-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 $$$$ -ISIS- 11270914432D 16 18 0 0 0 0 0 0 0 0999 V2000 1.7917 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 0.1833 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.3625 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 2.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 5 2 0 0 0 0 8 5 1 0 0 0 0 9 8 2 0 0 0 0 10 3 1 0 0 0 0 11 1 1 0 0 0 0 12 4 1 0 0 0 0 13 6 1 0 0 0 0 14 15 1 0 0 0 0 15 11 1 0 0 0 0 16 13 1 0 0 0 0 14 6 1 0 0 0 0 7 4 1 0 0 0 0 16 12 1 0 0 0 0 M END > (S0229) S0229 > (S0229) 8-Hydroxy-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinoline-9-carbaldehyde > (S0229) 63149-33-7 > (S0229) 70-72 œC (ref. 2) > (S0229) AK; HC; DY > (S0229) 9-Formyl-8-hydroxyjulolidine > (S0229) true $$$$ -ISIS- 11270914432D 21 24 0 0 0 0 0 0 0 0999 V2000 4.8167 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -3.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 -3.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -3.8917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.6750 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5375 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -3.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 -1.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -4.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -4.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 -5.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2500 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 7 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 1 2 0 0 0 0 7 6 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 10 8 1 0 0 0 0 11 7 2 0 0 0 0 12 1 1 0 0 0 0 13 2 2 0 0 0 0 14 12 2 0 0 0 0 15 4 1 0 0 0 0 16 9 1 0 0 0 0 17 20 1 0 0 0 0 18 10 1 0 0 0 0 19 15 1 0 0 0 0 20 16 1 0 0 0 0 21 12 1 0 0 0 0 5 3 1 0 0 0 0 8 4 1 0 0 0 0 18 19 1 0 0 0 0 10 17 1 0 0 0 0 M END > (S0244) S0244 > (S0244) 10-Acetyl-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11-one > (S0244) 55804-67-6 > (S0244) 452.0 > (S0244) AK; HC; DY > (S0244) Coumarin 334; C 334; 1H,5H,11H-[1]Benzopyrano[6,7,8-ij]quinolizin-11-one, 10-acetyl-2,3,6,7-tetrahydro- (9CI); Coumarin 521 > (S0244) true $$$$ -ISIS- 11270914432D 14 14 0 0 0 0 0 0 0 0999 V2000 3.0042 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 2.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 2.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 0.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8625 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2875 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2875 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9958 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9958 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 5 1 0 0 0 0 11 5 2 0 0 0 0 12 10 2 0 0 0 0 13 11 1 0 0 0 0 14 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > (S0273) S0273 > (S0273) 5-Oxo-5-phenylpentanoic acid > (S0273) 1501-05-9 > (S0273) AC; AK > (S0273) 4-Benzoylbutyric acid > (S0273) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 2.1042 -0.5875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.5167 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -3.0542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8292 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 2.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 -3.4292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 -3.9042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 1.9208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 2 1 0 0 0 0 10 6 2 0 0 0 0 11 9 2 0 0 0 0 12 7 1 0 0 0 0 13 7 1 0 0 0 0 14 7 1 0 0 0 0 15 3 1 0 0 0 0 16 4 1 0 0 0 0 17 6 1 0 0 0 0 18 19 1 0 0 0 0 19 9 1 0 0 0 0 20 21 1 0 0 0 0 21 17 2 0 0 0 0 5 2 1 0 0 0 0 8 20 2 0 0 0 0 M END > (S0309) S0309 > (S0309) 2-Chloro-1-{2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}-1-ethanone > (S0309) 314245-30-2 > (S0309) AK; FL; HA; HC; PY > (S0309) 1-Ethanone, 2-chloro-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]- > (S0309) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 0.6000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 1.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 1.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 1.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 2 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 6 2 0 0 0 0 11 5 1 0 0 0 0 12 4 2 0 0 0 0 13 3 1 0 0 0 0 14 12 1 0 0 0 0 15 14 1 0 0 0 0 13 14 2 0 0 0 0 11 9 2 0 0 0 0 M END > (S0388) S0388 > (S0388) 4'-Methyl[1,1'-biphenyl]-4-carbaldehyde > (S0388) 36393-42-7 > (S0388) AK; BP > (S0388) [1,1'-Biphenyl]-4-carboxaldehyde, 4'-methyl- > (S0388) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 0.4542 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 1.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 -0.5625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 2 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 4 2 0 0 0 0 12 3 1 0 0 0 0 13 6 2 0 0 0 0 14 5 1 0 0 0 0 15 9 1 0 0 0 0 12 9 2 0 0 0 0 14 10 2 0 0 0 0 M END > (S0389) S0389 > (S0389) 4'-Chloro[1,1'-biphenyl]-4-carbaldehyde > (S0389) 80565-30-6 > (S0389) AK; HA; BP > (S0389) [1,1'-Biphenyl]-4-carboxaldehyde, 4'-chloro- > (S0389) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 0.3250 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 1.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8125 -0.5625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 2 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 4 2 0 0 0 0 12 3 1 0 0 0 0 13 6 2 0 0 0 0 14 5 1 0 0 0 0 15 9 1 0 0 0 0 12 9 2 0 0 0 0 14 10 2 0 0 0 0 M END > (S0390) S0390 > (S0390) 4'-Fluoro[1,1'-biphenyl]-4-carbaldehyde > (S0390) 60992-98-5 > (S0390) AK; FL; BP > (S0390) [1,1'-Biphenyl]-4-carboxaldehyde, 4'-fluoro- > (S0390) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 0.9625 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 1.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1875 -0.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8875 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 2 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 6 2 0 0 0 0 12 5 1 0 0 0 0 13 4 2 0 0 0 0 14 3 1 0 0 0 0 15 10 1 0 0 0 0 16 15 1 0 0 0 0 14 10 2 0 0 0 0 12 9 2 0 0 0 0 M END > (S0391) S0391 > (S0391) 4'-Methoxy[1,1'-biphenyl]-4-carbaldehyde > (S0391) 52988-34-8 > (S0391) AK; BP > (S0391) [1,1'-Biphenyl]-4-carboxaldehyde, 4'-methoxy- > (S0391) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 0.4500 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 1.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 1.0833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 -0.5667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 7 1 0 0 0 0 6 1 1 0 0 0 0 7 6 2 0 0 0 0 8 4 2 0 0 0 0 9 4 1 0 0 0 0 10 12 2 0 0 0 0 11 2 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 14 5 1 0 0 0 0 15 9 2 0 0 0 0 16 8 1 0 0 0 0 2 5 2 0 0 0 0 16 13 2 0 0 0 0 M END > (S0392) S0392 > (S0392) 3',4'-Dichloro[1,1'-biphenyl]-4-carbaldehyde > (S0392) 50670-78-5 > (S0392) AK; HA; BP > (S0392) [1,1'-Biphenyl]-4-carboxaldehyde, 3',4'-dichloro- > (S0392) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 0.4417 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 1.8458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 1.0208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 2 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 3 1 0 0 0 0 9 10 1 0 0 0 0 10 5 2 0 0 0 0 11 4 1 0 0 0 0 12 8 1 0 0 0 0 13 1 1 0 0 0 0 14 13 2 0 0 0 0 15 14 1 0 0 0 0 8 15 2 0 0 0 0 11 9 2 0 0 0 0 M END > (S0393) S0393 > (S0393) 3'-Chloro[1,1'-biphenyl]-4-carbaldehyde > (S0393) 400744-49-2 > (S0393) AK; HA; BP > (S0393) [1,1'-Diphenyl]-4-carboxaldehyde, 3'-chloro- > (S0393) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 0.4500 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 2.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 -0.9667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 4 2 0 0 0 0 7 6 1 0 0 0 0 8 2 2 0 0 0 0 9 2 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 15 1 0 0 0 0 13 5 1 0 0 0 0 14 6 1 0 0 0 0 15 9 2 0 0 0 0 16 8 1 0 0 0 0 5 7 2 0 0 0 0 16 12 2 0 0 0 0 M END > (S0394) S0394 > (S0394) 3',5'-Dichloro[1,1'-biphenyl]-4-carbaldehyde > (S0394) 221018-04-8 > (S0394) AK; HA; BP > (S0394) [1,1'-Biphenyl]-4-carboxaldehyde, 3',5'-dichloro- > (S0394) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.4583 1.0125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7375 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 1.8458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1708 0.6083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 1.6083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 1.