-ISIS- 11270914432D 14 15 0 0 0 0 0 0 0 0999 V2000 2.9500 0.6583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 -0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 1.4833 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6667 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 2.2958 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.1875 1.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 2.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 -0.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 8 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 5 2 0 0 0 0 8 7 1 0 0 0 0 9 6 2 0 0 0 0 10 4 1 0 0 0 0 11 4 2 0 0 0 0 12 2 2 0 0 0 0 13 3 2 0 0 0 0 14 9 1 0 0 0 0 5 6 1 0 0 0 0 8 14 2 0 0 0 0 M CHG 2 4 1 10 -1 M END > (S0226) S0226 > (S0226) 5-Nitro-1H-isoindole-1,3(2H)-dione > (S0226) 89-40-7 > (S0226) 194.5-195 œC (ref. 1) > (S0226) AC; DY; NT > (S0226) 5-Nitroisoindole-1,3-dione; Phthalimide, 4-nitro- (6CI, 7CI, 8CI); 4-Nitrophthalimide; 5-Nitrophthalimide > (S0226) true $$$$ -ISIS- 11270914432D 13 13 0 0 0 0 0 0 0 0999 V2000 0.3417 -0.3875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0542 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 0.0458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 2.5250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 -0.7875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0542 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -0.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 4 3 0 0 0 0 6 7 3 0 0 0 0 7 9 1 0 0 0 0 8 1 1 0 0 0 0 9 2 1 0 0 0 0 10 1 2 0 0 0 0 11 3 1 0 0 0 0 12 11 2 0 0 0 0 13 12 1 0 0 0 0 9 13 2 0 0 0 0 M CHG 2 1 1 8 -1 M END > (S0227) S0227 > (S0227) 3-Nitrophthalonitrile > (S0227) 51762-67-5 > (S0227) AC; DY; NT > (S0227) 2,3-Dicyanonitrobenzene; 1,2-Dicyano-3-nitrobenzene; 3-Nitrophthalonitrile > (S0227) true $$$$ -ISIS- 11270914432D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.3625 0.2333 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3417 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -0.1750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 2.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 0.6458 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7875 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 -0.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 6 3 0 0 0 0 4 7 3 0 0 0 0 5 8 2 0 0 0 0 6 5 1 0 0 0 0 7 10 1 0 0 0 0 8 2 1 0 0 0 0 9 1 1 0 0 0 0 10 13 2 0 0 0 0 11 1 2 0 0 0 0 12 2 2 0 0 0 0 13 12 1 0 0 0 0 5 10 1 0 0 0 0 M CHG 2 1 1 9 -1 M END > (S0228) S0228 > (S0228) 4-Nitrophthalonitrile > (S0228) 31643-49-9 > (S0228) 141 > (S0228) AC; NT > (S0228) 3,4-Dicyanonitrobenzene; 1,2-Dicyano-4-nitrobenzene; Phthalonitrile, 4-nitro- (6CI, 8CI); 4-Nitro-1,2-benzenedicarbonitrile; 4-Nitro-1,2-dicyanobenzene; 4-Nitro-o-benzenedinitrile; 4-Nitrophthalonitrile > (S0228) true $$$$ -ISIS- 11270914432D 23 26 0 0 0 0 0 0 0 0999 V2000 6.8042 -2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8042 -3.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3750 -3.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 -4.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 -2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -3.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5250 -2.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2375 -4.2250 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.6625 -2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5167 -4.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5292 -1.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2375 -2.9917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 -2.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -5.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 -2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9542 -2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6667 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 7 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 1 2 0 0 0 0 7 6 1 0 0 0 0 8 9 2 0 0 0 0 9 12 1 0 0 0 0 10 1 1 0 0 0 0 11 8 1 0 0 0 0 12 7 2 0 0 0 0 13 2 2 0 0 0 0 14 10 2 0 0 0 0 15 4 1 0 0 0 0 16 10 1 0 0 0 0 17 9 1 0 0 0 0 18 11 1 0 0 0 0 19 21 1 0 0 0 0 20 15 1 0 0 0 0 21 17 1 0 0 0 0 22 16 1 0 0 0 0 23 22 1 0 0 0 0 5 3 1 0 0 0 0 8 4 1 0 0 0 0 18 20 1 0 0 0 0 11 19 1 0 0 0 0 M END > (S0245) S0245 > (S0245) Ethyl 11-oxo-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylate > (S0245) 55804-66-5 > (S0245) 436.0 > (S0245) AC; HC; DY > (S0245) Coumarin 314; C 314; 1H,5H,11H-[1]Benzopyrano[6,7,8-ij]quinolizine-10-carboxylic acid, 2,3,6,7-tetrahydro-11-oxo-, ethyl ester (9CI); Coumarin 504 > (S0245) true $$$$ -ISIS- 11270914432D 21 24 0 0 0 0 0 0 0 0999 V2000 7.1667 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1667 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7375 -3.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4542 -4.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4542 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8792 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -4.0250 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.0250 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8792 -4.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8667 -1.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 -4.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6000 -2.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -4.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 -5.