D 19 21 0 0 0 0 0 0 0 0999 V2000 1.6625 2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 3.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9375 3.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 3.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 1.6333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9125 3.9958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 3.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 2.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1375 2.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 1.3208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 3.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7958 1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2625 3.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2000 2.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3708 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 3 2 0 0 0 0 7 2 1 0 0 0 0 8 4 2 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 3 1 0 0 0 0 12 10 1 0 0 0 0 13 10 2 0 0 0 0 14 15 2 0 0 0 0 15 13 1 0 0 0 0 16 12 2 0 0 0 0 17 14 1 0 0 0 0 18 9 1 0 0 0 0 19 17 1 0 0 0 0 8 7 1 0 0 0 0 5 9 2 0 0 0 0 16 14 1 0 0 0 0 M END > (S0698) S0698 > (S0698) 4-chloro-5-(4-methoxyphenyl)-2-methylthieno[2,3-d]pyrimidine > (S0698) - > (S0698) HA; HC > (S0698) true $$$$ -ISIS- 07201111452D 18 20 0 0 0 0 0 0 0 0999 V2000 -2.6333 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 2.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3708 2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 2.5083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6333 1.1333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4208 3.4708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2375 3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1583 2.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0208 0.7708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8333 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2208 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6458 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9458 1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5708 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3875 1.2208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 3 2 0 0 0 0 7 2 1 0 0 0 0 8 4 2 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 3 1 0 0 0 0 12 10 1 0 0 0 0 13 10 2 0 0 0 0 14 15 2 0 0 0 0 15 13 1 0 0 0 0 16 12 2 0 0 0 0 17 14 1 0 0 0 0 18 9 1 0 0 0 0 8 7 1 0 0 0 0 5 9 2 0 0 0 0 16 14 1 0 0 0 0 M END > (S0699) S0699 > (S0699) 4-chloro-5-(4-chlorophenyl)-2-methylthieno[2,3-d]pyrimidine > (S0699) - > (S0699) HA; HC > (S0699) true $$$$ -ISIS- 12091012012D 13 14 0 0 0 0 0 0 0 0999 V2000 -2.5625 -6.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 -6.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2625 -7.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5083 -5.3667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3333 -6.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 -6.1792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 -7.5875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2958 -5.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 -6.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7833 -8.1042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0333 -6.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9583 -5.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 -7.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 2 0 0 0 0 8 5 2 0 0 0 0 9 7 1 0 0 0 0 10 3 1 0 0 0 0 11 5 1 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 8 4 1 0 0 0 0 6 9 2 0 0 0 0 M END > (S0700) S0700 > (S0700) 4-chloro-2,5,6-trimethylthieno[2,3-d]pyrimidine > (S0700) 83548-58-7 > (S0700) HA; HC > (S0700) true $$$$ -ISIS- 07201111452D 18 20 0 0 0 0 0 0 0 0999 V2000 -0.4375 -6.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1458 -5.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9458 -5.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 -5.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1208 -4.9917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9458 -6.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2958 -7.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -6.0417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -7.3875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5833 -5.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1125 -6.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3458 -5.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4750 -6.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8250 -7.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 -7.6375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9833 -5.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2583 -6.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 7 2 0 0 0 0 10 6 1 0 0 0 0 11 9 1 0 0 0 0 12 10 2 0 0 0 0 13 6 2 0 0 0 0 14 15 2 0 0 0 0 15 13 1 0 0 0 0 16 7 1 0 0 0 0 17 12 1 0 0 0 0 18 14 1 0 0 0 0 3 5 1 0 0 0 0 8 11 2 0 0 0 0 12 14 1 0 0 0 0 M END > (S0701) S0701 > (S0701) 4-chloro-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidine > (S0701) - > (S0701) HA; HC > (S0701) true $$$$ -ISIS- 07201111452D 18 20 0 0 0 0 0 0 0 0999 V2000 -2.0583 -7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5458 -6.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8333 -6.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 -6.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0125 -5.8875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8083 -6.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5750 -7.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 -7.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 -8.1042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 -7.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3083 -6.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9958 -7.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5333 -8.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9583 -8.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2208 -8.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7333 -6.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 -7.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6583 -8.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 2 0 0 0 0 7 3 1 0 0 0 0 8 1 1 0 0 0 0 9 8 2 0 0 0 0 10 9 1 0 0 0 0 11 7 1 0 0 0 0 12 11 2 0 0 0 0 13 7 2 0 0 0 0 14 15 2 0 0 0 0 15 13 1 0 0 0 0 16 12 1 0 0 0 0 17 10 1 0 0 0 0 18 14 1 0 0 0 0 6 5 1 0 0 0 0 4 10 2 0 0 0 0 12 14 1 0 0 0 0 M END > (S0702) S0702 > (S0702) 5-(3,4-dimethylphenyl)-2-methylthieno[2,3-d]pyrimidine > (S0702) - > (S0702) HC > (S0702) true $$$$ -ISIS- 12091012012D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.6583 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 -3.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3250 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6458 -4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 -4.6042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2458 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 -1.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -4.2417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8333 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8458 -3.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 -2.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2208 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4333 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4125 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8083 -1.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6208 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 14 1 0 0 0 0 14 11 2 0 0 0 0 15 10 1 0 0 0 0 16 13 1 0 0 0 0 17 12 1 0 0 0 0 18 16 1 0 0 0 0 4 5 1 0 0 0 0 15 13 2 0 0 0 0 M END > (S0704) S0704 > (S0704) methyl 2-amino-4-(4-methoxyphenyl)-3-thiophenecarboxylate > (S0704) 350988-34-0 > (S0704) AM; HC > (S0704) true $$$$ -ISIS- 12091012012D 17 18 0 0 0 0 0 0 0 0999 V2000 -2.2958 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1000 -2.