-ISIS- 11270914432D 11 11 0 0 0 0 0 0 0 0999 V2000 1.0500 1.7750 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0542 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 2.1875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.3375 2.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 -0.7042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 -0.7042 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 2 2 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 4 1 0 0 0 0 8 3 2 0 0 0 0 9 7 2 0 0 0 0 10 8 1 0 0 0 0 11 7 1 0 0 0 0 9 8 1 0 0 0 0 M CHG 2 1 1 5 -1 M END > (S0239) S0239 > (S0239) 1-Fluoro-3-iodo-5-nitrobenzene > (S0239) 3819-88-3 > (S0239) FL; HA; NT > (S0239) Benzene, 1-fluoro-3-iodo-5-nitro- > (S0239) true $$$$ -ISIS- 11270914432D 14 14 0 0 0 0 0 0 0 0999 V2000 3.8667 -0.4375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.4375 -2.9167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1500 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 -2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 0.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -1.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -0.0042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 -3.6667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -3.4667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -3.4667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 5 2 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 1 1 0 0 0 0 9 2 1 0 0 0 0 10 2 1 0 0 0 0 11 2 1 0 0 0 0 12 3 2 0 0 0 0 13 14 2 0 0 0 0 14 12 1 0 0 0 0 4 13 1 0 0 0 0 M END > (S0288) S0288 > (S0288) 3-(Trifluoromethyl)benzenesulfonyl chloride > (S0288) 777-44-6 > (S0288) FL; SC > (S0288) Benzenesulfonyl chloride, 3-(trifluoromethyl)- > (S0288) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 3.1750 1.9583 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.4667 1.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 2.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 2.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 1.2458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8083 -0.9292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 11 1 0 0 0 0 7 6 1 0 0 0 0 8 2 2 0 0 0 0 9 2 1 0 0 0 0 10 8 1 0 0 0 0 11 9 2 0 0 0 0 12 7 1 0 0 0 0 13 7 2 0 0 0 0 14 16 2 0 0 0 0 15 12 2 0 0 0 0 16 13 1 0 0 0 0 17 14 1 0 0 0 0 10 6 2 0 0 0 0 15 14 1 0 0 0 0 M END > (S0292) S0292 > (S0292) 4'-Fluoro[1,1'-biphenyl]-4-sulfonyl chloride > (S0292) 116748-66-4 > (S0292) FL; SC; BP > (S0292) [1,1'-Biphenyl]-4-sulfonyl chloride, 4'-fluoro- > (S0292) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 2.1042 -0.5875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.5167 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -3.0542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8292 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 2.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 -3.4292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 -3.9042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -2.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 1.9208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 2 1 0 0 0 0 10 6 2 0 0 0 0 11 9 2 0 0 0 0 12 7 1 0 0 0 0 13 7 1 0 0 0 0 14 7 1 0 0 0 0 15 3 1 0 0 0 0 16 4 1 0 0 0 0 17 6 1 0 0 0 0 18 19 1 0 0 0 0 19 9 1 0 0 0 0 20 21 1 0 0 0 0 21 17 2 0 0 0 0 5 2 1 0 0 0 0 8 20 2 0 0 0 0 M END > (S0309) S0309 > (S0309) 2-Chloro-1-{2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}-1-ethanone > (S0309) 314245-30-2 > (S0309) AK; FL; HA; HC; PY > (S0309) 1-Ethanone, 2-chloro-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]- > (S0309) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 0.3250 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 1.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8125 -0.5625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 2 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 4 2 0 0 0 0 12 3 1 0 0 0 0 13 6 2 0 0 0 0 14 5 1 0 0 0 0 15 9 1 0 0 0 0 12 9 2 0 0 0 0 14 10 2 0 0 0 0 M END > (S0390) S0390 > (S0390) 4'-Fluoro[1,1'-biphenyl]-4-carbaldehyde > (S0390) 60992-98-5 > (S0390) AK; FL; BP > (S0390) [1,1'-Biphenyl]-4-carboxaldehyde, 4'-fluoro- > (S0390) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.4583 1.0125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7375 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 1.8458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1708 0.6083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 1.6083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 1.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 1 1 0 0 0 0 9 5 2 0 0 0 0 10 5 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 2 0 0 0 0 15 9 1 0 0 0 0 16 2 2 0 0 0 0 17 18 2 0 0 0 0 18 16 1 0 0 0 0 17 4 1 0 0 0 0 15 13 2 0 0 0 0 M END > (S0395) S0395 > (S0395) 3'-(Trifluoromethyl)[1,1'-biphenyl]-4-carbaldehyde > (S0395) 100036-64-4 > (S0395) AK; FL; BP > (S0395) [1,1'-Biphenyl]-4-carboxaldehyde, 3'-(trifluoromethyl)- > (S0395) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 3.0042 -1.4500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6667 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 1.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 -2.2542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 1.0708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7167 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -3.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 6 2 0 0 0 0 9 7 2 0 0 0 0 10 2 1 0 0 0 0 11 4 1 0 0 0 0 12 8 1 0 0 0 0 13 15 1 0 0 0 0 14 6 1 0 0 0 0 15 7 1 0 0 0 0 16 8 1 0 0 0 0 17 14 2 0 0 0 0 18 17 1 0 0 0 0 3 5 1 0 0 0 0 18 16 2 0 0 0 0 M END > (S0439) S0439 > (S0439) 2-Chloro-1-[1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1-ethanone > (S0439) 565170-64-1 > (S0439) AK; FL; HA; HC; PY > (S0439) 1-Ethanone, 2-chloro-1-[1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]- > (S0439) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 2.4667 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -0.5500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.6375 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 1.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -3.2000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 1.4708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 6 2 0 0 0 0 9 7 1 0 0 0 0 10 7 2 0 0 0 0 11 2 1 0 0 0 0 12 14 2 0 0 0 0 13 4 1 0 0 0 0 14 10 1 0 0 0 0 15 9 2 0 0 0 0 16 12 1 0 0 0 0 17 18 1 0 0 0 0 18 6 1 0 0 0 0 4 3 1 0 0 0 0 12 15 1 0 0 0 0 M END > (S0448) S0448 > (S0448) 2-Chloro-1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1-ethanone > (S0448) 304685-89-0 > (S0448) AK; FL; HA; HC; PY > (S0448) 1-Ethanone, 2-chloro-1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]- > (S0448) true $$$$ -ISIS- 11270914432D 19 21 0 0 0 0 0 0 0 0999 V2000 2.0292 1.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 2.1458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 3.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 3.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -1.8667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 5 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 7 1 0 0 0 0 10 7 2 0 0 0 0 11 14 2 0 0 0 0 12 8 1 0 0 0 0 13 9 2 0 0 0 0 14 10 1 0 0 0 0 15 11 1 0 0 0 0 16 5 2 0 0 0 0 17 6 2 0 0 0 0 18 16 1 0 0 0 0 19 18 2 0 0 0 0 6 4 1 0 0 0 0 11 13 1 0 0 0 0 17 19 1 0 0 0 0 M END > (S0453) S0453 > (S0453) 1-(4-Fluorophenyl)-4-hydrazinophthalazine > (S0453) 356569-72-7 > (S0453) AM; FL; HC; PT > (S0453) Phthalazine, 1-(4-fluorophenyl)-4-hydrazino- > (S0453) true $$$$ -ISIS- 11270914432D 18 20 0 0 0 0 0 0 0 0999 V2000 2.3167 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 2.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 2.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 3.5833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 -1.8500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2208 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2208 2.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 5 1 0 0 0 0 7 2 1 0 0 0 0 8 7 2 0 0 0 0 9 7 1 0 0 0 0 10 5 1 0 0 0 0 11 13 1 0 0 0 0 12 8 1 0 0 0 0 13 9 2 0 0 0 0 14 11 1 0 0 0 0 15 4 2 0 0 0 0 16 6 2 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 4 6 1 0 0 0 0 12 11 2 0 0 0 0 17 18 2 0 0 0 0 M END > (S0457) S0457 > (S0457) 1-Chloro-4-(4-fluorophenyl)phthalazine > (S0457) 155937-28-3 > (S0457) FL; HA; HC; PT > (S0457) Phthalazine, 1-chloro-4-(4-fluorophenyl)- > (S0457) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.6583 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 0.4583 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.9292 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 1.2833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2125 1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 2.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 -0.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0875 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0875 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 2.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 -0.7792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 8 1 0 0 0 0 4 3 1 0 0 0 0 5 1 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 10 2 2 0 0 0 0 11 4 2 0 0 0 0 12 7 1 0 0 0 0 13 7 1 0 0 0 0 14 5 1 0 0 0 0 15 6 2 0 0 0 0 16 15 1 0 0 0 0 17 5 1 0 0 0 0 18 15 1 0 0 0 0 19 4 1 0 0 0 0 14 16 2 0 0 0 0 9 3 1 0 0 0 0 M END > (S0474) S0474 > (S0474) 1-[4-(5-Fluoro-2-hydroxybenzoyl)-1-piperidinyl]-1-ethanone > (S0474) 84162-84-5 > (S0474) AK; AM; FL; HC; PD > (S0474) Methanone, (1-acetyl-4-piperidinyl)(5-fluoro-2-hydroxyphenyl)- > (S0474) true $$$$ -ISIS- 11270914432D 17 17 0 0 0 0 0 0 0 0999 V2000 0.1542 1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 2.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 0.6708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 1.5125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2833 1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2833 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 2.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 -0.5667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 -0.9917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 15 1 0 0 0 0 7 2 1 0 0 0 0 8 3 1 0 0 0 0 9 4 2 0 0 0 0 10 9 1 0 0 0 0 11 3 1 0 0 0 0 12 9 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 7 1 0 0 0 0 17 7 1 0 0 0 0 8 10 2 0 0 0 0 6 14 1 0 0 0 0 M END > (S0475) S0475 > (S0475) (5-Fluoro-2-hydroxyphenyl)(4-piperidinyl)methanone hydrochloride > (S0475) 1182284-28-1 > (S0475) AK; AM; FL; HC; PD > (S0475) Methanone, (5-fluoro-2-hydroxyphenyl)4-piperidinyl-, hydrochloride > (S0475) true $$$$ -ISIS- 11270914432D 19 21 0 0 0 0 0 0 0 0999 V2000 -0.2833 2.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5583 1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 2.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 1.2708 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.2792 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5583 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8625 1.6333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2167 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 1.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1125 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9833 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9833 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 -0.8125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 10 1 0 0 0 0 6 5 1 0 0 0 0 7 4 1 0 0 0 0 8 3 1 0 0 0 0 9 2 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 12 6 2 0 0 0 0 13 9 1 0 0 0 0 14 9 1 0 0 0 0 15 7 1 0 0 0 0 16 8 2 0 0 0 0 17 15 2 0 0 0 0 18 16 1 0 0 0 0 19 6 1 0 0 0 0 7 3 2 0 0 0 0 17 16 1 0 0 0 0 11 5 1 0 0 0 0 M END > (S0490) S0490 > (S0490) 1-[4-(5-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-1-ethanone > (S0490) 84163-10-0 > (S0490) AM; FL; HC; PD > (S0490) 1,2-Benzisoxazole, 3-(1-acetyl-4-piperidinyl)-5-fluoro- > (S0490) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 0.3417 2.7833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 2.6958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 1.5083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 1.8458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3708 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 -0.5917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -1.0417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 3 1 0 0 0 0 7 15 1 0 0 0 0 8 2 1 0 0 0 0 9 5 1 0 0 0 0 10 6 2 0 0 0 0 11 9 2 0 0 0 0 12 10 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 8 1 0 0 0 0 17 8 1 0 0 0 0 5 3 2 0 0 0 0 11 10 1 0 0 0 0 7 14 1 0 0 0 0 M END > (S0491) S0491 > (S0491) 5-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole hydrochloride > (S0491) 84163-16-6 > (S0491) AM; FL; HC; PD > (S0491) 1,2-Benzisoxazole, 5-fluoro-3-(4-piperidinyl)-, monohydrochloride > (S0491) true $$$$ -ISIS- 11270914432D 20 22 0 0 0 0 0 0 0 0999 V2000 -0.4583 2.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2875 2.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 1.2833 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.1042 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 1.6333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0417 2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6625 1.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1750 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1750 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 -0.8167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 0.1333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 10 1 0 0 0 0 6 5 1 0 0 0 0 7 4 1 0 0 0 0 8 3 1 0 0 0 0 9 2 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 12 6 2 0 0 0 0 13 9 1 0 0 0 0 14 9 1 0 0 0 0 15 7 1 0 0 0 0 16 8 2 0 0 0 0 17 15 2 0 0 0 0 18 16 1 0 0 0 0 19 6 1 0 0 0 0 20 19 1 0 0 0 0 7 3 2 0 0 0 0 17 16 1 0 0 0 0 11 5 1 0 0 0 0 M END > (S0493) S0493 > (S0493) 2-Chloro-1-[4-(5-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-1-ethanone > (S0493) 885268-10-0 > (S0493) AM; FL; HA; HC; PD > (S0493) 1,2-Benzisoxazole, 3-[1-(2-chloroacetyl)-4-piperidinyl]-5-fluoro- > (S0493) true $$$$ -ISIS- 11270914432D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.5875 2.5583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 1.2708 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.4083 2.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 1.6333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9250 2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6125 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 1.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1125 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2958 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2958 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 -0.8167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -0.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 11 1 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 3 1 0 0 0 0 9 2 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 6 1 0 0 0 0 13 6 2 0 0 0 0 14 9 1 0 0 0 0 15 9 1 0 0 0 0 16 7 1 0 0 0 0 17 8 2 0 0 0 0 18 16 2 0 0 0 0 19 17 1 0 0 0 0 20 21 1 0 0 0 0 21 12 1 0 0 0 0 7 3 2 0 0 0 0 18 17 1 0 0 0 0 10 4 1 0 0 0 0 M END > (S0494) S0494 > (S0494) 3-Chloro-1-[4-(5-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-1-propanone > (S0494) 885268-12-2 > (S0494) AM; FL; HA; HC; PD > (S0494) 1,2-Benzisoxazole, 3-[1-(3-chloro-1-oxopropyl)-4-piperidinyl]-5-fluoro- > (S0494) true $$$$ -ISIS- 11270914432D 23 25 0 0 0 0 0 0 0 0999 V2000 -1.1083 2.7708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 2.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3875 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 1.4833 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.9375 2.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3875 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 1.8333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7417 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 1.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 -1.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8208 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -0.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8208 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 -0.6167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 11 1 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 3 1 0 0 0 0 9 2 1 0 0 0 0 10 20 1 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 13 6 2 0 0 0 0 14 6 1 0 0 0 0 15 10 2 0 0 0 0 16 9 1 0 0 0 0 17 9 1 0 0 0 0 18 7 1 0 0 0 0 19 8 2 0 0 0 0 20 14 1 0 0 0 0 21 10 1 0 0 0 0 22 18 2 0 0 0 0 23 19 1 0 0 0 0 7 3 2 0 0 0 0 22 19 1 0 0 0 0 4 12 1 0 0 0 0 M END > (S0495) S0495 > (S0495) 4-[4-(5-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-4-oxobutanoic acid > (S0495) 885268-14-4 > (S0495) AC; AM; FL; HA; HC; PD > (S0495) 1-Piperidinebutanoic acid, 4-(5-fluoro-1,2-benzisoxazol-3-yl)-gamma-oxo- > (S0495) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 2.6000 1.9000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.1542 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -0.5667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8667 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 1.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 2.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 2.3333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -1.1167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -1.3167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.1167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 0.4500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 5 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 14 2 0 0 0 0 7 1 2 0 0 0 0 8 1 2 0 0 0 0 9 1 1 0 0 0 0 10 4 2 0 0 0 0 11 3 1 0 0 0 0 12 3 1 0 0 0 0 13 3 1 0 0 0 0 14 10 1 0 0 0 0 15 6 1 0 0 0 0 6 2 1 0 0 0 0 M END > (S0501) S0501 > (S0501) 4-Chloro-3-(trifluoromethyl)benzenesulfonyl chloride > (S0501) 32333-53-2 > (S0501) FL; HA; SC > (S0501) Benzenesulfonyl chloride, 4-chloro-3-(trifluoromethyl)- > (S0501) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 3.1750 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 1.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 2.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8083 -0.9875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 9 2 0 0 0 0 4 3 1 0 0 0 0 5 1 2 0 0 0 0 6 2 1 0 0 0 0 7 2 2 0 0 0 0 8 6 2 0 0 0 0 9 7 1 0 0 0 0 10 4 1 0 0 0 0 11 4 2 0 0 0 0 12 1 1 0 0 0 0 13 14 2 0 0 0 0 14 11 1 0 0 0 0 15 10 2 0 0 0 0 16 13 1 0 0 0 0 8 3 1 0 0 0 0 15 13 1 0 0 0 0 M END > (S0509) S0509 > (S0509) 4'-Fluoro-1,1'-biphenyl-4-carboxylic acid > (S0509) 5731-10-2 > (S0509) AC; FL; BP > (S0509) [1,1'-Biphenyl]-4-carboxylic acid, 4'-fluoro- > (S0509) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 2.4750 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 1.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 -0.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 2.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8083 -0.5792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 1 2 0 0 0 0 6 4 1 0 0 0 0 7 3 2 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 11 6 2 0 0 0 0 12 3 1 0 0 0 0 13 5 1 0 0 0 0 14 16 2 0 0 0 0 15 10 2 0 0 0 0 16 11 1 0 0 0 0 17 14 1 0 0 0 0 8 4 1 0 0 0 0 15 14 1 0 0 0 0 M END > (S0512) S0512 > (S0512) 4-Amino-4'-fluoro-1,1'-biphenyl-3-carboxylic acid > (S0512) 885268-20-2 > (S0512) AC; AM; FL; BP > (S0512) [1,1'-Biphenyl]-3-carboxylic acid, 4-amino-4'-fluoro- > (S0512) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.4458 0.5750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7250 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 1.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 1.4083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1708 0.1625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 1.1625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 2.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 6 1 0 0 0 0 4 2 1 0 0 0 0 5 4 2 0 0 0 0 6 13 2 0 0 0 0 7 5 1 0 0 0 0 8 3 2 0 0 0 0 9 1 1 0 0 0 0 10 1 1 0 0 0 0 11 1 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 7 1 0 0 0 0 15 7 2 0 0 0 0 16 3 1 0 0 0 0 17 2 2 0 0 0 0 18 19 2 0 0 0 0 19 17 1 0 0 0 0 18 5 1 0 0 0 0 12 6 1 0 0 0 0 M END > (S0530) S0530 > (S0530) 3'-(Trifluoromethyl)-1,1'-biphenyl-4-carboxylic acid > (S0530) 195457-70-6 > (S0530) AC; FL; BP > (S0530) [1,1'-Biphenyl]-4-carboxylic acid, 3'-(trifluoromethyl)- > (S0530) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 2.8250 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 0.9958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1042 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 1.