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 7 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 1 2 0 0 0 0 7 6 1 0 0 0 0 8 9 2 0 0 0 0 9 12 1 0 0 0 0 10 1 1 0 0 0 0 11 8 1 0 0 0 0 12 7 2 0 0 0 0 13 2 2 0 0 0 0 14 10 2 0 0 0 0 15 4 1 0 0 0 0 16 10 1 0 0 0 0 17 9 1 0 0 0 0 18 21 1 0 0 0 0 19 11 1 0 0 0 0 20 15 1 0 0 0 0 21 17 1 0 0 0 0 5 3 1 0 0 0 0 8 4 1 0 0 0 0 19 20 1 0 0 0 0 11 18 1 0 0 0 0 M END > (S0255) S0255 > (S0255) 11-Oxo-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylic acid > (S0255) 55804-65-4 > (S0255) 443.0 > (S0255) AC; HC; DY > (S0255) Coumarin 519; Coumarin 343 > (S0255) true $$$$ -ISIS- 11270914432D 17 19 0 0 0 0 0 0 0 0999 V2000 1.0417 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -0.5792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 2.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 2.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 2 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 3 1 0 0 0 0 8 5 2 0 0 0 0 9 5 1 0 0 0 0 10 4 1 0 0 0 0 11 3 2 0 0 0 0 12 7 2 0 0 0 0 13 6 1 0 0 0 0 14 11 1 0 0 0 0 15 10 2 0 0 0 0 16 15 1 0 0 0 0 17 14 2 0 0 0 0 2 7 1 0 0 0 0 16 13 2 0 0 0 0 17 12 1 0 0 0 0 M END > (S0272) S0272 > (S0272) 9-Acridinecarboxylic acid > (S0272) 5336-90-3 > (S0272) AC; HC > (S0272) 9-Acridinecarboxylic acid > (S0272) true $$$$ -ISIS- 11270914432D 14 14 0 0 0 0 0 0 0 0999 V2000 3.0042 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 2.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 2.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 0.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8625 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2875 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2875 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9958 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9958 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 5 1 0 0 0 0 11 5 2 0 0 0 0 12 10 2 0 0 0 0 13 11 1 0 0 0 0 14 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > (S0273) S0273 > (S0273) 5-Oxo-5-phenylpentanoic acid > (S0273) 1501-05-9 > (S0273) AC; AK > (S0273) 4-Benzoylbutyric acid > (S0273) true $$$$ -ISIS- 11270914432D 13 13 0 0 0 0 0 0 0 0999 V2000 1.7292 -0.2167 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.0042 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2875 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2875 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 -0.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 0.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -0.6375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 2.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 2.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2875 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 2 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 1 1 0 0 0 0 9 3 2 0 0 0 0 10 3 1 0 0 0 0 11 2 2 0 0 0 0 12 13 2 0 0 0 0 13 11 1 0 0 0 0 12 4 1 0 0 0 0 M END > (S0284) S0284 > (S0284) 3-(Chlorosulfonyl)benzoic acid > (S0284) 4025-64-3 > (S0284) AC; SC > (S0284) Benzoic acid, 3-(chlorosulfonyl)- > (S0284) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 3.5500 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 -1.8542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 0.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 -1.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 0.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 0.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 14 1 0 0 0 0 14 11 2 0 0 0 0 15 10 1 0 0 0 0 16 13 1 0 0 0 0 17 12 1 0 0 0 0 18 16 1 0 0 0 0 19 17 1 0 0 0 0 4 5 1 0 0 0 0 13 15 2 0 0 0 0 M END > (S0305) S0305 > (S0305) Ethyl 2-amino-4-(4-methoxyphenyl)-3-thiophenecarboxylate > (S0305) 15854-11-2 > (S0305) AC; AM; HC > (S0305) 3-Thiophenecarboxylic acid, 2-amino-4-(4-methoxyphenyl)-, ethyl ester > (S0305) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 3.2292 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -2.1875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 0.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -1.3875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 0.1958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1375 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 11 2 0 0 0 0 14 10 1 0 0 0 0 15 13 1 0 0 0 0 16 12 1 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 4 5 1 0 0 0 0 15 14 2 0 0 0 0 M END > (S0306) S0306 > (S0306) Ethyl 2-amino-4-(4-methylphenyl)-3-thiophenecarboxylate > (S0306) 15854-08-7 > (S0306) AC; AM; HC > (S0306) 3-Thiophenecarboxylic acid, 2-amino-4-(4-methylphenyl)-, ethyl ester > (S0306) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 2.2500 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 -0.5917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 0.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 2.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 1.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 2.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0583 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 2 1 0 0 0 0 9 6 2 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 5 1 0 0 0 0 14 16 1 0 0 0 0 15 10 1 0 0 0 0 16 11 2 0 0 0 0 17 14 1 0 0 0 0 18 12 1 0 0 0 0 19 17 1 0 0 0 0 20 18 1 0 0 0 0 5 4 1 0 0 0 0 14 15 2 0 0 0 0 M END > (S0307) S0307 > (S0307) Ethyl 2-amino-4-(4-methoxyphenyl)-5-methyl-3-thiophenecarboxylate > (S0307) 350989-93-4 > (S0307) AC; AM; HC > (S0307) 3-Thiophenecarboxylic acid, 2-amino-4-(4-methoxyphenyl)-5-methyl-, ethyl ester > (S0307) true $$$$ -ISIS- 11270914432D 22 23 0 0 0 0 0 0 0 0999 V2000 3.3667 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -2.1875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -1.3875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 0.