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 1 1 0 0 0 0 9 5 2 0 0 0 0 10 5 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 2 0 0 0 0 15 9 1 0 0 0 0 16 2 2 0 0 0 0 17 18 2 0 0 0 0 18 16 1 0 0 0 0 17 4 1 0 0 0 0 15 13 2 0 0 0 0 M END > (S0395) S0395 > (S0395) 3'-(Trifluoromethyl)[1,1'-biphenyl]-4-carbaldehyde > (S0395) 100036-64-4 > (S0395) AK; FL; BP > (S0395) [1,1'-Biphenyl]-4-carboxaldehyde, 3'-(trifluoromethyl)- > (S0395) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 0.6042 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1125 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 1.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1125 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 2 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 3 1 0 0 0 0 10 5 2 0 0 0 0 11 4 1 0 0 0 0 12 1 1 0 0 0 0 13 12 2 0 0 0 0 14 13 1 0 0 0 0 15 9 1 0 0 0 0 9 14 2 0 0 0 0 11 8 2 0 0 0 0 M END > (S0396) S0396 > (S0396) 3'-Methyl[1,1'-biphenyl]-4-carbaldehyde > (S0396) 400744-83-4 > (S0396) AK; BP > (S0396) [1,1'-Biphenyl]-4-carboxaldehyde, 3'-methyl- > (S0396) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 0.3417 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 1.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8083 1.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8083 1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 2 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 3 1 0 0 0 0 10 5 2 0 0 0 0 11 4 1 0 0 0 0 12 9 1 0 0 0 0 13 1 1 0 0 0 0 14 13 2 0 0 0 0 15 14 1 0 0 0 0 16 12 1 0 0 0 0 9 15 2 0 0 0 0 11 8 2 0 0 0 0 M END > (S0397) S0397 > (S0397) 3'-Methoxy[1,1'-biphenyl]-4-carbaldehyde > (S0397) 209863-09-2 > (S0397) AK; BP > (S0397) [1,1'-Biphenyl]-4-carboxaldehyde, 3'-methoxy- > (S0397) true $$$$ -ISIS- 11270914432D 13 14 0 0 0 0 0 0 0 0999 V2000 -0.1000 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 0.8000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9958 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 1.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 7 3 1 0 0 0 0 8 3 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 8 1 0 0 0 0 13 7 2 0 0 0 0 5 6 2 0 0 0 0 11 13 1 0 0 0 0 M END > (S0400) S0400 > (S0400) 4-(2-Thienyl)benzaldehyde > (S0400) 107834-03-7 > (S0400) AK; HC > (S0400) Benzaldehyde, 4-(2-thienyl)- > (S0400) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 2.9167 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 2.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 -0.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 -0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0708 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0833 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 7 1 0 0 0 0 5 2 2 0 0 0 0 6 2 1 0 0 0 0 7 9 1 0 0 0 0 8 5 1 0 0 0 0 9 6 2 0 0 0 0 10 4 1 0 0 0 0 11 1 1 0 0 0 0 12 10 1 0 0 0 0 13 10 2 0 0 0 0 14 13 1 0 0 0 0 15 12 2 0 0 0 0 16 14 2 0 0 0 0 8 7 2 0 0 0 0 16 15 1 0 0 0 0 M END > (S0405) S0405 > (S0405) 1-(4-Phenoxyphenyl)-1-ethanone > (S0405) 5031-78-7 > (S0405) AK; BP > (S0405) 1-Ethanone, 1-(4-phenoxyphenyl)- > (S0405) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 1.3792 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 0.8958 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.5167 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4125 -0.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -1.8917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 3.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 6 2 0 0 0 0 9 7 2 0 0 0 0 10 7 1 0 0 0 0 11 2 1 0 0 0 0 12 4 1 0 0 0 0 13 10 2 0 0 0 0 14 9 1 0 0 0 0 15 13 1 0 0 0 0 16 17 1 0 0 0 0 17 6 1 0 0 0 0 18 15 1 0 0 0 0 3 4 1 0 0 0 0 14 15 2 0 0 0 0 M END > (S0436) S0436 > (S0436) 2-Chloro-1-[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]-1-ethanone > (S0436) 300557-74-8 > (S0436) AK; HA; HC; PY > (S0436) 1-Ethanone, 2-chloro-1-[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]- > (S0436) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 3.0042 -1.4500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6667 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 1.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 -2.2542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 1.0708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7167 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -3.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 6 2 0 0 0 0 9 7 2 0 0 0 0 10 2 1 0 0 0 0 11 4 1 0 0 0 0 12 8 1 0 0 0 0 13 15 1 0 0 0 0 14 6 1 0 0 0 0 15 7 1 0 0 0 0 16 8 1 0 0 0 0 17 14 2 0 0 0 0 18 17 1 0 0 0 0 3 5 1 0 0 0 0 18 16 2 0 0 0 0 M END > (S0439) S0439 > (S0439) 2-Chloro-1-[1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1-ethanone > (S0439) 565170-64-1 > (S0439) AK; FL; HA; HC; PY > (S0439) 1-Ethanone, 2-chloro-1-[1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]- > (S0439) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 1.2792 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5125 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 1.1500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.3167 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 2.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 3.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 -1.8625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 3.4458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 6 2 0 0 0 0 9 7 1 0 0 0 0 10 7 2 0 0 0 0 11 2 1 0 0 0 0 12 14 2 0 0 0 0 13 4 1 0 0 0 0 14 10 1 0 0 0 0 15 9 2 0 0 0 0 16 12 1 0 0 0 0 17 18 1 0 0 0 0 18 6 1 0 0 0 0 4 3 1 0 0 0 0 15 12 1 0 0 0 0 M END > (S0440) S0440 > (S0440) 2-Chloro-1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1-ethanone > (S0440) 571159-05-2 > (S0440) AK; HA; HC; PY > (S0440) 1-Ethanone, 2-chloro-1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]- > (S0440) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 2.4792 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -0.0500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.4000 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 2.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 2.4708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 6 2 0 0 0 0 9 2 1 0 0 0 0 10 4 1 0 0 0 0 11 12 1 0 0 0 0 12 6 1 0 0 0 0 13 7 1 0 0 0 0 14 7 2 0 0 0 0 15 14 1 0 0 0 0 16 13 2 0 0 0 0 17 15 2 0 0 0 0 4 3 1 0 0 0 0 16 17 1 0 0 0 0 M END > (S0443) S0443 > (S0443) 2-Chloro-1-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)-1-ethanone > (S0443) 304685-85-6 > (S0443) AK; HA; HC; PY > (S0443) 1-Ethanone, 2-chloro-1-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)- > (S0443) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 0.9167 1.1875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.2667 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 3.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 3.4458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 8 1 0 0 0 0 10 6 1 0 0 0 0 11 13 1 0 0 0 0 12 7 2 0 0 0 0 13 10 2 0 0 0 0 14 3 1 0 0 0 0 15 4 1 0 0 0 0 16 17 1 0 0 0 0 17 7 1 0 0 0 0 18 9 1 0 0 0 0 19 11 1 0 0 0 0 2 5 1 0 0 0 0 11 9 2 0 0 0 0 M END > (S0444) S0444 > (S0444) 2-Chloro-1-[1-(3,4-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1-ethanone > (S0444) 568559-39-7 > (S0444) AK; HA; HC; PY > (S0444) 1-Ethanone, 2-chloro-1-[1-(3,4-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]- > (S0444) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 1.2667 2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 1.2458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.3417 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 2.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3875 3.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 3.4583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 2.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -1.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 6 2 0 0 0 0 9 7 1 0 0 0 0 10 7 2 0 0 0 0 11 2 1 0 0 0 0 12 4 1 0 0 0 0 13 14 2 0 0 0 0 14 10 1 0 0 0 0 15 9 2 0 0 0 0 16 17 1 0 0 0 0 17 6 1 0 0 0 0 18 13 1 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 4 3 1 0 0 0 0 15 13 1 0 0 0 0 M END > (S0447) S0447 > (S0447) 2-Chloro-1-[1-(4-ethoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1-ethanone > (S0447) 315710-86-2 > (S0447) AK; HA; HC; PY > (S0447) 1-Ethanone, 2-chloro-1-[1-(4-ethoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]- > (S0447) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 2.4667 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -0.5500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.6375 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 1.