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1708 0.5750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 1.5750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 1.8208 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -0.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 2.2458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 3 2 0 0 0 0 6 8 1 0 0 0 0 7 1 2 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 10 4 2 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 13 2 1 0 0 0 0 14 2 1 0 0 0 0 15 2 1 0 0 0 0 16 4 1 0 0 0 0 17 7 1 0 0 0 0 18 20 1 0 0 0 0 19 9 1 0 0 0 0 20 19 2 0 0 0 0 11 5 1 0 0 0 0 18 6 2 0 0 0 0 M END > (S0533) S0533 > (S0533) 4-Amino-3'-(trifluoromethyl)-1,1'-biphenyl-3-carboxylic acid > (S0533) 885268-28-0 > (S0533) AC; AM; FL; BP > (S0533) [1,1'-Biphenyl]-3-carboxylic acid, 4-amino-3'-(trifluoromethyl)- > (S0533) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 1.7000 -1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 -2.9000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 -0.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -3.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 -2.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 1.6500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8542 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 14 1 0 0 0 0 14 11 2 0 0 0 0 15 10 1 0 0 0 0 16 13 1 0 0 0 0 17 12 1 0 0 0 0 18 17 1 0 0 0 0 4 5 1 0 0 0 0 15 13 2 0 0 0 0 M END > (S0559) S0559 > (S0559) Ethyl 2-amino-4-(4-fluorophenyl)thiophene-3-carboxylate > (S0559) 35978-33-7 > (S0559) AC; AM; FL; HC > (S0559) 3-Thiophenecarboxylic acid, 2-amino-4-(4-fluorophenyl)-, ethyl ester > (S0559) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 3.4542 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -2.7167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 0.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 -2.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7167 -0.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 0.9000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 14 1 0 0 0 0 14 11 2 0 0 0 0 15 10 1 0 0 0 0 16 13 1 0 0 0 0 17 12 1 0 0 0 0 4 5 1 0 0 0 0 15 13 2 0 0 0 0 M END > (S0661) S0661 > (S0661) methyl 2-amino-4-(4-fluorophenyl)-3-thiophenecarboxylate > (S0661) 350997-12-5 > (S0661) AC; AM; FL; HC > (S0661) 3-thiophenecarboxylic acid, 2-amino-4-(4-fluorophenyl)-, methyl ester > (S0661) true $$$$ -ISIS- 11270914432D 11 11 0 0 0 0 0 0 0 0999 V2000 0.3792 2.0000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.3875 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 2.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 2.0208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 1.1833 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 2 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 2 1 0 0 0 0 9 5 1 0 0 0 0 10 8 2 0 0 0 0 11 10 1 0 0 0 0 11 9 2 0 0 0 0 M END > (S0673) S0673 > (S0673) 2-fluorobenzenesulfonyl chloride > (S0673) 2905-21-7 > (S0673) FL; SC > (S0673) benzenesulfonyl chloride, 2-fluoro- > (S0673) true $$$$ -ISIS- 11270914432D 12 12 0 0 0 0 0 0 0 0999 V2000 0.3167 2.4833 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.3250 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3042 3.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 2.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 2.4708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 0.0125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 -0.8167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 3 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 10 1 0 0 0 0 8 1 1 0 0 0 0 9 2 1 0 0 0 0 10 9 2 0 0 0 0 11 4 1 0 0 0 0 12 7 1 0 0 0 0 4 7 2 0 0 0 0 M END > (S0676) S0676 > (S0676) 3-chloro-4-fluorobenzenesulfonyl chloride > (S0676) 91170-93-3 > (S0676) FL; HA; SC > (S0676) benzenesulfonyl chloride, 3-chloro-4-fluoro- > (S0676) true $$$$ -ISIS- 11270914432D 11 11 0 0 0 0 0 0 0 0999 V2000 0.3792 2.0833 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.3792 1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 2.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 2.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 2.1083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 -0.4042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 2 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 9 2 1 0 0 0 0 10 9 2 0 0 0 0 11 10 1 0 0 0 0 11 7 2 0 0 0 0 M END > (S0679) S0679 > (S0679) 3-fluorobenzenesulfonyl chloride > (S0679) 701-27-9 > (S0679) FL; SC > (S0679) benzenesulfonyl chloride, 3-fluoro- > (S0679) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 -4.1583 -3.8667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -3.5333 -3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8708 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8625 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6875 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1583 -4.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8708 -5.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4458 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4375 -5.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8500 -1.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4375 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8708 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7208 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7208 -4.6917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6333 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1583 -6.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5958 -6.3625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1958 -1.1625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6125 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 3 1 0 0 0 0 9 6 2 0 0 0 0 10 8 2 0 0 0 0 11 9 1 0 0 0 0 12 7 2 0 0 0 0 13 2 1 0 0 0 0 14 9 1 0 0 0 0 15 4 1 0 0 0 0 16 11 2 0 0 0 0 17 12 1 0 0 0 0 18 19 1 0 0 0 0 19 8 1 0 0 0 0 5 3 1 0 0 0 0 16 12 1 0 0 0 0 M END > (S0717) S0717 > (S0717) 2-chloro-1-[1-(2,5-difluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1-ethanone > (S0717) 885268-70-2 > (S0717) AK; FL; HA; HC; PY > (S0717) 1-ethanone, 2-chloro-1-[1-(2,5-difluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]- > (S0717) true $$$$ -ISIS- 11270914432D 12 12 0 0 0 0 0 0 0 0999 V2000 -2.2583 -7.0875 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -2.2583 -7.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 -7.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0833 -7.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9708 -8.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5458 -8.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2583 -6.2625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6958 -7.9042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 -7.9042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2583 -9.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5458 -9.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9708 -9.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 2 1 0 0 0 0 6 2 2 0 0 0 0 7 1 1 0 0 0 0 8 5 1 0 0 0 0 9 6 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 12 5 2 0 0 0 0 12 10 1 0 0 0 0 M END > (S0720) S0720 > (S0720) 2,6-difluorobenzenesulfonyl chloride > (S0720) 60230-36-6 > (S0720) FL; SC > (S0720) benzenesulfonyl chloride, 2,6-difluoro- > (S0720) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 0.9667 0.7750 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.0250 -0.9875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5417 0.7833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 0.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 1.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 3.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 -0.7667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1208 -1.5917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 -1.2542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 2.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 1 2 0 0 0 0 8 1 2 0 0 0 0 9 4 1 0 0 0 0 10 16 2 0 0 0 0 11 6 2 0 0 0 0 12 2 1 0 0 0 0 13 2 1 0 0 0 0 14 2 1 0 0 0 0 15 3 1 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 18 6 1 0 0 0 0 19 15 1 0 0 0 0 20 15 2 0 0 0 0 21 4 2 0 0 0 0 22 23 2 0 0 0 0 23 21 1 0 0 0 0 22 5 1 0 0 0 0 17 10 1 0 0 0 0 M END > (S0749) S0749 > (S0749) 4-({[3-(trifluoromethyl)phenyl]sulfonyl}amino)benzoic acid > (S0749) none > (S0749) AC; FL; SA > (S0749) benzoic acid, 4-[[[3-(trifluoromethyl)phenyl]sulfonyl]amino]- > (S0749) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 0.4375 0.4208 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.0792 0.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 2.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 0.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 1.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 3.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 2.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -1.5792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 8 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 3 2 0 0 0 0 8 11 2 0 0 0 0 9 4 2 0 0 0 0 10 2 1 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 13 7 1 0 0 0 0 14 4 1 0 0 0 0 15 10 1 0 0 0 0 16 10 2 0 0 0 0 17 13 1 0 0 0 0 18 3 1 0 0 0 0 19 18 2 0 0 0 0 20 19 1 0 0 0 0 20 13 2 0 0 0 0 12 8 1 0 0 0 0 M END > (S0752) S0752 > (S0752) 4-{[(3-fluorophenyl)sulfonyl]amino}benzoic acid > (S0752) none > (S0752) AC; FL; SA > (S0752) benzoic acid, 4-[[(3-fluorophenyl)sulfonyl]amino]- > (S0752) true $$$$ -ISIS- 11270914432D 24 25 0 0 0 0 0 0 0 0999 V2000 1.3167 0.3833 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.5000 0.2333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8667 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 -0.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 0.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 0.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 2.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5958 0.7458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 0.0083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 0.4333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 1.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 7 2 0 0 0 0 6 10 1 0 0 0 0 7 3 1 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 15 1 0 0 0 0 11 6 2 0 0 0 0 12 2 1 0 0 0 0 13 2 1 0 0 0 0 14 2 1 0 0 0 0 15 21 2 0 0 0 0 16 20 1 0 0 0 0 17 4 1 0 0 0 0 18 6 1 0 0 0 0 19 17 1 0 0 0 0 20 19 2 0 0 0 0 21 19 1 0 0 0 0 22 3 2 0 0 0 0 23 24 2 0 0 0 0 24 22 1 0 0 0 0 23 5 1 0 0 0 0 16 10 2 0 0 0 0 M END > (S0756) S0756 > (S0756) 4-[({[3-(trifluoromethyl)phenyl]sulfonyl}amino)methyl]benzoic acid > (S0756) none > (S0756) AC; FL; SA > (S0756) benzoic acid, 4-[[[[3-(trifluoromethyl)phenyl]sulfonyl]amino]methyl]- > (S0756) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 4.5292 -5.7667 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.7667 -6.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 -5.4292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9917 -4.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 -5.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 -6.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 -6.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2292 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0917 -3.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5667 -4.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1417 -5.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 -7.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -5.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6542 -5.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7167 -5.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3792 -6.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8167 -4.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -8.0875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -5.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 -5.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 -6.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 8 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 2 2 0 0 0 0 8 10 1 0 0 0 0 9 4 2 0 0 0 0 10 17 2 0 0 0 0 11 16 1 0 0 0 0 12 7 1 0 0 0 0 13 3 1 0 0 0 0 14 4 1 0 0 0 0 15 13 1 0 0 0 0 16 15 2 0 0 0 0 17 15 1 0 0 0 0 18 12 1 0 0 0 0 19 2 1 0 0 0 0 20 19 2 0 0 0 0 21 20 1 0 0 0 0 21 12 2 0 0 0 0 8 11 2 0 0 0 0 M END > (S0759) S0759 > (S0759) 4-({[(3-fluorophenyl)sulfonyl]amino}methyl)benzoic acid > (S0759) none > (S0759) AC; FL; SA > (S0759) benzoic acid, 4-[[[(3-fluorophenyl)sulfonyl]amino]methyl]- > (S0759) true $$$$ -ISIS- 11270914432D 18 18 0 0 0 0 0 0 0 0999 V2000 1.4375 1.2333 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -1.4208 0.9708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1125 1.7083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 1.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 0.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 1.7333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7708 0.2125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1833 1.3208 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 2.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1625 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 7 2 0 0 0 0 6 3 1 0 0 0 0 7 4 1 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 6 1 0 0 0 0 11 10 2 0 0 0 0 12 2 1 0 0 0 0 13 2 1 0 0 0 0 14 2 1 0 0 0 0 15 10 1 0 0 0 0 16 4 2 0 0 0 0 17 18 2 0 0 0 0 18 16 1 0 0 0 0 5 17 1 0 0 0 0 M END > (S0763) S0763 > (S0763) 2-({[3-(trifluoromethyl)phenyl]sulfonyl}amino)acetic acid > (S0763) 85845-02-9 > (S0763) FL; AA; SA > (S0763) glycine, N-[[3-(trifluoromethyl)phenyl]sulfonyl]- > (S0763) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 1.1667 1.8083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.9542 2.0333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9375 2.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 1.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6208 0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 -0.2667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2208 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2125 1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 4 1 0 0 0 0 8 3 2 0 0 0 0 9 7 2 0 0 0 0 10 8 1 0 0 0 0 11 7 1 0 0 0 0 12 10 1 0 0 0 0 13 3 1 0 0 0 0 14 13 2 0 0 0 0 15 14 1 0 0 0 0 15 10 2 0 0 0 0 M END > (S0766) S0766 > (S0766) 2-{[(3-fluorophenyl)sulfonyl]amino}acetic acid > (S0766) none > (S0766) FL; AA; SA > (S0766) glycine, N-[(3-fluorophenyl)sulfonyl]- > (S0766) true $$$$ -ISIS- 11270914432D 19 19 0 0 0 0 0 0 0 0999 V2000 1.0667 1.6250 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.0667 2.4583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 -0.8625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7792 2.8625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0667 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 1.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 1.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 2.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7958 -0.1417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 -1.5792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 -1.2792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 1.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 3.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 7 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 10 2 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 5 1 0 0 0 0 11 6 2 0 0 0 0 12 3 1 0 0 0 0 13 3 1 0 0 0 0 14 3 1 0 0 0 0 15 6 1 0 0 0 0 16 4 1 0 0 0 0 17 5 2 0 0 0 0 18 19 2 0 0 0 0 19 17 1 0 0 0 0 18 7 1 0 0 0 0 M END > (S0770) S0770 > (S0770) N-{[3-(trifluoromethyl)phenyl]sulfonyl}alanine > (S0770) 288266-54-6 > (S0770) FL; AA; SA > (S0770) alanine, N-[[3-(trifluoromethyl)phenyl]sulfonyl]- > (S0770) true $$$$ -ISIS- 11270914432D 16 16 0 0 0 0 0 0 0 0999 V2000 0.3792 1.2083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.3792 2.0333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 2.4458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3792 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 1.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 1.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 1.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 2.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 -1.2792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 5 2 0 0 0 0 10 8 1 0 0 0 0 11 5 1 0 0 0 0 12 10 1 0 0 0 0 13 3 1 0 0 0 0 14 4 1 0 0 0 0 15 14 2 0 0 0 0 16 15 1 0 0 0 0 16 10 2 0 0 0 0 M END > (S0773) S0773 > (S0773) N-[(3-fluorophenyl)sulfonyl]alanine > (S0773) none > (S0773) FL; AA; SA > (S0773) alanine, N-[(3-fluorophenyl)sulfonyl]- > (S0773) true $$$$ -ISIS- 11270914432D 21 21 0 0 0 0 0 0 0 0999 V2000 4.2667 -0.5292 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.5500 -0.1042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 0.7333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7792 -1.9625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8417 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6917 0.1958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 -0.9542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 1.9708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -1.9625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -1.1375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -2.7875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 1.1458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9875 0.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 1.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 7 1 0 0 0 0 5 1 1 0 0 0 0 6 3 1 0 0 0 0 7 10 2 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 5 1 0 0 0 0 11 6 2 0 0 0 0 12 4 1 0 0 0 0 13 4 1 0 0 0 0 14 4 1 0 0 0 0 15 3 1 0 0 0 0 16 6 1 0 0 0 0 17 5 2 0 0 0 0 18 19 2 0 0 0 0 19 17 1 0 0 0 0 20 15 1 0 0 0 0 21 15 1 0 0 0 0 18 7 1 0 0 0 0 M END > (S0810) S0810 > (S0810) N-{[3-(trifluoromethyl)phenyl]sulfonyl}valine > (S0810) 250714-85-3 > (S0810) FL; AA; SA > (S0810) valine, N-[[3-(trifluoromethyl)phenyl]sulfonyl]- > (S0810) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 4.3125 -1.1542 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.8875 -1.1500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5917 -0.7417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7375 -3.6375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2667 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 -0.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 -1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 -0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7292 -4.4625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 -3.6292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5625 -3.6417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 0.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7500 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4667 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4667 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 10 2 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 6 1 0 0 0 0 11 5 2 0 0 0 0 12 4 1 0 0 0 0 13 4 1 0 0 0 0 14 4 1 0 0 0 0 15 5 1 0 0 0 0 16 2 1 0 0 0 0 17 2 1 0 0 0 0 18 6 2 0 0 0 0 19 20 2 0 0 0 0 20 18 1 0 0 0 0 21 16 1 0 0 0 0 22 17 1 0 0 0 0 23 22 1 0 0 0 0 19 7 1 0 0 0 0 21 23 1 0 0 0 0 M END > (S0811) S0811 > (S0811) 1-({[3-(trifluoromethyl)phenyl]sulfonyl}amino)cyclohexanecarboxylic acid > (S0811) none > (S0811) AC; FL; SA > (S0811) cyclohexanecarboxylic acid, 1-[[[3-(trifluoromethyl)phenyl]sulfonyl]amino]- > (S0811) true $$$$ -ISIS- 11270914432D 22 22 0 0 0 0 0 0 0 0999 V2000 3.9250 0.0250 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.0917 0.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 0.7375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4792 -2.4625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9167 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 0.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 2.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 -2.8792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -1.7417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -3.1792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 1.