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -1.9542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 0.1958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 -3.4667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2792 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 8 2 0 0 0 0 12 9 2 0 0 0 0 13 9 1 0 0 0 0 14 7 1 0 0 0 0 15 13 2 0 0 0 0 16 12 1 0 0 0 0 17 15 1 0 0 0 0 18 19 1 0 0 0 0 19 8 1 0 0 0 0 20 14 1 0 0 0 0 21 17 1 0 0 0 0 22 20 1 0 0 0 0 5 4 1 0 0 0 0 17 16 2 0 0 0 0 M END > (S0308) S0308 > (S0308) Ethyl 2-[(2-chloroacetyl)amino]-4-(4-methylphenyl)-3-thiophenecarboxylate > (S0308) 138098-81-4 > (S0308) AC; AM; HA; HC > (S0308) 3-Thiophenecarboxylic acid, 2-[(2-chloroacetyl)amino]-4-(4-methylphenyl)-, ethyl ester > (S0308) true $$$$ -ISIS- 11270914432D 17 17 0 0 0 0 0 0 0 0999 V2000 1.2667 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 -0.1750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8375 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 -0.8417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 1.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 0.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 0.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0083 1.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7958 1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9708 2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 2 1 0 0 0 0 9 6 2 0 0 0 0 10 7 2 0 0 0 0 11 3 1 0 0 0 0 12 6 1 0 0 0 0 13 7 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 5 4 1 0 0 0 0 M END > (S0313) S0313 > (S0313) Diethyl 5-amino-3-methyl-2,4-thiophenedicarboxylate > (S0313) 4815-30-9 > (S0313) AC; AM; HC > (S0313) 2,4-Thiophenedicarboxylic acid, 5-amino-3-methyl-, diethyl ester > (S0313) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 3.5375 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -2.7042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0500 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -0.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -2.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 -0.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 1.3125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2000 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 14 1 0 0 0 0 14 11 2 0 0 0 0 15 10 1 0 0 0 0 16 13 1 0 0 0 0 17 12 1 0 0 0 0 18 17 1 0 0 0 0 5 4 1 0 0 0 0 13 15 2 0 0 0 0 M END > (S0315) S0315 > (S0315) Ethyl 2-amino-4-(4-chlorophenyl)-3-thiophenecarboxylate > (S0315) 65234-09-5 > (S0315) AC; AM; HA; HC > (S0315) 3-Thiophenecarboxylic acid, 2-amino-4-(4-chlorophenyl)-, ethyl ester > (S0315) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 3.4375 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -2.3542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 -2.1292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 -0.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 0.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4292 -3.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -0.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 -4.3000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -3.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 3 2 0 0 0 0 7 2 1 0 0 0 0 8 4 1 0 0 0 0 9 1 1 0 0 0 0 10 4 2 0 0 0 0 11 8 1 0 0 0 0 12 7 1 0 0 0 0 13 10 1 0 0 0 0 14 9 2 0 0 0 0 15 12 2 0 0 0 0 16 9 1 0 0 0 0 17 18 1 0 0 0 0 18 12 1 0 0 0 0 19 11 1 0 0 0 0 20 16 1 0 0 0 0 21 20 1 0 0 0 0 5 6 1 0 0 0 0 11 13 2 0 0 0 0 M END > (S0316) S0316 > (S0316) Ethyl 2-[(2-chloroacetyl)amino]-4-(5-methyl-2-furyl)-3-thiophenecarboxylate > (S0316) none > (S0316) AC; AM; HA; HC; FU > (S0316) 3-Thiophenecarboxylic acid, 2-[(2-chloroacetyl)amino]-4-(5-methyl-2-furanyl)-, ethyl ester > (S0316) true $$$$ -ISIS- 11270914432D 13 14 0 0 0 0 0 0 0 0999 V2000 2.8042 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 -1.8000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -2.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 0.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -1.3167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 10 1 0 0 0 0 13 12 1 0 0 0 0 3 5 1 0 0 0 0 13 11 1 0 0 0 0 M END > (S0318) S0318 > (S0318) 2-Amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide > (S0318) 4815-28-5 > (S0318) AC; AM; HC > (S0318) 1-Benzothiophene-3-carboxamide, 2-amino-4,5,6,7-tetrahydro- > (S0318) true $$$$ -ISIS- 11270914432D 9 9 0 0 0 0 0 0 0 0999 V2000 0.7417 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 0.3458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 2.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 0.8333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 5 2 0 0 0 0 7 2 2 0 0 0 0 8 2 1 0 0 0 0 9 3 1 0 0 0 0 4 6 1 0 0 0 0 M END > (S0320) S0320 > (S0320) 2-Methyl-3-thiophenecarboxamide > (S0320) 189329-96-2 > (S0320) AC; HC > (S0320) 3-Thiophenecarboxamide, 2-methyl- > (S0320) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 0.8042 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1292 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 0.7333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 3.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 -0.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 2.