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -3.2000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 1.4708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 6 2 0 0 0 0 9 7 1 0 0 0 0 10 7 2 0 0 0 0 11 2 1 0 0 0 0 12 14 2 0 0 0 0 13 4 1 0 0 0 0 14 10 1 0 0 0 0 15 9 2 0 0 0 0 16 12 1 0 0 0 0 17 18 1 0 0 0 0 18 6 1 0 0 0 0 4 3 1 0 0 0 0 12 15 1 0 0 0 0 M END > (S0448) S0448 > (S0448) 2-Chloro-1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1-ethanone > (S0448) 304685-89-0 > (S0448) AK; FL; HA; HC; PY > (S0448) 1-Ethanone, 2-chloro-1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]- > (S0448) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 2.4792 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -0.6000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.6667 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 2.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 0.5208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -2.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 6 2 0 0 0 0 8 3 1 0 0 0 0 9 2 1 0 0 0 0 10 5 1 0 0 0 0 11 12 1 0 0 0 0 12 6 1 0 0 0 0 13 14 1 0 0 0 0 14 8 1 0 0 0 0 15 13 1 0 0 0 0 5 3 1 0 0 0 0 M END > (S0449) S0449 > (S0449) 2-Chloro-1-[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1-ethanone > (S0449) 379241-47-1 > (S0449) AK; HA; HC; PY > (S0449) 1-Ethanone, 2-chloro-1-[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]- > (S0449) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.6583 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 0.4583 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.9292 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 1.2833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2125 1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 2.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 -0.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0875 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0875 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 2.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 -0.7792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 8 1 0 0 0 0 4 3 1 0 0 0 0 5 1 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 10 2 2 0 0 0 0 11 4 2 0 0 0 0 12 7 1 0 0 0 0 13 7 1 0 0 0 0 14 5 1 0 0 0 0 15 6 2 0 0 0 0 16 15 1 0 0 0 0 17 5 1 0 0 0 0 18 15 1 0 0 0 0 19 4 1 0 0 0 0 14 16 2 0 0 0 0 9 3 1 0 0 0 0 M END > (S0474) S0474 > (S0474) 1-[4-(5-Fluoro-2-hydroxybenzoyl)-1-piperidinyl]-1-ethanone > (S0474) 84162-84-5 > (S0474) AK; AM; FL; HC; PD > (S0474) Methanone, (1-acetyl-4-piperidinyl)(5-fluoro-2-hydroxyphenyl)- > (S0474) true $$$$ -ISIS- 11270914432D 17 17 0 0 0 0 0 0 0 0999 V2000 0.1542 1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 2.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 0.6708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 1.5125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2833 1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2833 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 2.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 -0.5667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 -0.9917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 15 1 0 0 0 0 7 2 1 0 0 0 0 8 3 1 0 0 0 0 9 4 2 0 0 0 0 10 9 1 0 0 0 0 11 3 1 0 0 0 0 12 9 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 7 1 0 0 0 0 17 7 1 0 0 0 0 8 10 2 0 0 0 0 6 14 1 0 0 0 0 M END > (S0475) S0475 > (S0475) (5-Fluoro-2-hydroxyphenyl)(4-piperidinyl)methanone hydrochloride > (S0475) 1182284-28-1 > (S0475) AK; AM; FL; HC; PD > (S0475) Methanone, (5-fluoro-2-hydroxyphenyl)4-piperidinyl-, hydrochloride > (S0475) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 2.8292 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 1.5833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 0.1583 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7208 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7208 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1333 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 7 1 0 0 0 0 4 1 2 0 0 0 0 5 2 2 0 0 0 0 6 2 1 0 0 0 0 7 6 2 0 0 0 0 8 5 1 0 0 0 0 9 3 1 0 0 0 0 10 11 1 0 0 0 0 11 1 1 0 0 0 0 12 9 1 0 0 0 0 13 9 2 0 0 0 0 14 13 1 0 0 0 0 15 12 2 0 0 0 0 16 14 2 0 0 0 0 8 3 2 0 0 0 0 15 16 1 0 0 0 0 M END > (S0628) S0628 > (S0628) 1-[1,1'-biphenyl]-4-yl-2-bromo-1-ethanone > (S0628) 135-73-9 > (S0628) AK; HA; BP > (S0628) 2-bromo-4'-phenylacetophenone > (S0628) true $$$$ -ISIS- 11270914432D 14 15 0 0 0 0 0 0 0 0999 V2000 1.2292 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 -0.4667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 1.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9375 2.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 2.6125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 6 2 0 0 0 0 8 2 1 0 0 0 0 9 11 1 0 0 0 0 10 4 2 0 0 0 0 11 6 1 0 0 0 0 12 5 2 0 0 0 0 13 10 1 0 0 0 0 14 13 2 0 0 0 0 5 3 1 0 0 0 0 12 14 1 0 0 0 0 M END > (S0640) S0640 > (S0640) 2-chloro-1-(2-methyl-1H-indol-3-yl)-1-ethanone > (S0640) 38693-08-2 > (S0640) AK; HA; HC; IN > (S0640) 1-ethanone, 2-chloro-1-(2-methyl-1H-indol-3-yl)- > (S0640) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 -4.1583 -3.8667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -3.5333 -3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8708 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8625 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6875 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1583 -4.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8708 -5.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4458 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4375 -5.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8500 -1.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4375 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8708 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7208 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7208 -4.6917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6333 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1583 -6.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5958 -6.3625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1958 -1.1625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6125 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 3 1 0 0 0 0 9 6 2 0 0 0 0 10 8 2 0 0 0 0 11 9 1 0 0 0 0 12 7 2 0 0 0 0 13 2 1 0 0 0 0 14 9 1 0 0 0 0 15 4 1 0 0 0 0 16 11 2 0 0 0 0 17 12 1 0 0 0 0 18 19 1 0 0 0 0 19 8 1 0 0 0 0 5 3 1 0 0 0 0 16 12 1 0 0 0 0 M END > (S0717) S0717 > (S0717) 2-chloro-1-[1-(2,5-difluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1-ethanone > (S0717) 885268-70-2 > (S0717) AK; FL; HA; HC; PY > (S0717) 1-ethanone, 2-chloro-1-[1-(2,5-difluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]- > (S0717) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 -2.2458 -7.2750 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.6333 -6.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9708 -5.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9583 -6.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7833 -6.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2458 -8.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9625 -8.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5375 -5.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 -8.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9458 -4.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 -9.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9625 -9.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 -6.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 -8.0917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7250 -7.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2458 -9.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6833 -9.7667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2875 -4.5667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -5.