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 1.4500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8542 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 7 1 0 0 0 0 5 1 1 0 0 0 0 6 3 1 0 0 0 0 7 10 2 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 5 1 0 0 0 0 11 3 1 0 0 0 0 12 6 2 0 0 0 0 13 4 1 0 0 0 0 14 4 1 0 0 0 0 15 4 1 0 0 0 0 16 6 1 0 0 0 0 17 5 2 0 0 0 0 18 19 2 0 0 0 0 19 17 1 0 0 0 0 20 11 1 0 0 0 0 21 20 1 0 0 0 0 22 20 1 0 0 0 0 18 7 1 0 0 0 0 M END > (S0812) S0812 > (S0812) N-{[3-(trifluoromethyl)phenyl]sulfonyl}leucine > (S0812) 251097-65-1 > (S0812) FL; AA; SA > (S0812) leucine, N-[[3-(trifluoromethyl)phenyl]sulfonyl]- > (S0812) true $$$$ -ISIS- 11270914432D 22 22 0 0 0 0 0 0 0 0999 V2000 3.9250 0.2125 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.0917 0.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 -2.2750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6792 0.9250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9167 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 1.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 0.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 2.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 -2.6917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -1.5542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -2.9917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 1.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 1.6375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 7 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 10 2 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 5 1 0 0 0 0 11 6 2 0 0 0 0 12 3 1 0 0 0 0 13 3 1 0 0 0 0 14 3 1 0 0 0 0 15 4 1 0 0 0 0 16 6 1 0 0 0 0 17 21 1 0 0 0 0 18 5 2 0 0 0 0 19 20 2 0 0 0 0 20 18 1 0 0 0 0 21 15 1 0 0 0 0 22 17 1 0 0 0 0 19 7 1 0 0 0 0 M END > (S0813) S0813 > (S0813) methyl-N-{[3-(trifluoromethyl)phenyl]sulfonyl}homocysteine > (S0813) none > (S0813) FL; AA; SA > (S0813) homocysteine, S-methyl-N-[[3-(trifluoromethyl)phenyl]sulfonyl]- > (S0813) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 1.4500 -1.4792 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.6750 -1.7667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0375 -1.2375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2667 -1.9667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2292 -1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 -0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 -2.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6125 0.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -2.4917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 -2.6000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 -1.3292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 -0.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7750 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 7 1 0 0 0 0 5 1 1 0 0 0 0 6 3 1 0 0 0 0 7 10 2 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 5 1 0 0 0 0 11 6 2 0 0 0 0 12 4 1 0 0 0 0 13 4 1 0 0 0 0 14 4 1 0 0 0 0 15 2 1 0 0 0 0 16 6 1 0 0 0 0 17 3 1 0 0 0 0 18 5 2 0 0 0 0 19 15 1 0 0 0 0 20 21 2 0 0 0 0 21 18 1 0 0 0 0 19 17 1 0 0 0 0 20 7 1 0 0 0 0 M END > (S0814) S0814 > (S0814) 1-{[3-(trifluoromethyl)phenyl]sulfonyl}proline > (S0814) 251096-97-6 > (S0814) FL; AA; SA > (S0814) proline, 1-[[3-(trifluoromethyl)phenyl]sulfonyl]- > (S0814) true $$$$ -ISIS- 11270914432D 25 26 0 0 0 0 0 0 0 0999 V2000 2.7167 0.8125 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.1167 0.0875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 -0.6250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5917 0.7833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4417 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 0.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 1.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 -1.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 0.3583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 0.0583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 0.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 7 1 0 0 0 0 5 1 1 0 0 0 0 6 3 1 0 0 0 0 7 10 2 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 5 1 0 0 0 0 11 3 1 0 0 0 0 12 6 2 0 0 0 0 13 4 1 0 0 0 0 14 4 1 0 0 0 0 15 4 1 0 0 0 0 16 6 1 0 0 0 0 17 11 1 0 0 0 0 18 5 2 0 0 0 0 19 20 2 0 0 0 0 20 18 1 0 0 0 0 21 17 1 0 0 0 0 22 17 2 0 0 0 0 23 22 1 0 0 0 0 24 21 2 0 0 0 0 25 23 2 0 0 0 0 19 7 1 0 0 0 0 25 24 1 0 0 0 0 M END > (S0815) S0815 > (S0815) N-{[3-(trifluoromethyl)phenyl]sulfonyl}phenylalanine > (S0815) 250714-63-7 > (S0815) FL; AA; SA > (S0815) phenylalanine, N-[[3-(trifluoromethyl)phenyl]sulfonyl]- > (S0815) true $$$$ -ISIS- 11270914432D 19 19 0 0 0 0 0 0 0 0999 V2000 3.3667 -0.6542 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.9292 -3.1417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3667 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 -0.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 0.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8500 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 -0.6542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4375 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -2.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 -3.5625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5125 -2.4167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -3.8625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4375 -2.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 -1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 5 2 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 10 1 0 0 0 0 9 1 1 0 0 0 0 10 15 1 0 0 0 0 11 8 2 0 0 0 0 12 2 1 0 0 0 0 13 2 1 0 0 0 0 14 2 1 0 0 0 0 15 9 1 0 0 0 0 16 8 1 0 0 0 0 17 3 2 0 0 0 0 18 19 2 0 0 0 0 19 17 1 0 0 0 0 18 4 1 0 0 0 0 M END > (S0816) S0816 > (S0816) N-{[3-(trifluoromethyl)phenyl]sulfonyl}-beta-alanine > (S0816) none > (S0816) FL; AA; SA > (S0816) beta-alanine, N-[[3-(trifluoromethyl)phenyl]sulfonyl]- > (S0816) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 4.1167 0.6333 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.9417 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1125 -0.1917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 1.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 0.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -2.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 -1.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 2.0583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5917 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 8 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 2 2 0 0 0 0 8 12 2 0 0 0 0 9 4 2 0 0 0 0 10 3 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 4 1 0 0 0 0 14 7 1 0 0 0 0 15 10 1 0 0 0 0 16 10 2 0 0 0 0 17 2 1 0 0 0 0 18 7 1 0 0 0 0 19 17 2 0 0 0 0 20 19 1 0 0 0 0 8 11 1 0 0 0 0 18 20 2 0 0 0 0 M END > (S0817) S0817 > (S0817) 4-{[(2-fluorophenyl)sulfonyl]amino}benzoic acid > (S0817) none > (S0817) AC; FL; SA > (S0817) benzoic acid, 4-[[(2-fluorophenyl)sulfonyl]amino]- > (S0817) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 4.7750 0.6333 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.1917 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0625 0.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 1.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -3.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 -1.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4417 0.6333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 11 1 0 0 0 0 8 2 2 0 0 0 0 9 4 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 3 1 0 0 0 0 13 4 1 0 0 0 0 14 8 1 0 0 0 0 15 12 1 0 0 0 0 16 15 2 0 0 0 0 17 15 1 0 0 0 0 18 2 1 0 0 0 0 19 8 1 0 0 0 0 20 18 2 0 0 0 0 21 20 1 0 0 0 0 19 21 2 0 0 0 0 7 10 2 0 0 0 0 M END > (S0818) S0818 > (S0818) 4-({[(2-fluorophenyl)sulfonyl]amino}methyl)benzoic acid > (S0818) none > (S0818) AC; FL; SA > (S0818) benzoic acid, 4-[[[(2-fluorophenyl)sulfonyl]amino]methyl]- > (S0818) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 3.0625 -1.9417 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.4875 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 -2.6667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 -1.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 -2.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 -3.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 -4.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -0.5125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5625 -3.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 4 1 0 0 0 0 8 2 2 0 0 0 0 9 7 2 0 0 0 0 10 8 1 0 0 0 0 11 7 1 0 0 0 0 12 2 1 0 0 0 0 13 8 1 0 0 0 0 14 12 2 0 0 0 0 15 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > (S0819) S0819 > (S0819) 2-{[(2-fluorophenyl)sulfonyl]amino}acetic acid > (S0819) none > (S0819) FL; AA; SA > (S0819) glycine, N-[(2-fluorophenyl)sulfonyl]- > (S0819) true $$$$ -ISIS- 11270914432D 16 16 0 0 0 0 0 0 0 0999 V2000 3.5875 -0.4667 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.5875 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 0.3583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 0.7708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0167 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4125 -0.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7625 -0.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7292 0.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -0.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -1.2792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 2 2 0 0 0 0 9 5 2 0 0 0 0 10 5 1 0 0 0 0 11 8 1 0 0 0 0 12 2 1 0 0 0 0 13 4 1 0 0 0 0 14 8 1 0 0 0 0 15 12 2 0 0 0 0 16 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > (S0820) S0820 > (S0820) N-[(2-fluorophenyl)sulfonyl]alanine > (S0820) none > (S0820) FL; AA; SA > (S0820) alanine, N-[(2-fluorophenyl)sulfonyl]- > (S0820) true $$$$ -ISIS- 11270914432D 18 18 0 0 0 0 0 0 0 0999 V2000 3.9625 -0.5750 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.2417 -0.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 0.6833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9625 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 0.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 1.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 1.0958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6792 0.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7750 -2.0042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 -2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 3 2 0 0 0 0 9 5 2 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 8 1 0 0 0 0 13 3 1 0 0 0 0 14 8 1 0 0 0 0 15 10 1 0 0 0 0 16 10 1 0 0 0 0 17 13 2 0 0 0 0 18 17 1 0 0 0 0 14 18 2 0 0 0 0 M END > (S0821) S0821 > (S0821) N-[(2-fluorophenyl)sulfonyl]valine > (S0821) none > (S0821) FL; AA; SA > (S0821) valine, N-[(2-fluorophenyl)sulfonyl]- > (S0821) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 3.9167 -1.0917 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.4917 -1.0875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2042 -0.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -0.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -1.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 -0.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 0.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -0.2667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 5 2 0 0 0 0 10 5 1 0 0 0 0 11 8 1 0 0 0 0 12 2 1 0 0 0 0 13 2 1 0 0 0 0 14 4 1 0 0 0 0 15 8 1 0 0 0 0 16 13 1 0 0 0 0 17 12 1 0 0 0 0 18 14 2 0 0 0 0 19 18 1 0 0 0 0 20 16 1 0 0 0 0 15 19 2 0 0 0 0 17 20 1 0 0 0 0 M END > (S0822) S0822 > (S0822) 1-{[(2-fluorophenyl)sulfonyl]amino}cyclohexanecarboxylic acid > (S0822) none > (S0822) AC; FL; SA > (S0822) cyclohexanecarboxylic acid, 1-[[(2-fluorophenyl)sulfonyl]amino]- > (S0822) true $$$$ -ISIS- 11270914432D 19 19 0 0 0 0 0 0 0 0999 V2000 3.5750 -0.1542 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.5667 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 -0.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 0.5583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7417 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 -0.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 0.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 1.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 1.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -0.9667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 1.2708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2792 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2625 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 2 2 0 0 0 0 9 4 1 0 0 0 0 10 5 2 0 0 0 0 11 5 1 0 0 0 0 12 8 1 0 0 0 0 13 2 1 0 0 0 0 14 9 1 0 0 0 0 15 8 1 0 0 0 0 16 14 1 0 0 0 0 17 14 1 0 0 0 0 18 13 2 0 0 0 0 19 18 1 0 0 0 0 15 19 2 0 0 0 0 M END > (S0823) S0823 > (S0823) N-[(2-fluorophenyl)sulfonyl]leucine > (S0823) none > (S0823) FL; AA; SA > (S0823) leucine, N-[(2-fluorophenyl)sulfonyl]- > (S0823) true $$$$ -ISIS- 11270914432D 19 19 0 0 0 0 0 0 0 0999 V2000 3.5750 0.2000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.5667 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 0.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 0.9208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7417 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 0.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 1.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 2.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 1.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -0.6125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2625 1.6333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 2 2 0 0 0 0 9 5 2 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 8 1 0 0 0 0 13 2 1 0 0 0 0 14 15 1 0 0 0 0 15 10 1 0 0 0 0 16 8 1 0 0 0 0 17 14 1 0 0 0 0 18 13 2 0 0 0 0 19 18 1 0 0 0 0 16 19 2 0 0 0 0 M END > (S0824) S0824 > (S0824) N-[(2-fluorophenyl)sulfonyl](methyl)homocysteine > (S0824) none > (S0824) FL; AA; SA > (S0824) homocysteine, N-[(2-fluorophenyl)sulfonyl]-S-methyl- > (S0824) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 1.9375 -1.8250 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.1625 -2.1125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.7167 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 -1.5792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5667 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 -2.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 -0.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 -2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 -0.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -0.1875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 3 2 0 0 0 0 9 5 2 0 0 0 0 10 2 1 0 0 0 0 11 5 1 0 0 0 0 12 4 1 0 0 0 0 13 8 1 0 0 0 0 14 3 1 0 0 0 0 15 10 1 0 0 0 0 16 8 1 0 0 0 0 17 14 2 0 0 0 0 18 17 1 0 0 0 0 15 12 1 0 0 0 0 16 18 2 0 0 0 0 M END > (S0825) S0825 > (S0825) 1-[(2-fluorophenyl)sulfonyl]proline > (S0825) none > (S0825) FL; AA; SA > (S0825) proline, 1-[(2-fluorophenyl)sulfonyl]- > (S0825) true $$$$ -ISIS- 11270914432D 22 23 0 0 0 0 0 0 0 0999 V2000 2.3417 0.8083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.0667 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 0.0833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 -0.6292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4917 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9375 1.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 0.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 -1.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 0.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 2.4708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7750 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7917 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 2 2 0 0 0 0 9 4 1 0 0 0 0 10 5 2 0 0 0 0 11 5 1 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 14 2 1 0 0 0 0 15 8 1 0 0 0 0 16 13 2 0 0 0 0 17 13 1 0 0 0 0 18 14 2 0 0 0 0 19 18 1 0 0 0 0 20 17 2 0 0 0 0 21 16 1 0 0 0 0 22 20 1 0 0 0 0 15 19 2 0 0 0 0 22 21 2 0 0 0 0 M END > (S0826) S0826 > (S0826) N-[(2-fluorophenyl)sulfonyl]phenylalanine > (S0826) none > (S0826) FL; AA; SA > (S0826) phenylalanine, N-[(2-fluorophenyl)sulfonyl]- > (S0826) true $$$$ -ISIS- 11270914432D 16 16 0 0 0 0 0 0 0 0999 V2000 2.7292 -0.0167 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.9417 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 -0.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 0.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5167 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 0.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -0.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -1.6292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -1.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 8 1 0 0 0 0 6 1 1 0 0 0 0 7 2 2 0 0 0 0 8 10 1 0 0 0 0 9 5 2 0 0 0 0 10 6 1 0 0 0 0 11 7 1 0 0 0 0 12 5 1 0 0 0 0 13 2 1 0 0 0 0 14 7 1 0 0 0 0 15 13 2 0 0 0 0 16 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > (S0827) S0827 > (S0827) N-[(2-fluorophenyl)sulfonyl]-beta-alanine > (S0827) none > (S0827) FL; AA; SA > (S0827) beta-alanine, N-[(2-fluorophenyl)sulfonyl]- > (S0827) true $$$$ -ISIS- 11270914432D 24 25 0 0 0 0 0 0 0 0999 V2000 4.1167 1.2083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.1792 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6042 2.6458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9417 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1125 0.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 1.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 2.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5917 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -2.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 3.3583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3250 2.2208 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8792 3.0583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 -0.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4167 1.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 11 1 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 17 1 0 0 0 0 11 20 2 0 0 0 0 12 7 2 0 0 0 0 13 4 1 0 0 0 0 14 3 1 0 0 0 0 15 3 1 0 0 0 0 16 3 1 0 0 0 0 17 13 2 0 0 0 0 18 6 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 21 7 1 0 0 0 0 22 10 1 0 0 0 0 23 18 1 0 0 0 0 24 18 2 0 0 0 0 11 19 1 0 0 0 0 10 2 2 0 0 0 0 M END > (S0857) S0857 > (S0857) 4-({[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl}amino)benzoic acid > (S0857) 612041-77-7 > (S0857) AC; FL; HA; SA > (S0857) benzoic acid, 4-[[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl]amino]- > (S0857) true $$$$ -ISIS- 11270914432D 25 26 0 0 0 0 0 0 0 0999 V2000 4.7750 0.1958 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.1167 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 1.6208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3542 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0625 -0.2167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 0.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -0.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -3.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 1.6083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 2.4458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 0.7958 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 -2.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 3.0708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 11 1 0 0 0 0 8 17 1 0 0 0 0 9 1 2 0 0 0 0 10 1 2 0 0 0 0 11 19 1 0 0 0 0 12 7 2 0 0 0 0 13 4 1 0 0 0 0 14 3 1 0 0 0 0 15 3 1 0 0 0 0 16 3 1 0 0 0 0 17 13 2 0 0 0 0 18 24 1 0 0 0 0 19 25 2 0 0 0 0 20 6 1 0 0 0 0 21 7 1 0 0 0 0 22 8 1 0 0 0 0 23 20 1 0 0 0 0 24 23 2 0 0 0 0 25 23 1 0 0 0 0 8 2 2 0 0 0 0 18 11 2 0 0 0 0 M END > (S0858) S0858 > (S0858) 4-[({[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl}amino)methyl]benzoic acid > (S0858) 690646-04-9 > (S0858) AC; FL; HA; SA > (S0858) benzoic acid, 4-[[[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl]amino]methyl]- > (S0858) true $$$$ -ISIS- 11270914432D 19 19 0 0 0 0 0 0 0 0999 V2000 2.5000 -2.5167 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.4625 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 0.2250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0917 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -3.0792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 -1.