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9458 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3125 -1.4375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6083 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 8 2 0 0 0 0 11 7 1 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 15 1 0 0 0 0 15 8 1 0 0 0 0 16 13 1 0 0 0 0 17 11 1 0 0 0 0 18 17 1 0 0 0 0 5 4 2 0 0 0 0 16 12 1 0 0 0 0 M END > (S0326) S0326 > (S0326) Ethyl 2-[(2-chloroacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate > (S0326) 203385-15-3 > (S0326) AC; AM; HA; HC > (S0326) 4H-Cyclopenta[b]thiophene-3-carboxylic acid, 2-[(2-chloroacetyl)amino]-5,6-dihydro-, ethyl ester > (S0326) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 1.0542 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2625 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2625 0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -0.2292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3125 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 0.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 2.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 2.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 0.0250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3750 2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8750 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 3.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 2 1 0 0 0 0 10 6 2 0 0 0 0 11 6 1 0 0 0 0 12 7 1 0 0 0 0 13 12 1 0 0 0 0 14 11 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 5 4 1 0 0 0 0 13 8 1 0 0 0 0 M END > (S0331) S0331 > (S0331) Ethyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate > (S0331) 76981-71-0 > (S0331) AC; AM; HC > (S0331) 1-Benzothiophene-3-carboxylic acid, 2-amino-4,5,6,7-tetrahydro-6-methyl-, ethyl ester > (S0331) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 1.0292 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 -1.1917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 -1.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 1.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -0.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 3.2750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 2 1 0 0 0 0 9 6 2 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 16 1 0 0 0 0 14 5 1 0 0 0 0 15 10 1 0 0 0 0 16 11 2 0 0 0 0 17 13 1 0 0 0 0 18 12 1 0 0 0 0 19 18 1 0 0 0 0 4 5 1 0 0 0 0 15 13 2 0 0 0 0 M END > (S0335) S0335 > (S0335) Ethyl 2-amino-4-(4-chlorophenyl)-5-methyl-3-thiophenecarboxylate > (S0335) 350989-77-4 > (S0335) AC; AM; HA; HC > (S0335) 3-Thiophenecarboxylic acid, 2-amino-4-(4-chlorophenyl)-5-methyl-, ethyl ester > (S0335) true $$$$ -ISIS- 11270914432D 11 12 0 0 0 0 0 0 0 0999 V2000 2.6042 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 -0.5042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 2.0833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6500 -0.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 1 1 0 0 0 0 7 6 3 0 0 0 0 8 2 1 0 0 0 0 9 3 1 0 0 0 0 10 5 1 0 0 0 0 11 9 1 0 0 0 0 4 5 1 0 0 0 0 10 11 1 0 0 0 0 M END > (S0338) S0338 > (S0338) 2-Amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile > (S0338) 70291-62-2 > (S0338) AC; AM; HC > (S0338) 4H-Cyclopenta[b]thiophene-3-carbonitrile, 2-amino-5,6-dihydro- > (S0338) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 2.9042 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 -3.1292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -3.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -2.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -2.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -0.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5667 -3.5542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 1.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9125 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9125 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 8 2 0 0 0 0 12 9 2 0 0 0 0 13 9 1 0 0 0 0 14 7 1 0 0 0 0 15 16 1 0 0 0 0 16 13 2 0 0 0 0 17 12 1 0 0 0 0 18 19 1 0 0 0 0 19 8 1 0 0 0 0 20 15 1 0 0 0 0 21 14 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 4 5 1 0 0 0 0 17 15 2 0 0 0 0 M END > (S0339) S0339 > (S0339) Ethyl 2-[(2-chloroacetyl)amino]-4-(4-methoxyphenyl)-3-thiophenecarboxylate > (S0339) 356568-71-3 > (S0339) AC; AM; HA; HC > (S0339) 3-Thiophenecarboxylic acid, 2-[(2-chloroacetyl)amino]-4-(4-methoxyphenyl)-, ethyl ester > (S0339) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 2.1750 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -0.2042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 0.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 2.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 0.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 2.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9833 2.4208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 2.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 3.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 8 2 0 0 0 0 12 9 2 0 0 0 0 13 9 1 0 0 0 0 14 7 1 0 0 0 0 15 18 1 0 0 0 0 16 5 1 0 0 0 0 17 12 1 0 0 0 0 18 13 2 0 0 0 0 19 15 1 0 0 0 0 20 21 1 0 0 0 0 21 8 1 0 0 0 0 22 14 1 0 0 0 0 23 22 1 0 0 0 0 5 3 2 0 0 0 0 17 15 2 0 0 0 0 M END > (S0340) S0340 > (S0340) Ethyl 2-[(2-chloroacetyl)amino]-4-(4-chlorophenyl)-5-methyl-3-thiophenecarboxylate > (S0340) none > (S0340) AC; AM; HA; HC > (S0340) 3-Thiophenecarboxylic acid, 2-[(2-chloroacetyl)amino]-4-(4-chlorophenyl)-5-methyl-, ethyl ester > (S0340) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 2.8167 1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 0.2000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 0.8708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 2.