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 3 1 0 0 0 0 9 6 2 0 0 0 0 10 8 2 0 0 0 0 11 9 1 0 0 0 0 12 7 2 0 0 0 0 13 2 1 0 0 0 0 14 9 1 0 0 0 0 15 4 1 0 0 0 0 16 11 2 0 0 0 0 17 12 1 0 0 0 0 18 19 1 0 0 0 0 19 8 1 0 0 0 0 5 3 1 0 0 0 0 16 12 1 0 0 0 0 M END > (S0718) S0718 > (S0718) 2-chloro-1-[1-(2,5-dichlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1-ethanone > (S0718) 885268-72-4 > (S0718) AK; HA; HC; PY > (S0718) 1-ethanone, 2-chloro-1-[1-(2,5-dichlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]- > (S0718) true $$$$ -ISIS- 11270914432D 14 14 0 0 0 0 0 0 0 0999 V2000 1.3042 -0.7917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3042 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 2.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 3.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 2 2 0 0 0 0 8 6 2 0 0 0 0 9 7 1 0 0 0 0 10 11 1 0 0 0 0 11 3 1 0 0 0 0 12 1 1 0 0 0 0 13 1 1 0 0 0 0 14 1 1 0 0 0 0 8 4 1 0 0 0 0 M END > (S0738) S0738 > (S0738) 1-[4-(tert-butyl)phenyl]-2-chloro-1-ethanone > (S0738) 21886-62-4 > (S0738) AK; HA > (S0738) 1-ethanone, 2-chloro-1-[4-(1,1-dimethylethyl)phenyl]- > (S0738) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 4.0417 -0.6292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.6250 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 -1.8000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2542 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4125 0.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -3.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -2.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0042 0.3125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1125 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 2 2 0 0 0 0 8 3 2 0 0 0 0 9 6 1 0 0 0 0 10 5 1 0 0 0 0 11 3 1 0 0 0 0 12 2 1 0 0 0 0 13 12 1 0 0 0 0 14 11 1 0 0 0 0 15 14 1 0 0 0 0 10 4 1 0 0 0 0 M END > (S0980) S0980 > (S0980) ethyl 1-(2-chloroacetyl)-4-piperidinecarboxylate > (S0980) 318280-71-6 > (S0980) AC; AK; HA; HC; PD > (S0980) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 3.1667 -0.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8542 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4917 -0.6542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 -1.4250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 0.6833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9417 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 -0.2167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 -4.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 -4.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 6 1 0 0 0 0 8 3 1 0 0 0 0 9 7 2 0 0 0 0 10 8 1 0 0 0 0 11 8 2 0 0 0 0 12 13 2 0 0 0 0 13 11 1 0 0 0 0 14 10 2 0 0 0 0 15 16 1 0 0 0 0 16 7 1 0 0 0 0 17 12 1 0 0 0 0 18 17 1 0 0 0 0 5 4 1 0 0 0 0 14 12 1 0 0 0 0 M END > (S0981) S0981 > (S0981) N1-[5-(4-methoxyphenyl)-1,2,4-thiadiazol-3-yl]-2-chloroacetamide > (S0981) 885269-63-6 > (S0981) AK; HA; HC > (S0981) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 2.6417 -0.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 -0.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 0.6458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 0.9708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 -0.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1250 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 -3.8042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4042 0.9333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 2 1 0 0 0 0 7 6 1 0 0 0 0 8 3 1 0 0 0 0 9 7 2 0 0 0 0 10 8 2 0 0 0 0 11 8 1 0 0 0 0 12 13 1 0 0 0 0 13 11 2 0 0 0 0 14 10 1 0 0 0 0 15 12 1 0 0 0 0 16 17 1 0 0 0 0 17 7 1 0 0 0 0 4 5 1 0 0 0 0 12 14 2 0 0 0 0 M END > (S0982) S0982 > (S0982) N1-[3-(4-chlorophenyl)-1,2,4-thiadiazol-5-yl]-2-chloroacetamide > (S0982) 885269-65-8 > (S0982) AK; HA; HC > (S0982) true $$$$ -ISIS- 11270914432D 8 8 0 0 0 0 0 0 0 0999 V2000 2.2167 -0.7292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5417 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 -2.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8875 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 7 1 1 0 0 0 0 8 1 1 0 0 0 0 5 6 1 0 0 0 0 M END > (S1518) S1518 > (S1518) 2,2-dimethylcyclopentanone > (S1518) 4541-32-6 > (S1518) AK > (S1518) Cyclopentanone, 2,2-dimethyl- (6CI, 7CI, 8CI, 9CI); 2,2-Dimethyl-1-cyclopentanone; 2,2-Dimethylcyclopentanone > (S1518) true $$$$ -ISIS- 11270914432D 12 12 0 0 0 0 0 0 0 0999 V2000 2.4875 -0.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 0.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3125 -0.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 -0.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 1 2 0 0 0 0 6 7 2 0 0 0 0 7 5 1 0 0 0 0 8 2 1 0 0 0 0 9 3 2 0 0 0 0 10 11 2 0 0 0 0 11 5 1 0 0 0 0 12 8 1 0 0 0 0 9 10 1 0 0 0 0 M END > (S1568) S1568 > (S1568) methyl 6-formylpyridine-2-carboxylate > (S1568) 69950-65-8 > (S1568) AK; HC > (S1568) true $$$$ -ISIS- 11270914432D 10 10 0 0 0 0 0 0 0 0999 V2000 4.3542 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 0.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -2.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 -2.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 2 1 0 0 0 0 6 5 2 0 0 0 0 7 3 1 0 0 0 0 8 1 1 0 0 0 0 9 7 2 0 0 0 0 10 7 1 0 0 0 0 4 9 1 0 0 0 0 M END > (S1671) S1671 > (S1671) 2,4-dihydroxybenzaldehyde > (S1671) 95-01-2 > (S1671) AK > (S1671) true $$$$ -ISIS- 11270914432D 14 15 0 0 0 0 0 0 0 0999 V2000 4.8292 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3167 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8292 -1.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 0.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -0.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 3 2 0 0 0 0 8 5 2 0 0 0 0 9 6 2 0 0 0 0 10 7 1 0 0 0 0 11 2 1 0 0 0 0 12 10 2 0 0 0 0 13 10 1 0 0 0 0 14 6 1 0 0 0 0 5 4 1 0 0 0 0 8 12 1 0 0 0 0 M END > (S1673) S1673 > (S1673) 1-(5-hydroxy-2-methyl-1-benzofuran-3-yl)-1-ethanone > (S1673) 28241-99-8 > (S1673) AK; HC; BF > (S1673) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 2.3625 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9375 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5208 -1.5750 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.1792 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3458 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9750 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 -2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 -1.5667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1125 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 -0.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7583 -2.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -2.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -3.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -1.5042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 -4.3542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 10 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 4 2 0 0 0 0 8 2 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 2 2 0 0 0 0 12 5 2 0 0 0 0 13 8 1 0 0 0 0 14 8 1 0 0 0 0 15 17 2 0 0 0 0 16 4 1 0 0 0 0 17 6 1 0 0 0 0 18 15 1 0 0 0 0 19 5 1 0 0 0 0 7 15 1 0 0 0 0 9 3 1 0 0 0 0 M END > (S1681) S1681 > (S1681) 1-[4-(2,4-difluorobenzoyl)-1-piperidinyl]-1-ethanone > (S1681) 25519-77-1 > (S1681) AK; FL; HC; PD > (S1681) true $$$$ -ISIS- 11270914432D 14 14 0 0 0 0 0 0 0 0999 V2000 4.5417 -2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -2.3667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.5417 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 0.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -2.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 4 2 0 0 0 0 7 2 2 0 0 0 0 8 4 1 0 0 0 0 9 8 2 0 0 0 0 10 3 1 0 0 0 0 11 5 1 0 0 0 0 12 5 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 7 6 1 0 0 0 0 M END > (S1682) S1682 > (S1682) 4-(diethylamino)-2-hydroxybenzaldehyde > (S1682) 17754-90-4 > (S1682) AK > (S1682) true $$$$ -ISIS- 11270914432D 9 7 0 0 0 0 0 0 0 0999 V2000 5.7292 -5.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -5.4542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7292 -6.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5125 -6.9042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1667 -5.8667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4542 -5.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -4.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 -5.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 2 1 0 0 0 0 9 2 1 0 0 0 0 M END > (S1709) S1709 > (S1709) 1-amino-3,3-dimethyl-2-butanone hydrochloride > (S1709) 33119-72-1 > (S1709) AK; AM > (S1709) true $$$$ -ISIS- 11270914432D 14 14 0 0 0 0 0 0 0 0999 V2000 1.6792 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -0.6042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3792 0.