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -3.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 -3.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 -4.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 1.0333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 0.4333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 0.0208 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8292 -0.2167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 -3.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 17 1 0 0 0 0 9 1 2 0 0 0 0 10 1 2 0 0 0 0 11 7 1 0 0 0 0 12 4 1 0 0 0 0 13 11 2 0 0 0 0 14 3 1 0 0 0 0 15 3 1 0 0 0 0 16 3 1 0 0 0 0 17 12 2 0 0 0 0 18 8 1 0 0 0 0 19 11 1 0 0 0 0 8 2 2 0 0 0 0 M END > (S0859) S0859 > (S0859) 2-({[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl}amino)acetic acid > (S0859) 612043-42-2 > (S0859) FL; HA; AA; SA > (S0859) glycine, N-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl]- > (S0859) true $$$$ -ISIS- 11270914432D 20 20 0 0 0 0 0 0 0 0999 V2000 3.1792 0.0250 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.8917 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 -2.4667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1792 0.8500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 1.2625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6042 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 0.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 0.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3167 1.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -2.8917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 -3.1875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0375 -1.7417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 0.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -3.2792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 5 2 0 0 0 0 7 4 1 0 0 0 0 8 7 1 0 0 0 0 9 1 2 0 0 0 0 10 1 2 0 0 0 0 11 17 1 0 0 0 0 12 8 2 0 0 0 0 13 5 1 0 0 0 0 14 3 1 0 0 0 0 15 3 1 0 0 0 0 16 3 1 0 0 0 0 17 13 2 0 0 0 0 18 8 1 0 0 0 0 19 11 1 0 0 0 0 20 7 1 0 0 0 0 11 2 2 0 0 0 0 M END > (S0860) S0860 > (S0860) N-{[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl}alanine > (S0860) 1008594-59-9 > (S0860) FL; HA; AA; SA > (S0860) alanine, N-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl]- > (S0860) true $$$$ -ISIS- 11270914432D 22 22 0 0 0 0 0 0 0 0999 V2000 4.4792 0.0375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.0750 0.6083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 -2.7042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8542 0.3833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8917 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 -1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 0.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0500 -0.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8417 -0.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0875 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9375 -3.5042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 -2.9125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -2.4917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4500 0.9500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0375 -1.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -2.2625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2417 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2375 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 7 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 6 2 0 0 0 0 8 5 1 0 0 0 0 9 1 2 0 0 0 0 10 1 2 0 0 0 0 11 17 1 0 0 0 0 12 8 2 0 0 0 0 13 6 1 0 0 0 0 14 4 1 0 0 0 0 15 4 1 0 0 0 0 16 4 1 0 0 0 0 17 13 2 0 0 0 0 18 5 1 0 0 0 0 19 8 1 0 0 0 0 20 11 1 0 0 0 0 21 18 1 0 0 0 0 22 18 1 0 0 0 0 11 3 2 0 0 0 0 M END > (S0861) S0861 > (S0861) N-{[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl}valine > (S0861) FL; HA; AA; SA > (S0861) valine, N-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl]- > (S0861) true $$$$ -ISIS- 11270914432D 24 25 0 0 0 0 0 0 0 0999 V2000 4.0417 -0.3125 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.1917 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -0.3042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3250 0.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9125 -0.3042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7625 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 -1.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 0.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 -0.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7625 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6292 0.1125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -1.0292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4917 0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9125 -1.9792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 6 2 0 0 0 0 8 3 1 0 0 0 0 9 1 2 0 0 0 0 10 1 2 0 0 0 0 11 17 1 0 0 0 0 12 8 2 0 0 0 0 13 6 1 0 0 0 0 14 5 1 0 0 0 0 15 5 1 0 0 0 0 16 5 1 0 0 0 0 17 13 2 0 0 0 0 18 8 1 0 0 0 0 19 11 1 0 0 0 0 20 3 1 0 0 0 0 21 3 1 0 0 0 0 22 21 1 0 0 0 0 23 20 1 0 0 0 0 24 22 1 0 0 0 0 11 2 2 0 0 0 0 24 23 1 0 0 0 0 M END > (S0862) S0862 > (S0862) 1-({[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl}amino)cyclohexanecarboxylic acid > (S0862) 885269-03-4 > (S0862) AC; FL; HA; SA > (S0862) cyclohexanecarboxylic acid, 1-[[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl]amino]- > (S0862) true $$$$ -ISIS- 11270914432D 23 23 0 0 0 0 0 0 0 0999 V2000 3.1625 0.0208 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.8750 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 -2.4667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3375 0.0208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 0.7333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1625 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8750 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 0.8458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 2.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3167 -2.8917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 -3.1917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -1.7500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 1.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 -3.2792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 1.4458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1458 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 6 2 0 0 0 0 8 5 1 0 0 0 0 9 1 2 0 0 0 0 10 1 2 0 0 0 0 11 18 1 0 0 0 0 12 5 1 0 0 0 0 13 8 2 0 0 0 0 14 6 1 0 0 0 0 15 3 1 0 0 0 0 16 3 1 0 0 0 0 17 3 1 0 0 0 0 18 14 2 0 0 0 0 19 8 1 0 0 0 0 20 11 1 0 0 0 0 21 12 1 0 0 0 0 22 21 1 0 0 0 0 23 21 1 0 0 0 0 11 2 2 0 0 0 0 M END > (S0863) S0863 > (S0863) N-{[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl}leucine > (S0863) FL; HA; AA; SA > (S0863) leucine, N-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl]- > (S0863) true $$$$ -ISIS- 11270914432D 23 23 0 0 0 0 0 0 0 0999 V2000 3.1625 0.1875 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.8750 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 -2.3000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3375 0.1958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 0.9083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8750 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 1.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 0.1958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 2.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3167 -2.7250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 -3.0167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -1.5792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 1.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 -3.1125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 1.6208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5583 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 5 2 0 0 0 0 8 6 1 0 0 0 0 9 1 2 0 0 0 0 10 1 2 0 0 0 0 11 17 1 0 0 0 0 12 8 2 0 0 0 0 13 5 1 0 0 0 0 14 3 1 0 0 0 0 15 3 1 0 0 0 0 16 3 1 0 0 0 0 17 13 2 0 0 0 0 18 6 1 0 0 0 0 19 8 1 0 0 0 0 20 11 1 0 0 0 0 21 22 1 0 0 0 0 22 18 1 0 0 0 0 23 21 1 0 0 0 0 11 2 2 0 0 0 0 M END > (S0864) S0864 > (S0864) N-{[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl}(methyl)homocysteine > (S0864) 1009232-49-8 > (S0864) FL; HA; AA; SA > (S0864) homocysteine, N-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl]-S-methyl- > (S0864) true $$$$ -ISIS- 11270914432D 22 23 0 0 0 0 0 0 0 0999 V2000 1.5917 -2.2125 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.8000 -2.4500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.3875 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 -1.8792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6000 -0.1542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3792 -1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2875 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -1.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 -3.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -2.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 -0.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -0.3667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 0.0583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8125 0.6458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 -0.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5208 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -1.3292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -3.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 7 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 6 2 0 0 0 0 8 4 1 0 0 0 0 9 1 2 0 0 0 0 10 1 2 0 0 0 0 11 14 1 0 0 0 0 12 6 1 0 0 0 0 13 8 2 0 0 0 0 14 12 2 0 0 0 0 15 5 1 0 0 0 0 16 5 1 0 0 0 0 17 5 1 0 0 0 0 18 2 1 0 0 0 0 19 8 1 0 0 0 0 20 4 1 0 0 0 0 21 11 1 0 0 0 0 22 18 1 0 0 0 0 20 22 1 0 0 0 0 11 3 2 0 0 0 0 M END > (S0865) S0865 > (S0865) 1-{[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl}proline > (S0865) 1009684-43-8 > (S0865) FL; HA; AA; SA > (S0865) proline, 1-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl]- > (S0865) true $$$$ -ISIS- 11270914432D 26 27 0 0 0 0 0 0 0 0999 V2000 1.9667 0.8125 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.4167 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 3.2833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3667 0.0875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 -0.6250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6917 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 0.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5625 1.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1375 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -1.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 4.1042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 3.2833 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 3.2833 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 0.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 2.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 6 2 0 0 0 0 8 5 1 0 0 0 0 9 1 2 0 0 0 0 10 1 2 0 0 0 0 11 18 1 0 0 0 0 12 5 1 0 0 0 0 13 8 2 0 0 0 0 14 6 1 0 0 0 0 15 3 1 0 0 0 0 16 3 1 0 0 0 0 17 3 1 0 0 0 0 18 14 2 0 0 0 0 19 8 1 0 0 0 0 20 11 1 0 0 0 0 21 12 1 0 0 0 0 22 21 2 0 0 0 0 23 21 1 0 0 0 0 24 23 2 0 0 0 0 25 22 1 0 0 0 0 26 24 1 0 0 0 0 11 2 2 0 0 0 0 25 26 2 0 0 0 0 M END > (S0866) S0866 > (S0866) N-{[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl}phenylalanine > (S0866) 1008052-19-4 > (S0866) FL; HA; AA; SA > (S0866) phenylalanine, N-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl]- > (S0866) true $$$$ -ISIS- 11270914432D 20 20 0 0 0 0 0 0 0 0999 V2000 2.7167 0.1083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.0250 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 -2.0917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9500 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 0.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -0.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 0.3875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -0.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 -2.9167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 -1.9417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 -2.2417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5375 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 -1.0292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3917 -1.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 17 1 0 0 0 0 7 1 2 0 0 0 0 8 1 2 0 0 0 0 9 11 1 0 0 0 0 10 1 1 0 0 0 0 11 18 1 0 0 0 0 12 4 1 0 0 0 0 13 9 2 0 0 0 0 14 3 1 0 0 0 0 15 3 1 0 0 0 0 16 3 1 0 0 0 0 17 12 2 0 0 0 0 18 10 1 0 0 0 0 19 6 1 0 0 0 0 20 9 1 0 0 0 0 6 2 2 0 0 0 0 M END > (S0867) S0867 > (S0867) N-{[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl}-beta-alanine > (S0867) 612043-43-3 > (S0867) FL; HA; AA; SA > (S0867) beta-alanine, N-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl]- > (S0867) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 4.1167 0.8333 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.1167 1.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1125 0.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 0.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 0.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -2.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8292 2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8292 2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 3.3208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 -1.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 4.1375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 9 1 0 0 0 0 6 4 1 0 0 0 0 7 1 2 0 0 0 0 8 1 2 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 11 5 2 0 0 0 0 12 2 1 0 0 0 0 13 12 2 0 0 0 0 14 3 1 0 0 0 0 15 21 2 0 0 0 0 16 20 1 0 0 0 0 17 6 1 0 0 0 0 18 5 1 0 0 0 0 19 10 1 0 0 0 0 20 14 2 0 0 0 0 21 14 1 0 0 0 0 16 9 2 0 0 0 0 6 10 2 0 0 0 0 M END > (S0868) S0868 > (S0868) 4-{[(3-chloro-4-fluorophenyl)sulfonyl]amino}benzoic acid > (S0868) 612043-04-6 > (S0868) AC; FL; HA; SA > (S0868) benzoic acid, 4-[[(3-chloro-4-fluorophenyl)sulfonyl]amino]- > (S0868) true $$$$ -ISIS- 11270914432D 22 23 0 0 0 0 0 0 0 0999 V2000 4.7750 0.2083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.3542 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0625 -0.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -0.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 0.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -3.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 1.6333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 -2.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 3.0875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 9 1 0 0 0 0 6 4 1 0 0 0 0 7 1 2 0 0 0 0 8 1 2 0 0 0 0 9 14 2 0 0 0 0 10 13 1 0 0 0 0 11 5 2 0 0 0 0 12 2 1 0 0 0 0 13 12 2 0 0 0 0 14 22 1 0 0 0 0 15 21 2 0 0 0 0 16 3 1 0 0 0 0 17 6 1 0 0 0 0 18 5 1 0 0 0 0 19 16 1 0 0 0 0 20 10 1 0 0 0 0 21 19 1 0 0 0 0 22 19 2 0 0 0 0 6 10 2 0 0 0 0 15 9 1 0 0 0 0 M END > (S0869) S0869 > (S0869) 4-({[(3-chloro-4-fluorophenyl)sulfonyl]amino}methyl)benzoic acid > (S0869) 690646-06-1 > (S0869) AC; FL; HA; SA > (S0869) benzoic acid, 4-[[[(3-chloro-4-fluorophenyl)sulfonyl]amino]methyl]- > (S0869) true $$$$ -ISIS- 11270914432D 16 16 0 0 0 0 0 0 0 0999 V2000 2.8875 -2.2000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.4625 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -1.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -2.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -2.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 -0.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 0.5625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2167 0.1083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 0.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 1 2 0 0 0 0 8 1 2 0 0 0 0 9 5 1 0 0 0 0 10 13 1 0 0 0 0 11 2 1 0 0 0 0 12 9 2 0 0 0 0 13 11 2 0 0 0 0 14 6 1 0 0 0 0 15 10 1 0 0 0 0 16 9 1 0 0 0 0 6 10 2 0 0 0 0 M END > (S0870) S0870 > (S0870) 2-{[(3-chloro-4-fluorophenyl)sulfonyl]amino}acetic acid > (S0870) 613657-33-3 > (S0870) FL; HA; AA; SA > (S0870) glycine, N-[(3-chloro-4-fluorophenyl)sulfonyl]- > (S0870) true $$$$ -ISIS- 11270914432D 17 17 0 0 0 0 0 0 0 0999 V2000 3.5250 0.0208 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.7000 0.0208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 0.7333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2417 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3500 0.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 0.8458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 2.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9625 -2.4667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 1.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -3.2875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 13 1 0 0 0 0 11 6 2 0 0 0 0 12 3 1 0 0 0 0 13 12 2 0 0 0 0 14 7 1 0 0 0 0 15 6 1 0 0 0 0 16 10 1 0 0 0 0 17 4 1 0 0 0 0 7 10 2 0 0 0 0 M END > (S0871) S0871 > (S0871) N-[(3-chloro-4-fluorophenyl)sulfonyl]alanine > (S0871) 1009505-66-1 > (S0871) FL; HA; AA; SA > (S0871) alanine, N-[(3-chloro-4-fluorophenyl)sulfonyl]- > (S0871) true $$$$ -ISIS- 11270914432D 19 19 0 0 0 0 0 0 0 0999 V2000 4.3042 -0.2750 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.7250 0.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 1.0958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7375 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7167 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 -0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 0.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 2.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 1.6708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5917 -3.0417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 0.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9750 -2.5792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 4 2 0 0 0 0 7 6 1 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 13 1 0 0 0 0 11 5 2 0 0 0 0 12 4 1 0 0 0 0 13 12 2 0 0 0 0 14 3 1 0 0 0 0 15 7 1 0 0 0 0 16 5 1 0 0 0 0 17 10 1 0 0 0 0 18 14 1 0 0 0 0 19 14 1 0 0 0 0 7 10 2 0 0 0 0 M END > (S0872) S0872 > (S0872) N-[(3-chloro-4-fluorophenyl)sulfonyl]valine > (S0872) 1008660-85-2 > (S0872) FL; HA; AA; SA > (S0872) valine, N-[(3-chloro-4-fluorophenyl)sulfonyl]- > (S0872) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 3.9167 -0.6792 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.4917 -0.6750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2042 -0.2667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 0.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 -0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 -0.6750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 0.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 -2.3417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 4 2 0 0 0 0 7 6 1 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 13 1 0 0 0 0 11 5 2 0 0 0 0 12 4 1 0 0 0 0 13 12 2 0 0 0 0 14 7 1 0 0 0 0 15 5 1 0 0 0 0 16 10 1 0 0 0 0 17 2 1 0 0 0 0 18 2 1 0 0 0 0 19 18 1 0 0 0 0 20 17 1 0 0 0 0 21 19 1 0 0 0 0 7 10 2 0 0 0 0 20 21 1 0 0 0 0 M END > (S0873) S0873 > (S0873) 1-{[(3-chloro-4-fluorophenyl)sulfonyl]amino}cyclohexanecarboxylic acid > (S0873) 690646-08-3 > (S0873) AC; FL; HA; SA > (S0873) cyclohexanecarboxylic acid, 1-[[(3-chloro-4-fluorophenyl)sulfonyl]amino]- > (S0873) true $$$$ -ISIS- 11270914432D 20 20 0 0 0 0 0 0 0 0999 V2000 3.5125 0.0208 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.6875 0.0208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 0.7333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5125 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 0.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 0.8458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 2.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -2.4667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 1.