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 2.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1375 3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 9 1 0 0 0 0 13 10 1 0 0 0 0 14 13 1 0 0 0 0 15 12 1 0 0 0 0 3 5 1 0 0 0 0 14 11 1 0 0 0 0 M END > (S0341) S0341 > (S0341) Ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate > (S0341) 4506-71-2 > (S0341) AC; AM; HC > (S0341) 1-Benzothiophene-3-carboxylic acid, 2-amino-4,5,6,7-tetrahydro-, ethyl ester > (S0341) true $$$$ -ISIS- 11270914432D 24 25 0 0 0 0 0 0 0 0999 V2000 2.1417 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 0.1708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.9708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 2.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8042 0.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 2.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -1.8667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 2.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 3.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1833 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 3.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 8 1 0 0 0 0 12 8 2 0 0 0 0 13 9 1 0 0 0 0 14 9 2 0 0 0 0 15 7 1 0 0 0 0 16 17 2 0 0 0 0 17 14 1 0 0 0 0 18 13 2 0 0 0 0 19 21 1 0 0 0 0 20 16 1 0 0 0 0 21 11 1 0 0 0 0 22 15 1 0 0 0 0 23 20 1 0 0 0 0 24 22 1 0 0 0 0 4 5 1 0 0 0 0 16 18 1 0 0 0 0 M END > (S0343) S0343 > (S0343) Ethyl 2-[(3-chloropropanoyl)amino]-4-(4-methoxyphenyl)-3-thiophenecarboxylate > (S0343) 356568-71-3 > (S0343) AC; AM; HA; HC > (S0343) 3-Thiophenecarboxylic acid, 2-[(3-chloro-1-oxopropyl)amino]-4-(4-methoxyphenyl)-, ethyl ester > (S0343) true $$$$ -ISIS- 11270914432D 21 21 0 0 0 0 0 0 0 0999 V2000 2.2417 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9375 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 -0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -0.2125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 0.5875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 2.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 -1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 0.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 2.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 -0.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 3.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7583 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 4 1 0 0 0 0 9 6 1 0 0 0 0 10 7 2 0 0 0 0 11 8 2 0 0 0 0 12 9 2 0 0 0 0 13 3 1 0 0 0 0 14 7 1 0 0 0 0 15 8 1 0 0 0 0 16 17 1 0 0 0 0 17 9 1 0 0 0 0 18 14 1 0 0 0 0 19 15 1 0 0 0 0 20 18 1 0 0 0 0 21 19 1 0 0 0 0 4 3 2 0 0 0 0 M END > (S0344) S0344 > (S0344) Diethyl 5-[(2-chloroacetyl)amino]-3-methyl-2,4-thiophenedicarboxylate > (S0344) 146381-87-5 > (S0344) AC; AM; HA; HC > (S0344) 2,4-Thiophenedicarboxylic acid, 5-[(2-chloroacetyl)amino]-3-methyl-, diethyl ester > (S0344) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 2.6667 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 0.7833 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 2.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 0.1208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 1.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 3.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 3.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 4.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 3 1 0 0 0 0 10 6 1 0 0 0 0 11 7 2 0 0 0 0 12 7 1 0 0 0 0 13 10 1 0 0 0 0 14 13 1 0 0 0 0 15 12 2 0 0 0 0 16 11 1 0 0 0 0 17 15 1 0 0 0 0 5 4 1 0 0 0 0 17 16 2 0 0 0 0 M END > (S0345) S0345 > (S0345) Ethyl 2-amino-4-phenyl-3-thiophenecarboxylate > (S0345) 4815-36-5 > (S0345) AC; AM; HC > (S0345) 3-Thiophenecarboxylic acid, 2-amino-4-phenyl-, ethyl ester > (S0345) true $$$$ -ISIS- 11270914432D 17 17 0 0 0 0 0 0 0 0999 V2000 1.5500 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -2.4292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 -3.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 -3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -0.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 -4.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3125 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 -4.6875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -3.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9792 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 8 2 0 0 0 0 11 7 1 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 15 1 0 0 0 0 15 8 1 0 0 0 0 16 11 1 0 0 0 0 17 16 1 0 0 0 0 5 4 2 0 0 0 0 M END > (S0346) S0346 > (S0346) Ethyl 2-[(2-chloroacetyl)amino]-4,5-dimethyl-3-thiophenecarboxylate > (S0346) 60442-34-4 > (S0346) AC; AM; HA; HC > (S0346) 3-Thiophenecarboxylic acid, 2-[(2-chloroacetyl)amino]-4,5-dimethyl-, ethyl ester > (S0346) true $$$$ -ISIS- 11270914432D 14 15 0 0 0 0 0 0 0 0999 V2000 3.3000 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 -1.8000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -2.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3500 -0.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -1.