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9583 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2750 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5583 -3.7125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8833 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6833 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2958 -0.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 -3.3542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4708 -1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4833 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 -1.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8500 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0625 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0458 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4333 -0.1667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6333 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 14 1 0 0 0 0 14 11 2 0 0 0 0 15 10 1 0 0 0 0 16 13 1 0 0 0 0 17 12 1 0 0 0 0 4 5 1 0 0 0 0 15 13 2 0 0 0 0 M END > (S0705) S0705 > (S0705) methyl 2-amino-4-(4-chlorophenyl)-3-thiophenecarboxylate > (S0705) 350997-10-3 > (S0705) AM; HC > (S0705) true $$$$ -ISIS- 07201111452D 17 18 0 0 0 0 0 0 0 0999 V2000 -1.4458 -7.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -7.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1083 -8.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 -8.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7083 -8.8917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8333 -7.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 -6.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6333 -7.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 -6.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 -8.5292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2000 -6.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8500 -8.0917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6208 -6.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2208 -6.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 -7.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1958 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -5.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 3 1 0 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 13 6 2 0 0 0 0 14 8 2 0 0 0 0 15 11 1 0 0 0 0 16 13 1 0 0 0 0 17 16 2 0 0 0 0 5 4 1 0 0 0 0 17 14 1 0 0 0 0 M END > (S0706) S0706 > (S0706) methyl 2-amino-4-(2-chlorophenyl)-3-thiophenecarboxylate > (S0706) 350997-11-4 > (S0706) AM; HC > (S0706) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 -2.1083 -6.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3083 -6.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3708 -7.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 -7.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8208 -8.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 -8.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4708 -6.4292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6583 -6.2542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7208 -7.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 -7.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -8.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1708 -7.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4083 -5.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -8.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 -6.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9625 -4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 5 2 0 0 0 0 7 8 1 0 0 0 0 8 1 1 0 0 0 0 9 7 1 0 0 0 0 10 4 1 0 0 0 0 11 6 1 0 0 0 0 12 3 1 0 0 0 0 13 8 1 0 0 0 0 14 11 1 0 0 0 0 15 10 1 0 0 0 0 16 13 1 0 0 0 0 12 9 1 0 0 0 0 4 6 1 0 0 0 0 M END > (S0707) S0707 > (S0707) 1-ethyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline > (S0707) 71627-27-5 > (S0707) AM; HC > (S0707) isoquinoline, 1-ethyl-1,2,3,4-tetrahydro-6,7-dimethoxy- > (S0707) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 -4.8083 0.0208 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -6.2292 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0833 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5208 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2292 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9417 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6542 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6542 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9417 1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8083 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0833 -1.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5208 1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3792 1.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3792 -0.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3708 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6583 -0.3917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.3792 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3792 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 12 1 0 0 0 0 6 2 2 0 0 0 0 7 6 1 0 0 0 0 8 9 1 0 0 0 0 9 5 2 0 0 0 0 10 1 1 0 0 0 0 11 3 2 0 0 0 0 12 10 1 0 0 0 0 13 8 1 0 0 0 0 14 7 1 0 0 0 0 15 3 1 0 0 0 0 16 15 1 0 0 0 0 17 14 1 0 0 0 0 18 13 1 0 0 0 0 2 5 1 0 0 0 0 7 8 2 0 0 0 0 M END > (S0714) S0714 > (S0714) 2-chloro-1-[6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl]-1-ethanone > (S0714) 111631-72-2 > (S0714) AM; HA; HC > (S0714) isoquinoline, 2-(2-chloroacetyl)-1,2,3,4-tetrahydro-6,7-dimethoxy- > (S0714) true $$$$ -ISIS- 12091012012D 17 18 0 0 0 0 0 0 0 0999 V2000 -1.0375 -2.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6333 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8458 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1833 -0.7167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9333 -1.0542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 -1.1917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4208 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2083 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2208 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5875 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7833 -3.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8000 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1833 -4.1667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 -2.3917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5125 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 6 1 0 0 0 0 8 3 1 0 0 0 0 9 7 2 0 0 0 0 10 8 2 0 0 0 0 11 8 1 0 0 0 0 12 14 1 0 0 0 0 13 10 1 0 0 0 0 14 11 2 0 0 0 0 15 12 1 0 0 0 0 16 17 1 0 0 0 0 17 7 1 0 0 0 0 5 4 1 0 0 0 0 12 13 2 0 0 0 0 M END > (S0716) S0716 > (S0716) 2-chloro-N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]acetamide > (S0716) - > (S0716) HA; HC > (S0716) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 -4.1583 -3.8667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -3.5333 -3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8708 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8625 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6875 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1583 -4.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8708 -5.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4458 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4375 -5.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8500 -1.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4375 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8708 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7208 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7208 -4.6917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6333 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1583 -6.3542