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5250 -1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1833 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1833 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 2 0 0 0 0 6 3 1 0 0 0 0 7 4 1 0 0 0 0 8 4 1 0 0 0 0 9 4 1 0 0 0 0 10 6 1 0 0 0 0 11 6 2 0 0 0 0 12 10 2 0 0 0 0 13 11 1 0 0 0 0 14 13 2 0 0 0 0 14 12 1 0 0 0 0 M END > (S1710) S1710 > (S1710) (E)-4,4-dimethyl-1-phenyl-1-penten-3-one > (S1710) 538-44-3 > (S1710) AK > (S1710) true $$$$ -ISIS- 11270914432D 14 14 0 0 0 0 0 0 0 0999 V2000 2.1250 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 0.8083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1167 2.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 2 1 0 0 0 0 8 2 1 0 0 0 0 9 2 1 0 0 0 0 10 6 1 0 0 0 0 11 6 2 0 0 0 0 12 10 2 0 0 0 0 13 11 1 0 0 0 0 14 13 2 0 0 0 0 14 12 1 0 0 0 0 M END > (S1711) S1711 > (S1711) 4,4-dimethyl-1-phenyl-3-pentanone > (S1711) 5195-24-4 > (S1711) AK > (S1711) true $$$$ -ISIS- 11270914432D 14 14 0 0 0 0 0 0 0 0999 V2000 7.5417 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8000 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7417 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2417 0.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2667 -4.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4875 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 -3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6042 0.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0375 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6750 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7792 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4250 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8625 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 7 2 0 0 0 0 6 3 1 0 0 0 0 7 8 1 0 0 0 0 8 13 1 0 0 0 0 9 2 1 0 0 0 0 10 6 2 0 0 0 0 11 6 1 0 0 0 0 12 10 1 0 0 0 0 13 11 2 0 0 0 0 14 9 1 0 0 0 0 8 12 2 0 0 0 0 M END > (S1718) S1718 > (S1718) methyl (E)-3-(4-formylphenyl)-2-propenoate > (S1718) 58045-41-3 > (S1718) AC; AK > (S1718) true $$$$ -ISIS- 11270914432D 14 15 0 0 0 0 0 0 0 0999 V2000 2.0417 -4.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 -3.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -3.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 -2.6750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3375 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 -4.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -4.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7625 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7625 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 6 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 3 2 0 0 0 0 8 4 1 0 0 0 0 9 2 1 0 0 0 0 10 8 2 0 0 0 0 11 8 1 0 0 0 0 12 11 2 0 0 0 0 13 10 1 0 0 0 0 14 12 1 0 0 0 0 5 4 1 0 0 0 0 13 14 2 0 0 0 0 M END > (S1719) S1719 > (S1719) 3-hydroxy-5-phenyl-2-cyclohexen-1-one > (S1719) 35376-44-4 > (S1719) AK > (S1719) true $$$$ -ISIS- 11270914432D 12 12 0 0 0 0 0 0 0 0999 V2000 0.8917 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 -1.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6375 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -0.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 -1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 -2.5292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4667 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 2 2 0 0 0 0 8 2 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 10 1 0 0 0 0 5 6 2 0 0 0 0 M END > (S1734) S1734 > (S1734) 1-(2-furyl)-4-methyl-1-pentanone > (S1734) 78072-59-0 > (S1734) AK; HC; FU > (S1734) true $$$$ -ISIS- 11270914432D 13 13 0 0 0 0 0 0 0 0999 V2000 4.7500 -6.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -4.8167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -4.4042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7500 -6.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -6.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 -6.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -7.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 -4.8167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -3.5792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -6.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -8.1250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 5 2 0 0 0 0 10 4 1 0 0 0 0 11 4 1 0 0 0 0 12 9 1 0 0 0 0 13 9 1 0 0 0 0 7 12 2 0 0 0 0 M END > (S1765) S1765 > (S1765) 5-bromo-2-(difluoromethoxy)benzaldehyde > (S1765) 329269-64-9 > (S1765) AK; FL; HA > (S1765) true $$$$ -ISIS- 11270914432D 16 16 0 0 0 0 0 0 0 0999 V2000 4.8750 -1.8417 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3917 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7125 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9875 -0.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 -3.0417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3167 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 -2.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5125 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 4 2 2 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 8 5 1 0 0 0 0 9 1 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 8 2 0 0 0 0 13 8 1 0 0 0 0 14 13 2 0 0 0 0 15 12 1 0 0 0 0 16 14 1 0 0 0 0 2 11 1 0 0 0 0 16 15 2 0 0 0 0 M END > (S1766) S1766 > (S1766) 1-benzyl-4-azepanone hydrochloride > (S1766) 1208-76-0 > (S1766) AK; HC > (S1766) true $$$$ -ISIS- 11270914432D 13 14 0 0 0 0 0 0 0 0999 V2000 5.8292 -6.4917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8167 -5.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 -6.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4917 -6.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5375 -5.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 -5.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5292 -2.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 -3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 -4.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 -4.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5375 -4.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2417 -7.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 -7.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 2 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 6 2 0 0 0 0 11 5 1 0 0 0 0 12 4 1 0 0 0 0 13 3 1 0 0 0 0 13 12 1 0 0 0 0 11 9 2 0 0 0 0 M END > (S1768) S1768 > (S1768) 4-(1,3-dioxolan-2-yl)benzaldehyde > (S1768) 40681-88-7 > (S1768) AK; HC > (S1768) true $$$$ -ISIS- 11270914432D 9 8 0 0 0 0 0 0 0 0999 V2000 4.8750 -1.9667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3917 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9875 -0.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7125 -0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 -3.1667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3167 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5125 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 2 2 0 0 0 0 4 6 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 9 1 0 0 0 0 9 7 1 0 0 0 0 2 8 1 0 0 0 0 M END > (S1769) S1769 > (S1769) 4-azepanone hydrochloride > (S1769) 50492-22-3 > (S1769) AK; AM; HC > (S1769) true $$$$ -ISIS- 11270914432D 12 12 0 0 0 0 0 0 0 0999 V2000 4.7917 0.0750 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.0792 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5042 -0.3292 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.7875 0.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3625 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 1.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -2.4042 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 3 1 0 0 0 0 8 3 1 0 0 0 0 9 8 2 0 0 0 0 10 4 2 0 0 0 0 11 10 1 0 0 0 0 12 10 1 0 0 0 0 11 7 2 0 0 0 0 M CHG 2 1 1 5 -1 M END > (S1799) S1799 > (S1799) 4-bromo-2-nitrobenzaldehyde > (S1799) 5551-12-2 > (S1799) AK; HA; NT > (S1799) true $$$$ -ISIS- 11270914432D 17 17 0 0 0 0 0 0 0 0999 V2000 5.0500 -2.7417 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.4375 -1.6792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.4375 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6667 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6667 -2.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0500 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -2.