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.1333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3500 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 2 1 0 0 0 0 10 6 2 0 0 0 0 11 6 1 0 0 0 0 12 7 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 5 4 1 0 0 0 0 8 13 1 0 0 0 0 M END > (S0353) S0353 > (S0353) 2-Amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide > (S0353) 95211-68-0 > (S0353) AC; AM; HC > (S0353) 1-Benzothiophene-3-carboxamide, 2-amino-4,5,6,7-tetrahydro-6-methyl- > (S0353) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 2.3167 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 -1.8000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -2.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 0.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -3.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -1.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 0.1333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5542 -4.1500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 -3.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 3 1 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 7 2 0 0 0 0 12 9 2 0 0 0 0 13 7 1 0 0 0 0 14 8 1 0 0 0 0 15 10 1 0 0 0 0 16 17 1 0 0 0 0 17 9 1 0 0 0 0 18 13 1 0 0 0 0 19 15 1 0 0 0 0 20 18 1 0 0 0 0 3 4 2 0 0 0 0 15 14 1 0 0 0 0 M END > (S0354) S0354 > (S0354) Ethyl 2-[(2-chloroacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate > (S0354) 76981-87-8 > (S0354) AC; AM; HA; HC > (S0354) 1-Benzothiophene-3-carboxylic acid, 2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-6-methyl-, ethyl ester > (S0354) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 0.6542 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 0.4833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 2.1708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 2.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7208 2.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 2.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6500 -0.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 2.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -1.6792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 2.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 1 1 0 0 0 0 9 7 1 0 0 0 0 10 6 1 0 0 0 0 11 7 2 0 0 0 0 12 9 1 0 0 0 0 13 8 2 0 0 0 0 14 11 1 0 0 0 0 15 10 2 0 0 0 0 16 8 1 0 0 0 0 17 18 1 0 0 0 0 18 10 1 0 0 0 0 19 16 1 0 0 0 0 20 19 1 0 0 0 0 4 5 1 0 0 0 0 12 14 2 0 0 0 0 M END > (S0355) S0355 > (S0355) Ethyl 2-[(2-chloroacetyl)amino]-4-(2-thienyl)-3-thiophenecarboxylate > (S0355) 315676-33-6 > (S0355) AC; AM; HA; HC > (S0355) 3-Thiophenecarboxylic acid, 2-[(2-chloroacetyl)amino]-(2-thienyl)-, ethyl ester > (S0355) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.3458 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5958 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -0.9167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 1.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 0.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4708 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5958 2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4125 2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 9 1 0 0 0 0 13 10 1 0 0 0 0 14 11 1 0 0 0 0 15 12 1 0 0 0 0 16 13 1 0 0 0 0 3 5 1 0 0 0 0 16 14 1 0 0 0 0 M END > (S0357) S0357 > (S0357) Ethyl 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate > (S0357) 40106-13-6 > (S0357) AC; AM; HC > (S0357) 4H-Cyclohepta[b]thiophene-3-carboxylic acid, 2-amino-5,6,7,8-tetrahydro-, ethyl ester > (S0357) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 0.8375 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 0.8833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 2.3000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 3.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 1.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 3.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 3.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9875 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1375 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 -1.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 2 2 0 0 0 0 6 1 2 0 0 0 0 7 4 1 0 0 0 0 8 5 1 0 0 0 0 9 3 1 0 0 0 0 10 13 1 0 0 0 0 11 9 2 0 0 0 0 12 9 1 0 0 0 0 13 12 2 0 0 0 0 14 11 1 0 0 0 0 15 10 1 0 0 0 0 7 8 2 0 0 0 0 10 14 2 0 0 0 0 M END > (S0359) S0359 > (S0359) N-(4-Hydroxyphenyl)-2-thiophenecarboxamide > (S0359) 98902-53-5 > (S0359) AC; AM; HC > (S0359) 2-Thiophenecarboxamide, N-(4-hydroxyphenyl)- > (S0359) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 1.1542 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 -0.0667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5250 0.7333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 2.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 0.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 2.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -1.3542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 3.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 8 2 0 0 0 0 12 7 1 0 0 0 0 13 14 1 0 0 0 0 14 8 1 0 0 0 0 15 9 1 0 0 0 0 16 9 2 0 0 0 0 17 12 1 0 0 0 0 18 16 1 0 0 0 0 19 15 2 0 0 0 0 20 18 2 0 0 0 0 4 5 1 0 0 0 0 20 19 1 0 0 0 0 M END > (S0364) S0364 > (S0364) Methyl 2-[(2-chloroacetyl)amino]-4-phenyl-3-thiophenecarboxylate > (S0364) none > (S0364) AC; AM; HA; HC > (S0364) 3-Thiophenecarboxylic acid, 2-[(2-chloroacetyl)amino]-4-phenyl-, methyl ester > (S0364) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 1.8667 0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 -0.8667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 0.