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -3.2792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 1.4458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1417 2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 4 2 0 0 0 0 7 6 1 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 3 1 0 0 0 0 11 14 1 0 0 0 0 12 5 2 0 0 0 0 13 4 1 0 0 0 0 14 13 2 0 0 0 0 15 7 1 0 0 0 0 16 5 1 0 0 0 0 17 11 1 0 0 0 0 18 10 1 0 0 0 0 19 18 1 0 0 0 0 20 18 1 0 0 0 0 7 11 2 0 0 0 0 M END > (S0874) S0874 > (S0874) N-[(3-chloro-4-fluorophenyl)sulfonyl]leucine > (S0874) FL; HA; AA; SA > (S0874) leucine, N-[(3-chloro-4-fluorophenyl)sulfonyl]- > (S0874) true $$$$ -ISIS- 11270914432D 20 20 0 0 0 0 0 0 0 0999 V2000 3.5125 0.2083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.6875 0.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 0.9208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6875 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 0.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 1.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 2.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -2.2792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 1.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -3.1000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 1.6333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 4 1 0 0 0 0 6 3 2 0 0 0 0 7 6 1 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 13 1 0 0 0 0 11 5 2 0 0 0 0 12 3 1 0 0 0 0 13 12 2 0 0 0 0 14 4 1 0 0 0 0 15 7 1 0 0 0 0 16 5 1 0 0 0 0 17 10 1 0 0 0 0 18 19 1 0 0 0 0 19 14 1 0 0 0 0 20 18 1 0 0 0 0 7 10 2 0 0 0 0 M END > (S0875) S0875 > (S0875) N-[(3-chloro-4-fluorophenyl)sulfonyl](methyl)homocysteine > (S0875) 1009235-46-4 > (S0875) FL; HA; AA; SA > (S0875) homocysteine, N-[(3-chloro-4-fluorophenyl)sulfonyl]-S-methyl- > (S0875) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 1.6542 -1.8500 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.8542 -2.0625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.2750 -1.4667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4625 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 -2.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 -1.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 -0.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 0.1583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -0.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4583 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8375 -0.9667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3375 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 4 2 0 0 0 0 7 1 2 0 0 0 0 8 1 2 0 0 0 0 9 6 1 0 0 0 0 10 13 1 0 0 0 0 11 4 1 0 0 0 0 12 5 2 0 0 0 0 13 11 2 0 0 0 0 14 2 1 0 0 0 0 15 9 1 0 0 0 0 16 5 1 0 0 0 0 17 3 1 0 0 0 0 18 10 1 0 0 0 0 19 14 1 0 0 0 0 17 19 1 0 0 0 0 9 10 2 0 0 0 0 M END > (S0876) S0876 > (S0876) 1-[(3-chloro-4-fluorophenyl)sulfonyl]proline > (S0876) FL; HA; AA; SA > (S0876) proline, 1-[(3-chloro-4-fluorophenyl)sulfonyl]- > (S0876) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 2.3125 0.8083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.7167 0.0833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 -0.6292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0375 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 1.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 0.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -1.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 3.2750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 0.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2167 2.4083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 4 2 0 0 0 0 7 6 1 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 3 1 0 0 0 0 11 14 1 0 0 0 0 12 5 2 0 0 0 0 13 4 1 0 0 0 0 14 13 2 0 0 0 0 15 7 1 0 0 0 0 16 5 1 0 0 0 0 17 11 1 0 0 0 0 18 10 1 0 0 0 0 19 18 1 0 0 0 0 20 18 2 0 0 0 0 21 20 1 0 0 0 0 22 19 2 0 0 0 0 23 21 2 0 0 0 0 7 11 2 0 0 0 0 23 22 1 0 0 0 0 M END > (S0877) S0877 > (S0877) N-[(3-chloro-4-fluorophenyl)sulfonyl]phenylalanine > (S0877) 1008956-65-7 > (S0877) FL; HA; AA; SA > (S0877) phenylalanine, N-[(3-chloro-4-fluorophenyl)sulfonyl]- > (S0877) true $$$$ -ISIS- 11270914432D 17 17 0 0 0 0 0 0 0 0999 V2000 3.0250 0.0875 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.2875 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -0.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8792 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 0.4583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6250 0.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -2.3042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 -1.3792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 -0.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 3 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 10 1 0 0 0 0 8 1 1 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 11 2 1 0 0 0 0 12 7 2 0 0 0 0 13 11 2 0 0 0 0 14 4 1 0 0 0 0 15 8 1 0 0 0 0 16 9 1 0 0 0 0 17 7 1 0 0 0 0 4 9 2 0 0 0 0 M END > (S0878) S0878 > (S0878) N-[(3-chloro-4-fluorophenyl)sulfonyl]-beta-alanine > (S0878) 613657-34-4 > (S0878) FL; HA; AA; SA > (S0878) beta-alanine, N-[(3-chloro-4-fluorophenyl)sulfonyl]- > (S0878) true $$$$ -ISIS- 11270914432D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.9833 0.0458 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.4083 0.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 0.4208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5583 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5958 0.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 -0.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3458 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 -0.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 1.0083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9208 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 -1.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7083 -2.7167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3583 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9458 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7333 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 5 2 0 0 0 0 10 3 1 0 0 0 0 11 8 1 0 0 0 0 12 5 1 0 0 0 0 13 11 1 0 0 0 0 14 4 1 0 0 0 0 15 14 2 0 0 0 0 16 15 1 0 0 0 0 17 10 1 0 0 0 0 18 10 1 0 0 0 0 11 16 2 0 0 0 0 M END > (S0897) S0897 > (S0897) N-[(3-fluorophenyl)sulfonyl]valine > (S0897) FL; AA; SA > (S0897) valine, N-[(3-fluorophenyl)sulfonyl]- > (S0897) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 3.9250 -0.6792 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.5000 -0.6792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2042 -0.2667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -1.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 0.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 -0.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 0.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 -0.6792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 5 2 0 0 0 0 9 4 2 0 0 0 0 10 8 1 0 0 0 0 11 4 1 0 0 0 0 12 2 1 0 0 0 0 13 2 1 0 0 0 0 14 10 1 0 0 0 0 15 5 1 0 0 0 0 16 15 2 0 0 0 0 17 16 1 0 0 0 0 18 13 1 0 0 0 0 19 12 1 0 0 0 0 20 18 1 0 0 0 0 17 10 2 0 0 0 0 20 19 1 0 0 0 0 M END > (S0898) S0898 > (S0898) 1-{[(3-fluorophenyl)sulfonyl]amino}cyclohexanecarboxylic acid > (S0898) 885269-11-4 > (S0898) AC; FL; SA > (S0898) cyclohexanecarboxylic acid, 1-[[(3-fluorophenyl)sulfonyl]amino]- > (S0898) true $$$$ -ISIS- 11270914432D 19 19 0 0 0 0 0 0 0 0999 V2000 3.5625 -0.1500 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.7375 -0.1417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 0.5708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5625 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 0.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 -0.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 1.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 1.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.6292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 1.2833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8500 -2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 3 1 0 0 0 0 10 5 2 0 0 0 0 11 8 1 0 0 0 0 12 5 1 0 0 0 0 13 11 1 0 0 0 0 14 4 1 0 0 0 0 15 9 1 0 0 0 0 16 14 2 0 0 0 0 17 16 1 0 0 0 0 18 15 1 0 0 0 0 19 15 1 0 0 0 0 17 11 2 0 0 0 0 M END > (S0899) S0899 > (S0899) N-[(3-fluorophenyl)sulfonyl]leucine > (S0899) FL; AA; SA > (S0899) leucine, N-[(3-fluorophenyl)sulfonyl]- > (S0899) true $$$$ -ISIS- 11270914432D 19 19 0 0 0 0 0 0 0 0999 V2000 3.5625 0.2125 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.7375 0.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 0.9250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5625 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 1.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 0.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 2.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 1.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.2750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 1.6375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 5 2 0 0 0 0 10 3 1 0 0 0 0 11 8 1 0 0 0 0 12 5 1 0 0 0 0 13 11 1 0 0 0 0 14 17 1 0 0 0 0 15 4 1 0 0 0 0 16 15 2 0 0 0 0 17 10 1 0 0 0 0 18 16 1 0 0 0 0 19 14 1 0 0 0 0 18 11 2 0 0 0 0 M END > (S0900) S0900 > (S0900) N-[(3-fluorophenyl)sulfonyl](methyl)homocysteine > (S0900) FL; AA; SA > (S0900) homocysteine, N-[(3-fluorophenyl)sulfonyl]-S-methyl- > (S0900) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 1.9167 -1.8542 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.1125 -2.0667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.5292 -1.4750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7167 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -2.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7375 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -0.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 0.1583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 5 2 0 0 0 0 10 2 1 0 0 0 0 11 8 1 0 0 0 0 12 5 1 0 0 0 0 13 3 1 0 0 0 0 14 11 1 0 0 0 0 15 4 1 0 0 0 0 16 10 1 0 0 0 0 17 15 2 0 0 0 0 18 17 1 0 0 0 0 13 16 1 0 0 0 0 18 11 2 0 0 0 0 M END > (S0901) S0901 > (S0901) 1-[(3-fluorophenyl)sulfonyl]proline > (S0901) FL; AA; SA > (S0901) proline, 1-[(3-fluorophenyl)sulfonyl]- > (S0901) true $$$$ -ISIS- 11270914432D 22 23 0 0 0 0 0 0 0 0999 V2000 2.3750 0.8083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.7792 0.0833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -0.6292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1000 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 1.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 -1.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 0.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 3.2750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8125 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5417 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5125 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5125 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 3 1 0 0 0 0 10 5 2 0 0 0 0 11 8 1 0 0 0 0 12 5 1 0 0 0 0 13 9 1 0 0 0 0 14 11 1 0 0 0 0 15 4 1 0 0 0 0 16 15 2 0 0 0 0 17 16 1 0 0 0 0 18 13 2 0 0 0 0 19 13 1 0 0 0 0 20 19 2 0 0 0 0 21 18 1 0 0 0 0 22 20 1 0 0 0 0 17 11 2 0 0 0 0 21 22 2 0 0 0 0 M END > (S0902) S0902 > (S0902) N-[(3-fluorophenyl)sulfonyl]phenylalanine > (S0902) FL; AA; SA > (S0902) phenylalanine, N-[(3-fluorophenyl)sulfonyl]- > (S0902) true $$$$ -ISIS- 11270914432D 16 16 0 0 0 0 0 0 0 0999 V2000 2.5667 -1.0250 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.5667 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 -1.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -1.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -0.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 2.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7125 1.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 -3.5125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 2 2 0 0 0 0 6 8 1 0 0 0 0 7 1 1 0 0 0 0 8 11 1 0 0 0 0 9 6 2 0 0 0 0 10 5 1 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 10 1 0 0 0 0 14 2 1 0 0 0 0 15 14 2 0 0 0 0 16 15 1 0 0 0 0 16 10 2 0 0 0 0 M END > (S0903) S0903 > (S0903) N-[(3-fluorophenyl)sulfonyl]-beta-alanine > (S0903) 690646-10-7 > (S0903) FL; AA; SA > (S0903) beta-alanine, N-[(3-fluorophenyl)sulfonyl]- > (S0903) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 4.1167 0.6333 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.1167 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1125 -0.1917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 0.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 0.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8375 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -2.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 -1.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 1.4375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5542 1.4458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 3.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8375 2.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 2.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 1 2 0 0 0 0 6 9 1 0 0 0 0 7 2 1 0 0 0 0 8 2 2 0 0 0 0 9 12 2 0 0 0 0 10 6 2 0 0 0 0 11 3 1 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 14 6 1 0 0 0 0 15 8 1 0 0 0 0 16 7 1 0 0 0 0 17 11 1 0 0 0 0 18 11 2 0 0 0 0 19 21 2 0 0 0 0 20 7 2 0 0 0 0 21 8 1 0 0 0 0 20 19 1 0 0 0 0 13 9 1 0 0 0 0 M END > (S0904) S0904 > (S0904) 4-{[(2,6-difluorophenyl)sulfonyl]amino}benzoic acid > (S0904) 885269-13-6 > (S0904) AC; FL; SA > (S0904) benzoic acid, 4-[[(2,6-difluorophenyl)sulfonyl]amino]- > (S0904) true $$$$ -ISIS- 11270914432D 22 23 0 0 0 0 0 0 0 0999 V2000 4.4875 0.6375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.2042 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7750 0.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9000 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 1.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -0.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9167 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 -3.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 -1.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 2.3083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9167 -0.1792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9167 2.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 9 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 2 1 0 0 0 0 8 2 2 0 0 0 0 9 11 1 0 0 0 0 10 4 2 0 0 0 0 11 19 2 0 0 0 0 12 18 1 0 0 0 0 13 3 1 0 0 0 0 14 4 1 0 0 0 0 15 8 1 0 0 0 0 16 7 1 0 0 0 0 17 13 1 0 0 0 0 18 17 2 0 0 0 0 19 17 1 0 0 0 0 20 22 2 0 0 0 0 21 7 2 0 0 0 0 22 8 1 0 0 0 0 21 20 1 0 0 0 0 12 9 2 0 0 0 0 M END > (S0905) S0905 > (S0905) 4-({[(2,6-difluorophenyl)sulfonyl]amino}methyl)benzoic acid > (S0905) 690646-12-9 > (S0905) AC; FL; SA > (S0905) benzoic acid, 4-[[[(2,6-difluorophenyl)sulfonyl]amino]methyl]- > (S0905) true $$$$ -ISIS- 11270914432D 16 16 0 0 0 0 0 0 0 0999 V2000 3.0667 -1.9417 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.4917 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 -2.6667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 -1.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 -2.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 -3.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 -4.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 -0.5125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -1.9417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 -3.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 4 1 0 0 0 0 8 2 1 0 0 0 0 9 2 2 0 0 0 0 10 7 2 0 0 0 0 11 9 1 0 0 0 0 12 8 1 0 0 0 0 13 7 1 0 0 0 0 14 16 2 0 0 0 0 15 8 2 0 0 0 0 16 9 1 0 0 0 0 15 14 1 0 0 0 0 M END > (S0906) S0906 > (S0906) 2-{[(2,6-difluorophenyl)sulfonyl]amino}acetic acid > (S0906) 731003-82-0 > (S0906) FL; AA; SA > (S0906) glycine, N-[(2,6-difluorophenyl)sulfonyl]- > (S0906) true $$$$ -ISIS- 11270914432D 17 17 0 0 0 0 0 0 0 0999 V2000 3.5792 -0.4667 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.5792 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 0.3583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 0.7708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0125 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -0.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -0.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7250 0.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 -0.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -1.2875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -1.2875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 2 1 0 0 0 0 9 2 2 0 0 0 0 10 5 2 0 0 0 0 11 5 1 0 0 0 0 12 9 1 0 0 0 0 13 8 1 0 0 0 0 14 4 1 0 0 0 0 15 17 2 0 0 0 0 16 8 2 0 0 0 0 17 9 1 0 0 0 0 16 15 1 0 0 0 0 M END > (S0907) S0907 > (S0907) N-[(2,6-difluorophenyl)sulfonyl]alanine > (S0907) FL; AA; SA > (S0907) alanine, N-[(2,6-difluorophenyl)sulfonyl]- > (S0907) true $$$$ -ISIS- 11270914432D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.2458 1.1708 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.1792 1.8833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 1.8833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4250 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 0.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9625 1.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 1.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 2.5958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2125 0.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 -0.2667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9250 1.1708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9125 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 3.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 3 1 0 0 0 0 9 3 2 0 0 0 0 10 5 2 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 13 9 1 0 0 0 0 14 8 1 0 0 0 0 15 17 2 0 0 0 0 16 8 2 0 0 0 0 17 9 1 0 0 0 0 18 11 1 0 0 0 0 19 11 1 0 0 0 0 15 16 1 0 0 0 0 M END > (S0908) S0908 > (S0908) N-[(2,6-difluorophenyl)sulfonyl]valine > (S0908) FL; AA; SA > (S0908) valine, N-[(2,6-difluorophenyl)sulfonyl]- > (S0908) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 3.9167 -1.0917 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.6417 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -0.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -1.0875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8792 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -0.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -1.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 -0.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 0.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -0.2667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -2.7625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 2 1 0 0 0 0 9 2 2 0 0 0 0 10 5 2 0 0 0 0 11 5 1 0 0 0 0 12 9 1 0 0 0 0 13 8 1 0 0 0 0 14 4 1 0 0 0 0 15 4 1 0 0 0 0 16 18 2 0 0 0 0 17 8 2 0 0 0 0 18 9 1 0 0 0 0 19 14 1 0 0 0 0 20 15 1 0 0 0 0 21 20 1 0 0 0 0 17 16 1 0 0 0 0 21 19 1 0 0 0 0 M END > (S0909) S0909 > (S0909) 1-{[(2,6-difluorophenyl)sulfonyl]amino}cyclohexanecarboxylic acid > (S0909) 885269-15-8 > (S0909) AC; FL; SA > (S0909) cyclohexanecarboxylic acid, 1-[[(2,6-difluorophenyl)sulfonyl]amino]- > (S0909) true $$$$ -ISIS- 11270914432D 20 20 0 0 0 0 0 0 0 0999 V2000 3.5667 -0.1542 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.5667 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 -0.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 0.5583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7417 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 -0.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 0.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 1.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 1.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.9667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -0.9667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0875 1.2708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8500 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 2 1 0 0 0 0 9 2 2 0 0 0 0 10 4 1 0 0 0 0 11 5 2 0 0 0 0 12 5 1 0 0 0 0 13 9 1 0 0 0 0 14 8 1 0 0 0 0 15 18 2 0 0 0 0 16 10 1 0 0 0 0 17 8 2 0 0 0 0 18 9 1 0 0 0 0 19 16 1 0 0 0 0 20 16 1 0 0 0 0 17 15 1 0 0 0 0 M END > (S0910) S0910 > (S0910) N-[(2,6-difluorophenyl)sulfonyl]leucine > (S0910) FL; AA; SA > (S0910) leucine, N-[(2,6-difluorophenyl)sulfonyl]- > (S0910) true $$$$ -ISIS- 11270914432D 20 20 0 0 0 0 0 0 0 0999 V2000 3.5667 0.2000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.5667 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 1.0333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 1.4458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9917 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 0.