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0500 -0.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2792 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3417 -2.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0500 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8917 -1.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -4.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5667 -3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 -3.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 3 2 0 0 0 0 8 6 2 0 0 0 0 9 4 1 0 0 0 0 10 5 1 0 0 0 0 11 1 1 0 0 0 0 12 2 1 0 0 0 0 13 9 2 0 0 0 0 14 16 1 0 0 0 0 15 10 1 0 0 0 0 16 15 1 0 0 0 0 17 14 1 0 0 0 0 6 2 1 0 0 0 0 M END > (S1806) S1806 > (S1806) 6-[(2-methoxyethyl)amino]-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbaldehyde > (S1806) 1018301-05-7 > (S1806) AK; AM; HC > (S1806) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 5.0500 -2.7417 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.4375 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4375 -1.6792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.6667 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6667 -2.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0500 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3417 -2.6000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.8167 -2.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3417 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0500 -0.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0500 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4792 -0.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8417 -2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5667 -3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 2 2 0 0 0 0 9 4 1 0 0 0 0 10 6 2 0 0 0 0 11 1 1 0 0 0 0 12 3 1 0 0 0 0 13 9 2 0 0 0 0 14 7 1 0 0 0 0 15 7 1 0 0 0 0 6 3 1 0 0 0 0 M END > (S1807) S1807 > (S1807) 6-(dimethylamino)-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbaldehyde > (S1807) 35824-92-1 > (S1807) AK; HC > (S1807) true $$$$ -ISIS- 11270914432D 16 16 0 0 0 0 0 0 0 0999 V2000 5.5417 -3.2625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.9292 -2.1917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.9292 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 -2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1625 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 -3.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 -1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8292 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8375 -3.1167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 -3.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9750 -1.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0625 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5917 -4.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8125 -4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 3 2 0 0 0 0 8 6 2 0 0 0 0 9 4 1 0 0 0 0 10 5 1 0 0 0 0 11 1 1 0 0 0 0 12 2 1 0 0 0 0 13 9 2 0 0 0 0 14 10 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 6 2 1 0 0 0 0 M END > (S1808) S1808 > (S1808) 1,3-dimethyl-2,4-dioxo-6-(propylamino)-1,2,3,4-tetrahydro-5-pyrimidinecarbaldehyde > (S1808) 1018571-47-5 > (S1808) AK; AM; HC > (S1808) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 5.6792 -2.5625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.0667 -1.4917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.0667 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2917 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6792 -1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9750 -2.4167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -2.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6792 -0.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9667 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6792 -3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8792 -4.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1125 -0.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2000 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7292 -3.6167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2667 -4.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -3.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7375 -4.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 5 1 0 0 0 0 7 4 1 0 0 0 0 8 3 2 0 0 0 0 9 6 2 0 0 0 0 10 5 1 0 0 0 0 11 1 1 0 0 0 0 12 2 1 0 0 0 0 13 16 1 0 0 0 0 14 10 2 0 0 0 0 15 7 1 0 0 0 0 16 15 1 0 0 0 0 17 13 1 0 0 0 0 18 16 1 0 0 0 0 19 18 1 0 0 0 0 6 2 1 0 0 0 0 17 19 1 0 0 0 0 M END > (S1809) S1809 > (S1809) 1,3-dimethyl-2,4-dioxo-6-[(tetrahydro-2-furanylmethyl)amino]-1,2,3,4-tetrahydro-5-pyrimidinecarbaldehyde > (S1809) 1018501-36-4 > (S1809) AK; AM; HC > (S1809) true $$$$ -ISIS- 11270914432D 14 14 0 0 0 0 0 0 0 0999 V2000 5.5417 -3.2625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.9292 -2.1917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.9292 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1625 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 -2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 -3.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 -1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8292 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8375 -3.1167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 -3.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9750 -1.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0625 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 5 1 0 0 0 0 7 3 2 0 0 0 0 8 6 2 0 0 0 0 9 5 1 0 0 0 0 10 4 1 0 0 0 0 11 1 1 0 0 0 0 12 2 1 0 0 0 0 13 9 2 0 0 0 0 14 10 1 0 0 0 0 6 2 1 0 0 0 0 M END > (S1810) S1810 > (S1810) 1,3-dimethyl-6-(methylamino)-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbaldehyde > (S1810) 89549-92-8 > (S1810) AK; AM; HC > (S1810) true $$$$ -ISIS- 11270914432D 16 16 0 0 0 0 0 0 0 0999 V2000 6.1625 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 -3.2625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.9292 -2.1917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.9292 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 -2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8375 -3.1167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 -3.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 -1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8292 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 -3.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9750 -1.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0625 -3.7917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5917 -4.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7542 -3.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 6 1 0 0 0 0 4 2 1 0 0 0 0 5 1 2 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 8 4 2 0 0 0 0 9 6 2 0 0 0 0 10 5 1 0 0 0 0 11 2 1 0 0 0 0 12 3 1 0 0 0 0 13 10 2 0 0 0 0 14 7 1 0 0 0 0 15 14 1 0 0 0 0 16 14 1 0 0 0 0 4 3 1 0 0 0 0 M END > (S1811) S1811 > (S1811) 6-(isopropylamino)-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbaldehyde > (S1811) 1018301-09-1 > (S1811) AK; AM; HC > (S1811) true $$$$ -ISIS- 11270914432D 18 18 0 0 0 0 0 0 0 0999 V2000 6.2417 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8875 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -2.1292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.0875 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8875 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0667 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4875 -2.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4042 -0.3292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 -3.8417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 10 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 3 1 0 0 0 0 9 6 2 0 0 0 0 10 5 1 0 0 0 0 11 2 1 0 0 0 0 13 8 1 0 0 0 0 14 13 2 0 0 0 0 15 13 1 0 0 0 0 16 15 2 0 0 0 0 17 14 1 0 0 0 0 18 16 1 0 0 0 0 3 7 1 0 0 0 0 18 17 2 0 0 0 0 M END > (S1852) S1852 > (S1852) 1-benzyl-5-chloro-2,3,6,7-tetrahydro-1H-azepine-4-carbaldehyde hydrochloride > (S1852) 83621-34-5 > (S1852) AK; HA; HC > (S1852) true $$$$ -ISIS- 11270914432D 16 18 0 0 0 0 0 0 0 0999 V2000 -0.8458 -1.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8583 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1333 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5833 1.