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 1.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 -0.0667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 1.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6708 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 2.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 2 0 0 0 0 5 2 2 0 0 0 0 6 4 1 0 0 0 0 7 3 1 0 0 0 0 8 1 1 0 0 0 0 9 3 2 0 0 0 0 10 7 1 0 0 0 0 11 9 1 0 0 0 0 12 8 2 0 0 0 0 13 4 1 0 0 0 0 14 8 1 0 0 0 0 15 10 1 0 0 0 0 16 14 1 0 0 0 0 17 16 1 0 0 0 0 6 5 1 0 0 0 0 10 11 2 0 0 0 0 M END > (S0365) S0365 > (S0365) Ethyl 2-amino-4-(5-methyl-2-furyl)-3-thiophenecarboxylate > (S0365) none > (S0365) AC; AM; HC; FU > (S0365) 3-Thiophenecarboxylic acid, 2-amino-4-(5-methyl-2-furanyl)-, ethyl ester > (S0365) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 1.5500 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 0.4833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 2.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 1.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 2.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 2 1 0 0 0 0 9 6 2 0 0 0 0 10 6 1 0 0 0 0 11 5 1 0 0 0 0 12 7 2 0 0 0 0 13 7 1 0 0 0 0 14 10 1 0 0 0 0 15 13 2 0 0 0 0 16 12 1 0 0 0 0 17 15 1 0 0 0 0 4 5 1 0 0 0 0 17 16 2 0 0 0 0 M END > (S0369) S0369 > (S0369) Methyl 2-amino-5-methyl-4-phenyl-3-thiophenecarboxylate > (S0369) 350988-88-4 > (S0369) AC; AM; HC > (S0369) 3-Thiophenecarboxylic acid, 2-amino-5-methyl-4-phenyl-, methyl ester > (S0369) true $$$$ -ISIS- 11270914432D 13 14 0 0 0 0 0 0 0 0999 V2000 3.2667 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 -2.3000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -1.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 0.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -0.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5875 0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 10 1 0 0 0 0 13 9 1 0 0 0 0 3 5 1 0 0 0 0 11 12 1 0 0 0 0 M END > (S0370) S0370 > (S0370) Methyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate > (S0370) 184174-80-9 > (S0370) AC; AM; HC > (S0370) 4H-Cyclopenta[b]thiophene-3-carboxylic acid, 2-amino-5,6-dihydro-, methyl ester > (S0370) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 3.5042 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -1.6000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -0.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 1.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6500 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 0.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -3.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 8 1 0 0 0 0 11 8 2 0 0 0 0 12 7 1 0 0 0 0 13 4 1 0 0 0 0 14 5 1 0 0 0 0 15 16 1 0 0 0 0 16 10 1 0 0 0 0 17 12 1 0 0 0 0 18 13 1 0 0 0 0 19 14 1 0 0 0 0 20 17 1 0 0 0 0 4 5 2 0 0 0 0 19 18 1 0 0 0 0 M END > (S0371) S0371 > (S0371) Ethyl 2-[(3-chloropropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate > (S0371) 60442-45-7 > (S0371) AC; AM; HA; HC > (S0371) 1-Benzothiophene-3-carboxylic acid, 2-[(3-chloro-1-oxopropyl)amino]-4,5,6,7-tetrahydro-, ethyl ester > (S0371) true $$$$ -ISIS- 11270914432D 25 26 0 0 0 0 0 0 0 0999 V2000 2.1292 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 -0.2125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4625 -0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 0.5875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 2.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 0.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 2.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 0.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 2.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6625 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4875 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1958 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 3.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 8 2 0 0 0 0 10 6 1 0 0 0 0 11 9 1 0 0 0 0 12 16 1 0 0 0 0 13 8 1 0 0 0 0 14 7 2 0 0 0 0 15 10 2 0 0 0 0 16 13 2 0 0 0 0 17 7 1 0 0 0 0 18 11 1 0 0 0 0 19 12 1 0 0 0 0 20 21 1 0 0 0 0 21 10 1 0 0 0 0 22 17 1 0 0 0 0 23 18 1 0 0 0 0 24 19 1 0 0 0 0 25 22 1 0 0 0 0 4 5 1 0 0 0 0 11 12 2 0 0 0 0 M END > (S0372) S0372 > (S0372) Ethyl 2-[(2-chloroacetyl)amino]-4-(3,4-dimethoxyphenyl)-3-thiophenecarboxylate > (S0372) 304863-82-9 > (S0372) AC; AM; HA; HC > (S0372) 3-Thiophenecarboxylic acid, 2-[(2-chloroacetyl)amino]-4-(3,4-dimethoxyphenyl)-, ethyl ester > (S0372) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 1.2750 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 -0.5250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 0.1583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 2.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 1.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 1.5625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7833 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 7 3 0 0 0 0 9 6 1 0 0 0 0 10 9 2 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 13 14 1 0 0 0 0 14 9 1 0 0 0 0 15 11 1 0 0 0 0 16 12 1 0 0 0 0 17 16 1 0 0 0 0 4 5 2 0 0 0 0 17 15 1 0 0 0 0 M END > (S0373) S0373 > (S0373) 2-Chloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide > (S0373) 315684-12-9 > (S0373) AC; AM; HA; HC > (S0373) Acetamide, 2-chloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)- > (S0373) true $$$$ -ISIS- 11270914432D 13 13 0 0 0 0 0 0 0 0999 V2000 0.5917 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 -0.3500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2000 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 1.