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 0.2208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 1.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 0.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.6125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -0.6125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 3.5208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 2 1 0 0 0 0 9 2 2 0 0 0 0 10 5 2 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 13 9 1 0 0 0 0 14 8 1 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 17 8 2 0 0 0 0 18 9 1 0 0 0 0 19 11 1 0 0 0 0 20 15 1 0 0 0 0 17 16 1 0 0 0 0 M END > (S0911) S0911 > (S0911) N-[(2,6-difluorophenyl)sulfonyl](methyl)homocysteine > (S0911) FL; AA; SA > (S0911) homocysteine, N-[(2,6-difluorophenyl)sulfonyl]-S-methyl- > (S0911) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 1.9375 -1.6667 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.1625 -1.9542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.7167 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 -1.4250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5667 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 -2.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 -0.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 -0.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -0.0292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -2.7167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 3 1 0 0 0 0 9 3 2 0 0 0 0 10 5 2 0 0 0 0 11 2 1 0 0 0 0 12 5 1 0 0 0 0 13 4 1 0 0 0 0 14 9 1 0 0 0 0 15 8 1 0 0 0 0 16 11 1 0 0 0 0 17 19 2 0 0 0 0 18 8 2 0 0 0 0 19 9 1 0 0 0 0 18 17 1 0 0 0 0 13 16 1 0 0 0 0 M END > (S0912) S0912 > (S0912) 1-[(2,6-difluorophenyl)sulfonyl]proline > (S0912) FL; AA; SA > (S0912) proline, 1-[(2,6-difluorophenyl)sulfonyl]- > (S0912) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 2.3417 0.8083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.9375 1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 0.0833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 -0.6292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4917 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 0.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 1.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1125 1.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 -1.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 0.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 0.8333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 2.2250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 2.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 2 1 0 0 0 0 9 2 2 0 0 0 0 10 4 1 0 0 0 0 11 5 2 0 0 0 0 12 5 1 0 0 0 0 13 9 1 0 0 0 0 14 8 1 0 0 0 0 15 10 1 0 0 0 0 16 18 2 0 0 0 0 17 8 2 0 0 0 0 18 9 1 0 0 0 0 19 15 1 0 0 0 0 20 15 2 0 0 0 0 21 20 1 0 0 0 0 22 19 2 0 0 0 0 23 21 2 0 0 0 0 17 16 1 0 0 0 0 23 22 1 0 0 0 0 M END > (S0913) S0913 > (S0913) N-[(2,6-difluorophenyl)sulfonyl]phenylalanine > (S0913) FL; AA; SA > (S0913) phenylalanine, N-[(2,6-difluorophenyl)sulfonyl]- > (S0913) true $$$$ -ISIS- 11270914432D 17 17 0 0 0 0 0 0 0 0999 V2000 2.8500 -1.1250 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.8500 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 -1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -0.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 2.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -1.9417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -1.9417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 0.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 -3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 9 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 2 2 0 0 0 0 9 11 1 0 0 0 0 10 5 2 0 0 0 0 11 6 1 0 0 0 0 12 8 1 0 0 0 0 13 7 1 0 0 0 0 14 5 1 0 0 0 0 15 17 2 0 0 0 0 16 7 2 0 0 0 0 17 8 1 0 0 0 0 16 15 1 0 0 0 0 M END > (S0914) S0914 > (S0914) N-[(2,6-difluorophenyl)sulfonyl]-beta-alanine > (S0914) 885269-18-1 > (S0914) FL; AA; SA > (S0914) beta-alanine, N-[(2,6-difluorophenyl)sulfonyl]- > (S0914) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 3.1292 0.3583 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.7042 -2.1250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9542 0.3708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 3.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 0.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1250 1.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3500 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 3.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 -1.8167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 -2.9750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 3.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 7 1 2 0 0 0 0 8 1 2 0 0 0 0 9 4 1 0 0 0 0 10 12 2 0 0 0 0 11 3 1 0 0 0 0 12 11 1 0 0 0 0 13 5 2 0 0 0 0 14 2 1 0 0 0 0 15 2 1 0 0 0 0 16 2 1 0 0 0 0 17 5 1 0 0 0 0 18 4 2 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 18 1 0 0 0 0 22 23 1 0 0 0 0 23 11 2 0 0 0 0 6 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > (S0992) S0992 > (S0992) 3-(3-trifluoromethylphenylsulfonamido)benzoic acid > (S0992) 613657-60-6 > (S0992) AC; FL; SA > (S0992) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 2.1917 -0.1375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.2042 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -0.1292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 2.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 0.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 -0.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 2.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4375 3.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -0.9542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 10 2 0 0 0 0 8 2 2 0 0 0 0 9 3 1 0 0 0 0 10 9 1 0 0 0 0 11 4 2 0 0 0 0 12 4 1 0 0 0 0 13 8 1 0 0 0 0 14 2 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 9 2 0 0 0 0 18 8 1 0 0 0 0 19 14 2 0 0 0 0 20 19 1 0 0 0 0 20 18 2 0 0 0 0 7 15 1 0 0 0 0 M END > (S0993) S0993 > (S0993) 3-(2-fluorophenylsulfonamido)benzoic acid > (S0993) 612041-66-4 > (S0993) AC; FL; SA > (S0993) true $$$$ -ISIS- 11270914432D 24 25 0 0 0 0 0 0 0 0999 V2000 1.7917 0.3583 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.5167 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -2.1250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8000 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 0.3708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 3.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 0.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 1.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 3.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0875 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -2.5042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -2.9750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -1.8167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0875 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 3.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -2.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 11 1 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 19 1 0 0 0 0 11 13 2 0 0 0 0 12 6 1 0 0 0 0 13 12 1 0 0 0 0 14 7 2 0 0 0 0 15 4 1 0 0 0 0 16 3 1 0 0 0 0 17 3 1 0 0 0 0 18 3 1 0 0 0 0 19 15 2 0 0 0 0 20 7 1 0 0 0 0 21 10 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 12 2 0 0 0 0 10 2 2 0 0 0 0 11 22 1 0 0 0 0 M END > (S0997) S0997 > (S0997) 3-(4-chloro-3-trifluoromethylphenylsulfonamido)benzoic acid > (S0997) 612041-76-6 > (S0997) AC; FL; HA; SA > (S0997) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 2.1292 0.3458 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.1417 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 0.3583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 3.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 1.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 0.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 2.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 3.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 -2.1375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 3.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -2.9625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 2.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 1.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 9 1 0 0 0 0 6 4 1 0 0 0 0 7 1 2 0 0 0 0 8 1 2 0 0 0 0 9 12 2 0 0 0 0 10 15 1 0 0 0 0 11 3 1 0 0 0 0 12 11 1 0 0 0 0 13 5 2 0 0 0 0 14 2 1 0 0 0 0 15 14 2 0 0 0 0 16 6 1 0 0 0 0 17 5 1 0 0 0 0 18 10 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 11 2 0 0 0 0 6 10 2 0 0 0 0 9 19 1 0 0 0 0 M END > (S0998) S0998 > (S0998) 3-(3-chloro-4-fluorophenylsulfonamido)benzoic acid > (S0998) 612043-03-5 > (S0998) AC; FL; HA; SA > (S0998) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 2.1917 -0.0667 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.0167 -0.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 -0.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 3.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -2.5500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 -2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 10 2 0 0 0 0 8 3 2 0 0 0 0 9 2 1 0 0 0 0 10 9 1 0 0 0 0 11 4 2 0 0 0 0 12 8 1 0 0 0 0 13 4 1 0 0 0 0 14 12 1 0 0 0 0 15 3 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 18 15 2 0 0 0 0 19 9 2 0 0 0 0 20 18 1 0 0 0 0 20 12 2 0 0 0 0 7 16 1 0 0 0 0 M END > (S1001) S1001 > (S1001) 3-(3-fluorophenylsulfonamido)benzoic acid > (S1001) 885269-80-7 > (S1001) AC; FL; SA > (S1001) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 2.4792 -0.1375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.4875 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 -0.1292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 2.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 0.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 -0.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 2.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 3.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 -0.9667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -0.9542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 11 2 0 0 0 0 8 2 2 0 0 0 0 9 2 1 0 0 0 0 10 3 1 0 0 0 0 11 10 1 0 0 0 0 12 4 2 0 0 0 0 13 4 1 0 0 0 0 14 9 1 0 0 0 0 15 8 1 0 0 0 0 16 17 2 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 19 8 1 0 0 0 0 20 9 2 0 0 0 0 21 10 2 0 0 0 0 19 18 2 0 0 0 0 7 16 1 0 0 0 0 M END > (S1002) S1002 > (S1002) 3-(2,6-difluorophenylsulfonamido)benzoic acid > (S1002) 885269-82-9 > (S1002) AC; FL; SA > (S1002) true $$$$ -ISIS- 11270914432D 13 13 0 0 0 0 0 0 0 0999 V2000 5.2625 -6.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -6.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4292 -6.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -7.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -5.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0125 -5.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -6.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -5.0250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -7.8792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6500 -7.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -6.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -7.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 7 1 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 3 2 0 0 0 0 7 2 1 0 0 0 0 8 5 1 0 0 0 0 9 4 1 0 0 0 0 10 3 1 0 0 0 0 11 13 1 0 0 0 0 12 4 1 0 0 0 0 13 5 2 0 0 0 0 11 12 2 0 0 0 0 M END > (S1612) S1612 > (S1612) 3-(2-chloro-6-fluorophenyl)propanoic acid > (S1612) 88740-77-6 > (S1612) AC; FL; HA; PP > (S1612) true $$$$ -ISIS- 11270914432D 12 12 0 0 0 0 0 0 0 0999 V2000 6.7417 -3.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 -2.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 -3.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9125 -3.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 -2.5667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 -4.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 -4.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -3.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -4.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 1 1 0 0 0 0 9 2 2 0 0 0 0 10 4 2 0 0 0 0 11 12 2 0 0 0 0 12 9 1 0 0 0 0 10 11 1 0 0 0 0 M END > (S1622) S1622 > (S1622) 3-(2-fluorophenyl)propanoic acid > (S1622) 1643-26-1 > (S1622) AC; FL; PP > (S1622) true $$$$ -ISIS- 11270914432D 12 12 0 0 0 0 0 0 0 0999 V2000 7.1542 -4.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5667 -3.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3250 -4.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -3.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 -3.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5667 -5.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -3.6625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9125 -3.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -4.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -4.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 3 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 5 2 0 0 0 0 12 5 1 0 0 0 0 9 4 2 0 0 0 0 M END > (S1623) S1623 > (S1623) 3-(4-fluorophenyl)propanoic acid > (S1623) 459-31-4 > (S1623) AC; FL; PP > (S1623) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 8.4917 -6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -6.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 -6.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7042 -5.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -7.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -7.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6917 -6.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 -6.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -6.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0667 -7.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -7.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 -7.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 -6.3542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1125 -6.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 2 1 0 0 0 0 4 1 2 0 0 0 0 5 15 1 0 0 0 0 6 16 2 0 0 0 0 7 3 2 0 0 0 0 8 3 1 0 0 0 0 9 1 1 0 0 0 0 10 13 1 0 0 0 0 11 18 1 0 0 0 0 12 1 1 0 0 0 0 13 8 2 0 0 0 0 14 7 1 0 0 0 0 15 11 2 0 0 0 0 16 11 1 0 0 0 0 17 10 1 0 0 0 0 18 9 1 0 0 0 0 2 5 2 0 0 0 0 14 10 2 0 0 0 0 M END > (S1636) S1636 > (S1636) 3-(4'-fluoro-1,1'-biphenyl-4-yl)propanoic acid > (S1636) 893641-10-6 > (S1636) AC; FL; PP > (S1636) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 3.0250 -3.5875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8500 -3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5667 -4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9792 -3.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 -2.7625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 -4.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1958 -3.5875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 -4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7417 -4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5042 -3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9792 -5.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0917 -4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0917 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 10 1 0 0 0 0 4 3 2 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 2 2 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 12 3 1 0 0 0 0 13 9 1 0 0 0 0 14 8 2 0 0 0 0 15 11 1 0 0 0 0 14 11 1 0 0 0 0 M END > (S1639) S1639 > (S1639) 3-[4-(trifluoromethyl)phenyl]propanoic acid > (S1639) 53473-36-2 > (S1639) AC; FL; PP > (S1639) true $$$$ -ISIS- 11270914432D 13 14 0 0 0 0 0 0 0 0999 V2000 1.4167 0.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2375 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 1.3333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 0.8500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -0.5917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 2.4625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5375 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1750 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 6 2 0 0 0 0 8 3 1 0 0 0 0 9 7 1 0 0 0 0 10 6 1 0 0 0 0 11 7 1 0 0 0 0 12 10 2 0 0 0 0 13 12 1 0 0 0 0 4 5 1 0 0 0 0 13 11 2 0 0 0 0 M END > (S1651) S1651 > (S1651) 5-(2-fluorophenyl)-1,2,4-thiadiazol-3-amine > (S1651) 1086385-78-5 > (S1651) AM; FL; HC > (S1651) true $$$$ -ISIS- 11270914432D 13 14 0 0 0 0 0 0 0 0999 V2000 2.0875 0.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 0.9875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 1.4708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -0.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9000 2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1292 2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2875 2.0958 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 6 1 0 0 0 0 9 6 2 0 0 0 0 10 11 2 0 0 0 0 11 9 1 0 0 0 0 12 8 2 0 0 0 0 13 10 1 0 0 0 0 5 4 1 0 0 0 0 12 10 1 0 0 0 0 M END > (S1653) S1653 > (S1653) 5-(4-fluorophenyl)-1,2,4-thiadiazol-3-amine > (S1653) 1086385-83-2 > (S1653) AM; FL; HC > (S1653) true $$$$ -ISIS- 11270914432D 13 14 0 0 0 0 0 0 0 0999 V2000 1.8917 0.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 1.2583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 0.6458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 -0.8292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 2.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 2.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 2.5625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 5 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 12 1 0 0 0 0 11 8 1 0 0 0 0 12 9 2 0 0 0 0 13 10 1 0 0 0 0 3 4 1 0 0 0 0 11 10 2 0 0 0 0 M END > (S1666) S1666 > (S1666) 5-(4-fluorophenyl)-1,3,4-oxadiazole-2-thiol > (S1666) 41421-13-0 > (S1666) FL; HC; SH > (S1666) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 2.3625 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9375 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5208 -1.5750 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.1792 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3458 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9750 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 -2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 -1.5667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1125 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 -0.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7583 -2.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -2.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -3.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -1.5042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 -4.3542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 10 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 4 2 0 0 0 0 8 2 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 2 2 0 0 0 0 12 5 2 0 0 0 0 13 8 1 0 0 0 0 14 8 1 0 0 0 0 15 17 2 0 0 0 0 16 4 1 0 0 0 0 17 6 1 0 0 0 0 18 15 1 0 0 0 0 19 5 1 0 0 0 0 7 15 1 0 0 0 0 9 3 1 0 0 0 0 M END > (S1681) S1681 > (S1681) 1-[4-(2,4-difluorobenzoyl)-1-piperidinyl]-1-ethanone > (S1681) 25519-77-1 > (S1681) AK; FL; HC; PD > (S1681) true $$$$ -ISIS- 11270914432D 9 9 0 0 0 0 0 0 0 0999 V2000 5.1125 -2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 -3.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 -3.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1125 -4.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 -1.6917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5417 -4.1750 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 -4.1750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 3 1 0 0 0 0 6 2 2 0 0 0 0 M END > (S1687) S1687 > (S1687) 3-fluoro-5-iodoaniline > (S1687) 660-49-1 > (S1687) AM; FL; HA > (S1687) true $$$$ -ISIS- 11270914432D 10 9 0 0 0 0 0 0 0 0999 V2000 5.1542 -5.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 -6.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -6.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 -6.