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2833 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2833 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5750 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9958 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9958 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 1 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 7 2 0 0 0 0 9 4 1 0 0 0 0 10 3 2 0 0 0 0 11 6 2 0 0 0 0 12 5 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 15 12 2 0 0 0 0 16 11 1 0 0 0 0 4 2 2 0 0 0 0 13 10 1 0 0 0 0 14 9 2 0 0 0 0 M END > (S1853) S1853 > (S1853) 9-acridinecarbaldehyde > (S1853) 885-23-4 > (S1853) AK; HC > (S1853) true $$$$ -ISIS- 11270914432D 10 10 0 0 0 0 0 0 0 0999 V2000 0.6292 -3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 -3.8750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8917 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 -3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 -3.6500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.7542 -3.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 -4.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 -4.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 -3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 7 2 0 0 0 0 9 6 1 0 0 0 0 10 6 1 0 0 0 0 5 4 2 0 0 0 0 M END > (S1859) S1859 > (S1859) 5-(dimethylamino)-2-thiophenecarbaldehyde > (S1859) 24372-46-1 > (S1859) AK; HC > (S1859) true $$$$ -ISIS- 11270914432D 13 13 0 0 0 0 0 0 0 0999 V2000 5.7167 -4.8792 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.7292 -5.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 -4.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -4.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7292 -7.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7292 -8.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5417 -4.8917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -6.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4417 -6.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4500 -8.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4417 -6.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -6.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -8.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 11 2 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 2 2 0 0 0 0 10 6 2 0 0 0 0 11 9 1 0 0 0 0 12 8 2 0 0 0 0 13 6 1 0 0 0 0 12 5 1 0 0 0 0 M END > (S1862) S1862 > (S1862) 4-acetylbenzenesulfonyl chloride > (S1862) 1788-10-9 > (S1862) AK; SC > (S1862) true $$$$ -ISIS- 11270914432D 13 13 0 0 0 0 0 0 0 0999 V2000 6.5667 -5.3500 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.5792 -6.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -6.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5542 -4.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 -5.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -7.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1417 -7.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3917 -5.3625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 -7.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2917 -6.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5792 -7.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2917 -7.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1417 -8.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 2 0 0 0 0 5 1 2 0 0 0 0 6 3 2 0 0 0 0 7 6 1 0 0 0 0 8 1 1 0 0 0 0 9 7 2 0 0 0 0 10 2 2 0 0 0 0 11 12 2 0 0 0 0 12 10 1 0 0 0 0 13 7 1 0 0 0 0 11 6 1 0 0 0 0 M END > (S1868) S1868 > (S1868) 3-acetylbenzenesulfonyl chloride > (S1868) 73035-16-2 > (S1868) AK; SC > (S1868) true $$$$ -ISIS- 11270914432D 10 10 0 0 0 0 0 0 0 0999 V2000 6.4375 -6.1792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6917 -6.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6125 -6.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0250 -7.4500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -6.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1250 -5.5125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.4750 -7.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 -5.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 -4.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 -5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 3 1 0 0 0 0 7 2 2 0 0 0 0 8 6 1 0 0 0 0 9 6 1 0 0 0 0 10 6 1 0 0 0 0 4 5 1 0 0 0 0 M END > (S1874) S1874 > (S1874) 4-(tert-butyl)-1,3-thiazol-2(3H)-one > (S1874) 75820-45-0 > (S1874) AK; HC > (S1874) true $$$$ -ISIS- 11270914432D 13 13 0 0 0 0 0 0 0 0999 V2000 7.7500 -5.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7417 -4.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 -6.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 -7.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0375 -6.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -6.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -6.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4667 -6.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -5.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -6.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 -7.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 -5.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -6.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 5 1 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 8 1 1 0 0 0 0 9 5 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 7 2 0 0 0 0 13 7 1 0 0 0 0 10 6 2 0 0 0 0 M END > (S1955) S1955 > (S1955) 3-(4-formylphenyl)propanoic acid > (S1955) 34961-64-3 > (S1955) AC; AK; PP > (S1955) true $$$$ -ISIS- 11270914432D 21 23 0 0 0 0 0 0 0 0999 V2000 6.8625 -6.1167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.4125 -5.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0792 -5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0792 -5.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 -4.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -4.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -6.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9375 -4.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9375 -3.7917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.2250 -5.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 -6.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 -3.3792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 -3.3875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0792 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6292 -7.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9292 -8.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4042 -8.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 7 12 2 0 0 0 0 8 3 2 0 0 0 0 9 7 1 0 0 0 0 10 9 1 0 0 0 0 11 2 2 0 0 0 0 12 8 1 0 0 0 0 13 1 1 0 0 0 0 14 10 1 0 0 0 0 15 10 1 0 0 0 0 16 5 1 0 0 0 0 17 6 2 0 0 0 0 18 16 2 0 0 0 0 19 13 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 5 4 2 0 0 0 0 7 6 1 0 0 0 0 17 18 1 0 0 0 0 M END > (S1957) S1957 > (S1957) 1-butyl-6-(difluoromethoxy)benzo[cd]indol-2(1H)-one > (S1957) 1182284-26-9 > (S1957) AK; FL; HC; DY > (S1957) true $$$$ -ISIS- 11270914432D 12 13 0 0 0 0 0 0 0 0999 V2000 0.3042 -8.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 -9.5542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3042 -9.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4000 -7.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 -7.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 -9.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 -7.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 -8.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -9.5542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 -9.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1125 -8.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1208 -9.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 8 1 0 0 0 0 7 4 2 0 0 0 0 8 5 2 0 0 0 0 9 6 1 0 0 0 0 10 3 1 0 0 0 0 11 4 1 0 0 0 0 12 11 1 0 0 0 0 2 6 2 0 0 0 0 10 12 1 0 0 0 0 M END > (S2001) S2001 > (S2001) 2-chloro-7,8-dihydro-5(6H)-quinolinone > (S2001) 124467-36-3 > (S2001) AK; HC; HC > (S2001) true $$$$ -ISIS- 11270914432D 12 13 0 0 0 0 0 0 0 0999 V2000 3.2750 -1.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 -0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 -1.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2375 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1417 -0.