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -6.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 -7.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 -4.8667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5917 -7.3542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 -7.3667 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6.2292 -4.9667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 3 1 0 0 0 0 2 6 2 0 0 0 0 M END > (S1696) S1696 > (S1696) 3-fluoro-5-iodoaniline hydrochloride > (S1696) 1182284-39-4 > (S1696) AM; FL > (S1696) true $$$$ -ISIS- 11270914432D 10 10 0 0 0 0 0 0 0 0999 V2000 3.9125 -0.7792 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 -1.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 0.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -2.4417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 9 1 0 0 0 0 8 3 1 0 0 0 0 9 4 2 0 0 0 0 10 7 1 0 0 0 0 8 7 2 0 0 0 0 M END > (S1701) S1701 > (S1701) 4-fluorophenylboronic acid > (S1701) 1765-93-1 > (S1701) FL; BA > (S1701) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 3.6917 -0.7792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.4042 -1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1167 -0.7792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1167 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 -1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -2.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9750 0.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 -1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 0.4625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 -2.0167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 9 2 2 0 0 0 0 10 4 2 0 0 0 0 11 8 2 0 0 0 0 12 6 1 0 0 0 0 13 11 1 0 0 0 0 14 8 1 0 0 0 0 15 11 1 0 0 0 0 16 14 2 0 0 0 0 17 16 1 0 0 0 0 3 6 1 0 0 0 0 15 17 2 0 0 0 0 M END > (S1706) S1706 > (S1706) 6-amino-3-(2-fluorobenzyl)-2,4(1H,3H)-pyrimidinedione > (S1706) 639780-60-2 > (S1706) AM; FL; HC > (S1706) true $$$$ -ISIS- 11270914432D 18 18 0 0 0 0 0 0 0 0999 V2000 7.2417 -1.7625 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.5375 -2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6625 -2.4750 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.8375 -1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9500 -1.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 -3.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5375 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8000 -1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8250 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 -4.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 -3.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 -4.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 -4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 -3.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 -4.6500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.7042 -2.5917 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 1 2 0 0 0 0 6 11 1 0 0 0 0 7 6 1 0 0 0 0 8 2 2 0 0 0 0 9 2 1 0 0 0 0 10 8 1 0 0 0 0 11 9 2 0 0 0 0 12 7 1 0 0 0 0 13 7 2 0 0 0 0 14 16 2 0 0 0 0 15 12 2 0 0 0 0 16 13 1 0 0 0 0 17 14 1 0 0 0 0 6 10 2 0 0 0 0 14 15 1 0 0 0 0 M CHG 2 3 -1 18 1 M END > (S1731) S1731 > (S1731) sodium 4'-fluoro[1,1'-biphenyl]-4-sulfonate > (S1731) 633314-20-2 > (S1731) FL; BP > (S1731) true $$$$ -ISIS- 11270914432D 14 14 0 0 0 0 0 0 0 0999 V2000 1.4375 -4.8792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0250 -5.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 -5.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 -5.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 -5.7042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -4.0875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 -6.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 -5.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 -6.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 -7.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 -4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 -6.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9500 -5.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 3 2 0 0 0 0 9 3 1 0 0 0 0 10 7 1 0 0 0 0 11 10 1 0 0 0 0 12 9 2 0 0 0 0 13 8 1 0 0 0 0 14 12 1 0 0 0 0 13 14 2 0 0 0 0 M END > (S1732) S1732 > (S1732) ethyl 2,2-difluoro-2-phenylacetate > (S1732) 2248-46-6 > (S1732) AC; FL > (S1732) true $$$$ -ISIS- 11270914432D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.1333 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -2.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1333 -3.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4375 -1.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 -4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 -2.3917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 -4.0500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 -2.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 -3.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 3 1 0 0 0 0 7 4 2 0 0 0 0 8 1 1 0 0 0 0 9 13 1 0 0 0 0 10 3 1 0 0 0 0 11 2 1 0 0 0 0 12 7 1 0 0 0 0 13 7 1 0 0 0 0 6 12 2 0 0 0 0 M END > (S1738) S1738 > (S1738) 3-(3-chloro-4-fluorophenyl)propanoic acid > (S1738) 881190-93-8 > (S1738) AC; FL; HA; PP > (S1738) true $$$$ -ISIS- 11270914432D 13 13 0 0 0 0 0 0 0 0999 V2000 5.8542 -4.2917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4167 -1.8167 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 5.1375 -3.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1375 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5042 -4.6667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9917 -5.1417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6625 -3.9792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1292 -1.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -1.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -3.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 5 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 1 1 0 0 0 0 9 2 1 0 0 0 0 10 2 1 0 0 0 0 11 3 2 0 0 0 0 12 13 2 0 0 0 0 13 11 1 0 0 0 0 4 12 1 0 0 0 0 M END > (S1739) S1739 > (S1739) 3-(trifluoromethyl)phenylboronic acid > (S1739) 1423-26-3 > (S1739) FL; BA > (S1739) true $$$$ -ISIS- 11270914432D 21 21 0 0 0 0 0 0 0 0999 V2000 7.6417 -1.8167 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.6542 -3.0792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9375 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -3.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0667 -2.5417 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0917 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3542 -1.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2292 -1.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8042 -3.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5042 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9375 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2167 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -2.7042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -2.2292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -3.3917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2292 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3000 -2.5625 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 3.3792 -4.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8042 -4.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 -4.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 6 1 0 0 0 0 5 1 1 0 0 0 0 6 9 2 0 0 0 0 7 1 2 0 0 0 0 8 1 2 0 0 0 0 9 10 1 0 0 0 0 10 16 1 0 0 0 0 11 3 2 0 0 0 0 12 3 1 0 0 0 0 13 2 1 0 0 0 0 14 2 1 0 0 0 0 15 2 1 0 0 0 0 16 12 2 0 0 0 0 17 11 1 0 0 0 0 19 21 1 0 0 0 0 20 9 1 0 0 0 0 21 20 2 0 0 0 0 10 17 2 0 0 0 0 4 19 2 0 0 0 0 M CHG 2 5 -1 18 1 M END > (S1740) S1740 > (S1740) sodium 3'-(trifluoromethyl)[1,1'-biphenyl]-4-sulfonate > (S1740) 1182284-43-0 > (S1740) FL; BP > (S1740) true $$$$ -ISIS- 11270914432D 13 13 0 0 0 0 0 0 0 0999 V2000 3.3167 -2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8917 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8875 -1.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -4.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -2.5042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 -2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -4.1625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6042 -2.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 3 1 0 0 0 0 7 4 2 0 0 0 0 8 1 1 0 0 0 0 9 13 1 0 0 0 0 10 3 1 0 0 0 0 11 2 1 0 0 0 0 12 7 1 0 0 0 0 13 7 1 0 0 0 0 6 12 2 0 0 0 0 M END > (S1742) S1742 > (S1742) 3-(4-chloro-3-fluorophenyl)propanoic acid > (S1742) 881189-65-7 > (S1742) AC; FL; HA; PP > (S1742) true $$$$ -ISIS- 11270914432D 16 16 0 0 0 0 0 0 0 0999 V2000 3.3167 -2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -2.5042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3167 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8917 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8875 -1.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 -2.1292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -1.6542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 -2.8167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -4.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 -2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -4.1625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6042 -2.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 12 1 0 0 0 0 6 5 2 0 0 0 0 7 2 1 0 0 0 0 8 2 1 0 0 0 0 9 2 1 0 0 0 0 10 3 1 0 0 0 0 11 4 2 0 0 0 0 12 16 1 0 0 0 0 13 3 1 0 0 0 0 14 5 1 0 0 0 0 15 11 1 0 0 0 0 16 11 1 0 0 0 0 10 15 2 0 0 0 0 M END > (S1743) S1743 > (S1743) 3-[4-chloro-3-(trifluoromethyl)phenyl]propanoic acid > (S1743) 900027-15-8 > (S1743) AC; FL; HA; PP > (S1743) true $$$$ -ISIS- 11270914432D 13 13 0 0 0 0 0 0 0 0999 V2000 3.3167 -2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8917 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8875 -1.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -4.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -2.5042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 -2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6042 -2.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -4.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 3 1 0 0 0 0 7 4 2 0 0 0 0 8 1 1 0 0 0 0 9 12 1 0 0 0 0 10 2 1 0 0 0 0 11 7 1 0 0 0 0 12 7 1 0 0 0 0 13 3 1 0 0 0 0 6 11 2 0 0 0 0 M END > (S1744) S1744 > (S1744) 3-(3-fluoro-4-methylphenyl)propanoic acid > (S1744) 881189-62-4 > (S1744) AC; FL; PP > (S1744) true $$$$ -ISIS- 11270914432D 13 13 0 0 0 0 0 0 0 0999 V2000 3.3167 -2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8917 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8875 -1.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -4.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 -2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -4.1625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6042 -2.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 3 1 0 0 0 0 7 4 2 0 0 0 0 8 12 1 0 0 0 0 9 3 1 0 0 0 0 10 2 1 0 0 0 0 11 7 1 0 0 0 0 12 7 1 0 0 0 0 13 1 1 0 0 0 0 6 11 2 0 0 0 0 M END > (S1745) S1745 > (S1745) 3-(4-fluoro-3-methylphenyl)propanoic acid > (S1745) 881189-64-6 > (S1745) AC; FL; PP > (S1745) true $$$$ -ISIS- 11270914432D 14 14 0 0 0 0 0 0 0 0999 V2000 3.3167 -2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 -0.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 -4.1667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9042 -1.6792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 -2.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4667 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 3 1 0 0 0 0 7 4 2 0 0 0 0 8 13 1 0 0 0 0 9 3 1 0 0 0 0 10 2 1 0 0 0 0 11 7 1 0 0 0 0 12 1 1 0 0 0 0 13 7 1 0 0 0 0 14 12 1 0 0 0 0 6 11 2 0 0 0 0 M END > (S1746) S1746 > (S1746) 3-(4-fluoro-3-methoxyphenyl)propanoic acid > (S1746) 864960-96-3 > (S1746) AC; FL; PP > (S1746) true $$$$ -ISIS- 11270914432D 14 14 0 0 0 0 0 0 0 0999 V2000 5.1292 -0.3000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.7042 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 0.5208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4167 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8500 -0.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1292 0.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7125 0.2875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 1.2750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 1.0708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 1.0708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 3 1 0 0 0 0 10 3 1 0 0 0 0 11 2 1 0 0 0 0 12 4 1 0 0 0 0 13 14 1 0 0 0 0 14 12 2 0 0 0 0 11 13 2 0 0 0 0 M END > (S1758) S1758 > (S1758) 2-(trifluoromethyl)benzenesulfonyl chloride > (S1758) 776-04-5 > (S1758) FL; SC > (S1758) true $$$$ -ISIS- 11270914432D 13 13 0 0 0 0 0 0 0 0999 V2000 5.2417 -5.0917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2417 -4.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -3.8500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 -3.8500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 -3.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9167 -5.6375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 -5.8417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 -5.6375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9500 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 7 2 0 0 0 0 4 2 1 0 0 0 0 5 2 2 0 0 0 0 6 3 1 0 0 0 0 7 5 1 0 0 0 0 8 4 2 0 0 0 0 9 6 2 0 0 0 0 10 1 1 0 0 0 0 11 1 1 0 0 0 0 12 1 1 0 0 0 0 13 6 1 0 0 0 0 8 3 1 0 0 0 0 M END > (S1762) S1762 > (S1762) 2-(trifluoromethyl)-5-pyrimidinecarboxylic acid > (S1762) 306960-77-0 > (S1762) AC; FL; HC; PM > (S1762) true $$$$ -ISIS- 11270914432D 16 16 0 0 0 0 0 0 0 0999 V2000 3.1125 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -0.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 0.1458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9667 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -0.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5417 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -0.2625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 0.9708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6875 -1.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -3.5667 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 11 1 0 0 0 0 6 2 1 0 0 0 0 7 5 2 0 0 0 0 8 2 1 0 0 0 0 9 1 1 0 0 0 0 10 15 1 0 0 0 0 11 8 1 0 0 0 0 12 4 1 0 0 0 0 13 4 1 0 0 0 0 14 5 1 0 0 0 0 15 9 2 0 0 0 0 16 10 1 0 0 0 0 6 10 2 0 0 0 0 M END > (S1763) S1763 > (S1763) 3-[5-bromo-2-(difluoromethoxy)phenyl]propanoic acid > (S1763) 1086386-07-3 > (S1763) AC; FL; HA; PP > (S1763) true $$$$ -ISIS- 11270914432D 18 18 0 0 0 0 0 0 0 0999 V2000 3.1125 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -0.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 -0.2792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9667 -1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -0.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5417 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 -1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -0.6917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 0.5458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 -2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6875 -1.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -4.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.6875 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4042 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 11 1 0 0 0 0 6 2 1 0 0 0 0 7 5 2 0 0 0 0 8 2 1 0 0 0 0 9 1 1 0 0 0 0 10 14 1 0 0 0 0 11 8 1 0 0 0 0 12 4 1 0 0 0 0 13 4 1 0 0 0 0 14 9 2 0 0 0 0 15 5 1 0 0 0 0 16 10 1 0 0 0 0 17 15 1 0 0 0 0 18 17 1 0 0 0 0 6 10 2 0 0 0 0 M END > (S1764) S1764 > (S1764) ethyl 3-[5-bromo-2-(difluoromethoxy)phenyl]propanoate > (S1764) 1057674-78-8 > (S1764) AC; FL; HA > (S1764) true $$$$ -ISIS- 11270914432D 13 13 0 0 0 0 0 0 0 0999 V2000 4.7500 -6.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -4.8167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -4.4042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7500 -6.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -6.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 -6.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -7.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 -4.8167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -3.5792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -6.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -8.1250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 5 2 0 0 0 0 10 4 1 0 0 0 0 11 4 1 0 0 0 0 12 9 1 0 0 0 0 13 9 1 0 0 0 0 7 12 2 0 0 0 0 M END > (S1765) S1765 > (S1765) 5-bromo-2-(difluoromethoxy)benzaldehyde > (S1765) 329269-64-9 > (S1765) AK; FL; HA > (S1765) true $$$$ -ISIS- 11270914432D 16 16 0 0 0 0 0 0 0 0999 V2000 0.1292 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 1.0458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 1.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2833 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 2.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2833 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5625 1.4833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8625 -1.4375 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -1.4375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 2 2 0 0 0 0 7 1 2 0 0 0 0 8 6 1 0 0 0 0 9 5 2 0 0 0 0 10 8 2 0 0 0 0 11 4 1 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 14 11 1 0 0 0 0 15 11 1 0 0 0 0 16 11 1 0 0 0 0 9 10 1 0 0 0 0 M END > (S1851) S1851 > (S1851) tert-butyl 3-fluoro-5-iodophenylcarbamate > (S1851) 1086386-79-9 > (S1851) FL; HA > (S1851) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 8.8292 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8250 -0.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -0.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1167 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4125 -2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5500 -1.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6917 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 -2.5542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4042 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1250 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1250 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4125 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -2.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7000 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 5 3 1 0 0 0 0 6 10 2 0 0 0 0 7 1 1 0 0 0 0 8 16 2 0 0 0 0 9 1 1 0 0 0 0 10 12 1 0 0 0 0 11 8 1 0 0 0 0 12 7 1 0 0 0 0 13 5 1 0 0 0 0 14 5 2 0 0 0 0 15 13 2 0 0 0 0 16 14 1 0 0 0 0 17 19 2 0 0 0 0 18 17 1 0 0 0 0 19 10 1 0 0 0 0 18 4 2 0 0 0 0 15 8 1 0 0 0 0 M END > (S1856) S1856 > (S1856) 3-[3-(4-fluorophenoxy)phenyl]propanoic acid > (S1856) 1096770-87-4 > (S1856) AC; FL; PP > (S1856) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 2.1792 -3.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 -2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 -2.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -1.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0917 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 -3.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6917 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5042 -0.4542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6417 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4500 -1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1292 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 -3.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 -2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 2 0 0 0 0 5 3 2 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 1 1 0 0 0 0 9 13 2 0 0 0 0 10 9 1 0 0 0 0 11 7 1 0 0 0 0 12 7 2 0 0 0 0 13 12 1 0 0 0 0 14 11 2 0 0 0 0 15 2 2 0 0 0 0 16 15 1 0 0 0 0 17 16 2 0 0 0 0 17 5 1 0 0 0 0 9 14 1 0 0 0 0 M END > (S1858) S1858 > (S1858) 3-(4-fluorophenoxy)benzoic acid > (S1858) 149634-49-1 > (S1858) AC; FL > (S1858) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 6.5667 -5.3500 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.8667 -9.0625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5792 -6.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5542 -4.