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6292 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 2 1 0 0 0 0 7 5 2 0 0 0 0 8 6 1 0 0 0 0 9 6 2 0 0 0 0 10 9 1 0 0 0 0 11 8 2 0 0 0 0 12 10 2 0 0 0 0 5 3 1 0 0 0 0 11 12 1 0 0 0 0 M END > (S2002) S2002 > (S2002) 3-phenylisoxazol-5(4H)-one > (S2002) 1076-59-1 > (S2002) AK; HC > (S2002) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 7.0167 -6.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -6.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 -6.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -5.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -7.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -6.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7375 -5.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -5.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7375 -7.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7292 -4.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -4.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4542 -6.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -7.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -6.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -6.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1667 -5.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 3 1 0 0 0 0 6 2 2 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 3 2 0 0 0 0 10 7 2 0 0 0 0 11 8 2 0 0 0 0 12 7 1 0 0 0 0 13 6 1 0 0 0 0 14 8 1 0 0 0 0 15 14 1 0 0 0 0 16 12 1 0 0 0 0 6 5 1 0 0 0 0 13 15 1 0 0 0 0 M END > (S2007) S2007 > (S2007) methyl 2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylate > (S2007) 650597-74-3 > (S2007) AC; AK; HC > (S2007) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 6.3167 -6.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -6.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3250 -6.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -5.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6125 -7.3542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -6.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0375 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0375 -7.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0292 -4.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 -4.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7542 -6.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 -7.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -6.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -6.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 3 1 0 0 0 0 6 2 2 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 3 2 0 0 0 0 10 7 2 0 0 0 0 11 8 2 0 0 0 0 12 7 1 0 0 0 0 13 6 1 0 0 0 0 14 8 1 0 0 0 0 15 14 1 0 0 0 0 6 5 1 0 0 0 0 13 15 1 0 0 0 0 M END > (S2013) S2013 > (S2013) 2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid > (S2013) 106551-76-2 > (S2013) AC; AK; HC > (S2013) true $$$$ -ISIS- 11270914432D 12 12 0 0 0 0 0 0 0 0999 V2000 3.7250 -4.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 -5.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -4.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 -3.5542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4417 -5.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 -5.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 -4.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 -5.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 6 1 0 0 0 0 5 1 2 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 10 3 1 0 0 0 0 11 4 1 0 0 0 0 12 4 1 0 0 0 0 7 3 1 0 0 0 0 M END > (S2034) S2034 > (S2034) (2E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetaldehyde > (S2034) 59820-19-8 > (S2034) AK; DY > (S2034) true $$$$ -ISIS- 11270914432D 8 7 0 0 0 0 0 0 0 0999 V2000 2.8417 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 -3.6167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -3.6167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -2.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -4.0292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0083 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 3 0 0 0 0 3 6 1 0 0 0 0 4 1 1 0 0 0 0 5 3 2 0 0 0 0 6 4 1 0 0 0 0 7 3 1 0 0 0 0 8 6 1 0 0 0 0 M END > (S2035) S2035 > (S2035) 1-methyl-2-oxopropyl thiocyanate > (S2035) 57308-65-3 > (S2035) AK > (S2035) true $$$$ -ISIS- 11270914432D 10 9 0 0 0 0 0 0 0 0999 V2000 5.3417 -6.3000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.1917 -5.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -6.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3417 -5.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4792 -5.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7625 -5.4750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8042 -7.4167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7625 -6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -5.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6250 -6.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 8 3 1 0 0 0 0 9 4 1 0 0 0 0 10 1 1 0 0 0 0 8 6 1 0 0 0 0 M END > (S2042) S2042 > (S2042) 1-methyl-4-piperidinecarbaldehyde hydrochloride > (S2042) 50675-21-3 > (S2042) AK; PD > (S2042) true $$$$ -ISIS- 11270914432D 14 14 0 0 0 0 0 0 0 0999 V2000 1.2000 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9125 -2.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -1.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 -1.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -0.6625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 -2.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9458 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 2 1 0 0 0 0 6 5 2 0 0 0 0 7 3 1 0 0 0 0 8 12 2 0 0 0 0 9 8 1 0 0 0 0 10 7 1 0 0 0 0 11 7 2 0 0 0 0 12 11 1 0 0 0 0 13 10 2 0 0 0 0 14 5 1 0 0 0 0 13 8 1 0 0 0 0 M END > (S2062) S2062 > (S2062) N-(4-fluorophenyl)-3-oxobutanamide > (S2062) 2713-85-1 > (S2062) AK > (S2062) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 -0.3833 -4.4292 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.1917 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6250 -3.1750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3375 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 -4.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 -4.0167 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.0500 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 -5.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -1.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7625 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -1.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -4.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 -3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -4.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7542 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0375 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -3.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4667 -1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 2 1 0 0 0 0 4 11 1 0 0 0 0 5 3 1 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 8 1 1 0 0 0 0 9 6 2 0 0 0 0 10 1 2 0 0 0 0 11 18 2 0 0 0 0 12 3 2 0 0 0 0 13 9 1 0 0 0 0 14 4 2 0 0 0 0 15 7 1 0 0 0 0 16 7 2 0 0 0 0 17 6 1 0 0 0 0 18 16 1 0 0 0 0 19 15 2 0 0 0 0 20 21 1 0 0 0 0 21 17 2 0 0 0 0 22 9 1 0 0 0 0 23 20 1 0 0 0 0 19 11 1 0 0 0 0 13 20 2 0 0 0 0 M CHG 2 1 1 8 -1 M END > (S2067) S2067 > (S2067) N-(2,4-dimethylphenyl)-3-(4-nitrophenyl)-3-oxopropanamide > (S2067) 62254-00-6 > (S2067) AK; NT > (S2067) true $$$$ -ISIS- 11270914432D 13 14 0 0 0 0 0 0 0 0999 V2000 6.8375 -5.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -5.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3250 -6.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8375 -6.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -6.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0917 -4.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -5.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5417 -4.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -6.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -5.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -6.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -5.3292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9000 -4.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 2 2 0 0 0 0 8 6 2 0 0 0 0 9 5 2 0 0 0 0 10 7 1 0 0 0 0 11 10 2 0 0 0 0 12 10 1 0 0 0 0 13 6 1 0 0 0 0 5 4 1 0 0 0 0 9 11 1 0 0 0 0 M END > (S2098) S2098 > (S2098) 1-(5-fluoro-1-benzothien-3-yl)ethanone > (S2098) 187658-19-1 > (S2098) AK; FL; HC; BT > (S2098) true $$$$