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 -5.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5792 -8.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3917 -5.3625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -6.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2917 -6.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 -9.8875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 -8.6542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6667 -9.2750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5792 -7.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -7.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2917 -7.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 1 2 0 0 0 0 6 13 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 3 2 0 0 0 0 10 2 1 0 0 0 0 11 2 1 0 0 0 0 12 2 1 0 0 0 0 13 15 2 0 0 0 0 14 8 2 0 0 0 0 15 9 1 0 0 0 0 13 14 1 0 0 0 0 M END > (S1867) S1867 > (S1867) 4-(trifluoromethoxy)benzenesulfonyl chloride > (S1867) 94108-56-2 > (S1867) FL; SC > (S1867) true $$$$ -ISIS- 11270914432D 14 14 0 0 0 0 0 0 0 0999 V2000 5.5625 -2.1417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1292 -2.1417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 -2.9375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2792 -2.5500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5542 -1.3167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 -2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 -3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 -3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 -2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 -3.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5625 -3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 12 2 0 0 0 0 9 7 1 0 0 0 0 10 7 2 0 0 0 0 11 9 2 0 0 0 0 12 10 1 0 0 0 0 13 8 1 0 0 0 0 14 13 1 0 0 0 0 11 8 1 0 0 0 0 M END > (S1878) S1878 > (S1878) 4-methoxy-N-(2,2,2-trifluoroethyl)aniline > (S1878) 62158-95-6 > (S1878) AM; FL > (S1878) true $$$$ -ISIS- 11270914432D 14 14 0 0 0 0 0 0 0 0999 V2000 7.7542 -6.3042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0417 -6.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -6.3042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 -6.7292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0417 -7.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9750 -7.1000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4750 -6.7125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7542 -5.4792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6167 -6.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -6.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -6.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -5.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -5.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -5.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 10 1 0 0 0 0 5 2 2 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 1 1 0 0 0 0 9 3 1 0 0 0 0 10 9 1 0 0 0 0 11 4 2 0 0 0 0 12 10 2 0 0 0 0 13 14 2 0 0 0 0 14 12 1 0 0 0 0 13 11 1 0 0 0 0 M END > (S1881) S1881 > (S1881) 2,2,2-trifluoro-N-(2-pyridinylmethyl)acetamide > (S1881) 401575-24-4 > (S1881) FL; HC > (S1881) true $$$$ -ISIS- 11270914432D 13 13 0 0 0 0 0 0 0 0999 V2000 7.4000 -5.6792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6875 -6.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -5.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6875 -6.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5417 -7.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3917 -4.8542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6167 -6.4792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1167 -6.0917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -6.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -6.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -6.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5417 -5.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -6.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 2 2 0 0 0 0 5 10 2 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 1 1 0 0 0 0 9 3 1 0 0 0 0 10 9 1 0 0 0 0 11 13 2 0 0 0 0 12 9 2 0 0 0 0 13 12 1 0 0 0 0 5 11 1 0 0 0 0 M END > (S1882) S1882 > (S1882) 2,2,2-trifluoro-N-(3-pyridinyl)acetamide > (S1882) 14815-19-1 > (S1882) FL; HC > (S1882) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 8.1167 -5.6792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.4042 -6.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6875 -5.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4042 -6.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8292 -6.0917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1125 -4.8542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3292 -6.4792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -6.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5417 -6.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -5.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -6.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5417 -6.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -7.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -7.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 -6.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 2 2 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 13 1 0 0 0 0 10 8 2 0 0 0 0 11 8 1 0 0 0 0 12 10 1 0 0 0 0 13 11 2 0 0 0 0 14 9 1 0 0 0 0 15 14 1 0 0 0 0 9 12 2 0 0 0 0 M END > (S1883) S1883 > (S1883) 2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide > (S1883) 332-34-3 > (S1883) FL > (S1883) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 4.1917 -6.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -6.3125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9042 -6.3125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3292 -5.4875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.1917 -7.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6167 -6.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -5.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7625 -6.7250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 -5.4875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 -7.1042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0417 -5.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -6.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6167 -5.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7542 -5.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7542 -6.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4667 -5.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1792 -5.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4667 -6.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1792 -6.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 13 1 0 0 0 0 5 1 2 0 0 0 0 6 3 1 0 0 0 0 7 3 1 0 0 0 0 8 2 1 0 0 0 0 9 2 1 0 0 0 0 10 2 1 0 0 0 0 11 4 1 0 0 0 0 12 6 1 0 0 0 0 13 7 1 0 0 0 0 14 11 1 0 0 0 0 15 14 2 0 0 0 0 16 14 1 0 0 0 0 17 16 2 0 0 0 0 18 15 1 0 0 0 0 19 17 1 0 0 0 0 4 12 1 0 0 0 0 19 18 2 0 0 0 0 M END > (S1887) S1887 > (S1887) 1-(4-benzyl-1-piperazinyl)-2,2,2-trifluoro-1-ethanone > (S1887) 2803-00-1 > (S1887) FL; HC; PZ > (S1887) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 5.6250 -5.8542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.9375 -4.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 -5.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 -5.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -4.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 -6.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1750 -6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -4.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1750 -7.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 -7.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -3.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -7.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7667 -5.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7375 -7.8167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 -5.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 -8.5042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3167 -3.8292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9375 -4.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 6 2 0 0 0 0 8 2 1 0 0 0 0 9 7 1 0 0 0 0 10 13 1 0 0 0 0 11 6 1 0 0 0 0 12 8 2 0 0 0 0 13 11 2 0 0 0 0 14 3 1 0 0 0 0 15 9 1 0 0 0 0 16 4 1 0 0 0 0 17 10 1 0 0 0 0 18 19 1 0 0 0 0 19 8 1 0 0 0 0 2 5 1 0 0 0 0 10 9 2 0 0 0 0 M END > (S1889) S1889 > (S1889) 2-chloro-1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1-ethanone > (S1889) 315710-83-9 > (S1889) FL; HA; HC; PY > (S1889) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 5.6250 -5.8542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.9375 -4.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 -5.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 -5.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -4.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 -6.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -4.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1750 -6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -3.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1750 -7.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7667 -5.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 -5.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7375 -7.8167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3167 -3.8292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9375 -4.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -7.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 -7.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 7 2 0 0 0 0 10 8 1 0 0 0 0 11 3 1 0 0 0 0 12 4 1 0 0 0 0 13 6 1 0 0 0 0 14 10 1 0 0 0 0 15 16 1 0 0 0 0 16 7 1 0 0 0 0 17 13 2 0 0 0 0 18 17 1 0 0 0 0 2 5 1 0 0 0 0 18 10 2 0 0 0 0 M END > (S1890) S1890 > (S1890) 2-chloro-1-[1-(3-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1-ethanone > (S1890) 315710-85-1 > (S1890) FL; HA; HC; PY > (S1890) true $$$$ -ISIS- 11270914432D 12 12 0 0 0 0 0 0 0 0999 V2000 5.6042 -6.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -5.7542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0292 -6.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -5.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0292 -6.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -4.9292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7417 -5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 -4.9292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -6.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -7.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 2 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 1 1 0 0 0 0 10 4 1 0 0 0 0 11 9 2 0 0 0 0 12 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > (S1947) S1947 > (S1947) 2-amino-2-(2-fluorophenyl)acetic acid > (S1947) 84145-28-8 > (S1947) AC; AM; FL; PG > (S1947) true $$$$ -ISIS- 11270914432D 12 12 0 0 0 0 0 0 0 0999 V2000 7.0292 -6.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -6.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -5.7542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8875 -5.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0292 -6.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -4.9292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -6.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7417 -5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 -5.7625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -7.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 1 2 0 0 0 0 6 3 1 0 0 0 0 7 4 1 0 0 0 0 8 1 1 0 0 0 0 9 7 1 0 0 0 0 10 2 1 0 0 0 0 11 10 2 0 0 0 0 12 11 1 0 0 0 0 7 12 2 0 0 0 0 M END > (S1950) S1950 > (S1950) 2-amino-2-(3-fluorophenyl)acetic acid > (S1950) 7292-74-2 > (S1950) AC; AM; FL; PG > (S1950) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 5.6167 -5.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4750 -8.4292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3292 -6.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4750 -7.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6167 -5.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -7.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0417 -5.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7542 -7.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1917 -8.8375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7625 -8.8417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0417 -7.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7542 -6.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -6.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -4.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 -5.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 -5.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 8 1 0 0 0 0 5 1 2 0 0 0 0 6 3 2 0 0 0 0 7 3 1 0 0 0 0 8 12 1 0 0 0 0 9 2 1 0 0 0 0 10 2 1 0 0 0 0 11 6 1 0 0 0 0 12 7 2 0 0 0 0 13 1 1 0 0 0 0 14 5 1 0 0 0 0 15 13 1 0 0 0 0 16 15 1 0 0 0 0 14 16 1 0 0 0 0 11 8 2 0 0 0 0 M END > (S1956) S1956 > (S1956) 1-(1-cyclohexen-1-yl)-4-(difluoromethoxy)benzene > (S1956) 1182284-27-0 > (S1956) FL > (S1956) 4-(1-cyclohexen-1-yl)phenyl difluoromethyl ether > (S1956) true $$$$ -ISIS- 11270914432D 21 23 0 0 0 0 0 0 0 0999 V2000 6.8625 -6.1167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.4125 -5.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0792 -5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0792 -5.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 -4.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -4.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -6.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9375 -4.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9375 -3.7917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.2250 -5.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 -6.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 -3.3792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 -3.3875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0792 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6292 -7.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9292 -8.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4042 -8.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 7 12 2 0 0 0 0 8 3 2 0 0 0 0 9 7 1 0 0 0 0 10 9 1 0 0 0 0 11 2 2 0 0 0 0 12 8 1 0 0 0 0 13 1 1 0 0 0 0 14 10 1 0 0 0 0 15 10 1 0 0 0 0 16 5 1 0 0 0 0 17 6 2 0 0 0 0 18 16 2 0 0 0 0 19 13 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 5 4 2 0 0 0 0 7 6 1 0 0 0 0 17 18 1 0 0 0 0 M END > (S1957) S1957 > (S1957) 1-butyl-6-(difluoromethoxy)benzo[cd]indol-2(1H)-one > (S1957) 1182284-26-9 > (S1957) AK; FL; HC; DY > (S1957) true $$$$ -ISIS- 11270914432D 14 15 0 0 0 0 0 0 0 0999 V2000 5.6292 -6.1917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.6292 -6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 -5.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 -5.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -5.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9417 -5.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 -7.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 -7.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7417 -8.1542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -7.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7667 -5.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 -6.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -7.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6292 -8.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 3 2 0 0 0 0 6 4 2 0 0 0 0 7 2 2 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 2 1 0 0 0 0 11 4 1 0 0 0 0 12 3 1 0 0 0 0 13 10 2 0 0 0 0 14 13 1 0 0 0 0 5 6 1 0 0 0 0 8 14 2 0 0 0 0 M END > (S1958) S1958 > (S1958) 1-(3-fluorophenyl)-2,5-dimethyl-1H-pyrrole > (S1958) 146135-21-9 > (S1958) FL; HC; PY > (S1958) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 5.6292 -5.8542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.6292 -6.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 -5.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 -5.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 -6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9417 -4.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -4.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 -7.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6292 -7.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -7.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7417 -7.8167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6292 -8.5042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 -5.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7667 -5.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 4 2 0 0 0 0 7 3 2 0 0 0 0 8 5 1 0 0 0 0 9 11 1 0 0 0 0 10 2 1 0 0 0 0 11 10 2 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 14 3 1 0 0 0 0 15 4 1 0 0 0 0 7 6 1 0 0 0 0 8 9 2 0 0 0 0 M END > (S1959) S1959 > (S1959) 1-(3-chloro-4-fluorophenyl)-2,5-dimethyl-1H-pyrrole > (S1959) 1692-00-8 > (S1959) FL; HC; PY > (S1959) true $$$$ -ISIS- 11270914432D 13 14 0 0 0 0 0 0 0 0999 V2000 6.8375 -5.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -5.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3250 -6.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8375 -6.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -6.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0917 -4.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -5.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5417 -4.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -6.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -5.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -6.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -5.3292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9000 -4.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 2 2 0 0 0 0 8 6 2 0 0 0 0 9 5 2 0 0 0 0 10 7 1 0 0 0 0 11 10 2 0 0 0 0 12 10 1 0 0 0 0 13 6 1 0 0 0 0 5 4 1 0 0 0 0 9 11 1 0 0 0 0 M END > (S2098) S2098 > (S2098) 1-(5-fluoro-1-benzothien-3-yl)ethanone > (S2098) 187658-19-1 > (S2098) AK; FL; HC; BT > (S2098) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 6.6917 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2042 -6.1667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2042 -4.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 -5.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 -5.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5167 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 -4.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9292 -4.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 -6.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -5.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9292 -6.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -5.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 -4.6792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5167 -6.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9292 -7.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 4 2 0 0 0 0 8 6 2 0 0 0 0 9 5 2 0 0 0 0 10 7 1 0 0 0 0 11 6 1 0 0 0 0 12 9 1 0 0 0 0 13 10 1 0 0 0 0 14 11 1 0 0 0 0 15 14 1 0 0 0 0 4 5 1 0 0 0 0 10 12 2 0 0 0 0 M END > (S2104) S2104 > (S2104) ethyl 5-fluoro-1-benzothiophene-2-carboxylate > (S2104) 154630-32-7 > (S2104) AC; FL; HC; BT > (S2104) true $$$$ -ISIS- 11270914432D 13 14 0 0 0 0 0 0 0 0999 V2000 6.6917 -6.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2042 -6.8167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2042 -5.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 -6.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5167 -6.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9292 -5.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 -6.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -5.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9292 -6.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -6.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 -5.3250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 4 2 0 0 0 0 8 6 2 0 0 0 0 9 5 2 0 0 0 0 10 7 1 0 0 0 0 11 6 1 0 0 0 0 12 9 1 0 0 0 0 13 10 1 0 0 0 0 4 5 1 0 0 0 0 10 12 2 0 0 0 0 M END > (S2105) S2105 > (S2105) 5-fluoro-1-benzothiophene-2-carboxylic acid > (S2105) 70060-13-8 > (S2105) AC; FL; HC; BT > (S2105) true $$$$