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 0.2583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 2.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 1.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 9 1 0 0 0 0 13 12 1 0 0 0 0 3 5 1 0 0 0 0 M END > (S0374) S0374 > (S0374) Ethyl 2-amino-4,5-dimethyl-3-thiophenecarboxylate > (S0374) 4815-24-1 > (S0374) AC; AM; HC > (S0374) 3-Thiophenecarboxylic acid, 2-amino-4,5-dimethyl-, ethyl ester > (S0374) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 3.5042 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -1.6000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -0.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 1.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6500 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 0.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -2.8875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 8 2 0 0 0 0 11 7 1 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 15 1 0 0 0 0 15 8 1 0 0 0 0 16 11 1 0 0 0 0 17 12 1 0 0 0 0 18 13 1 0 0 0 0 19 16 1 0 0 0 0 5 4 2 0 0 0 0 17 18 1 0 0 0 0 M END > (S0382) S0382 > (S0382) Ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate > (S0382) 60442-41-3 > (S0382) AC; AM; HA; HC > (S0382) 1-Benzothiophene-3-carboxylic acid, 2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-, ethyl ester > (S0382) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 0.6042 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 -0.8792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -0.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 1.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 1.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 1.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9125 1.2083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9250 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 2.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 8 1 0 0 0 0 11 8 2 0 0 0 0 12 7 1 0 0 0 0 13 4 1 0 0 0 0 14 5 1 0 0 0 0 15 16 1 0 0 0 0 16 10 1 0 0 0 0 17 14 1 0 0 0 0 18 12 1 0 0 0 0 5 4 2 0 0 0 0 13 17 1 0 0 0 0 M END > (S0383) S0383 > (S0383) Methyl 2-[(3-chloropropanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate > (S0383) 551910-46-4 > (S0383) AC; AM; HA; HC > (S0383) 4H-Cyclopenta[b]thiophene-3-carboxylic acid, 2-[(3-chloro-1-oxopropyl)amino]-5,6-dihydro-, methyl ester > (S0383) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 2.8042 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 -2.6542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 -1.9917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 0.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 -0.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 -0.5667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 7 3 0 0 0 0 9 6 1 0 0 0 0 10 9 2 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 13 14 1 0 0 0 0 14 9 1 0 0 0 0 15 12 1 0 0 0 0 5 4 2 0 0 0 0 11 15 1 0 0 0 0 M END > (S0384) S0384 > (S0384) 2-Chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide > (S0384) 304685-87-8 > (S0384) AC; AM; HA; HC > (S0384) 2-Chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide > (S0384) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 1.1125 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 0.9458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 0.3333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 1.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 2.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -1.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 -1.5917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 3.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 7 3 0 0 0 0 9 6 1 0 0 0 0 10 9 1 0 0 0 0 11 9 2 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 15 1 0 0 0 0 15 10 1 0 0 0 0 16 12 1 0 0 0 0 17 13 1 0 0 0 0 5 4 2 0 0 0 0 16 17 1 0 0 0 0 M END > (S0386) S0386 > (S0386) 3-Chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide > (S0386) 58125-41-0 > (S0386) AC; AM; HA; HC > (S0386) Propanamide, 3-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)- > (S0386) true $$$$ -ISIS- 11270914432D 12 13 0 0 0 0 0 0 0 0999 V2000 2.8042 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 -0.8375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 0.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -1.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 1 1 0 0 0 0 7 6 3 0 0 0 0 8 2 1 0 0 0 0 9 3 1 0 0 0 0 10 5 1 0 0 0 0 11 9 1 0 0 0 0 12 11 1 0 0 0 0 5 4 1 0 0 0 0 10 12 1 0 0 0 0 M END > (S0387) S0387 > (S0387) 2-Amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile > (S0387) 4651-91-6 > (S0387) AC; AM; HC > (S0387) 1-Benzothiophene-3-carbonitrile, 2-amino-4,5,6,7-tetrahydro- > (S0387) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 1.4667 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 2.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 2.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9125 1.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 3 2 0 0 0 0 7 8 1 0 0 0 0 8 5 2 0 0 0 0 9 4 1 0 0 0 0 10 3 1 0 0 0 0 11 5 1 0 0 0 0 12 9 1 0 0 0 0 13 9 2 0 0 0 0 14 12 2 0 0 0 0 15 13 1 0 0 0 0 16 15 2 0 0 0 0 4 7 2 0 0 0 0 16 14 1 0 0 0 0 M END > (S0409) S0409 > (S0409) 4-Amino[1,1'-biphenyl]-3-carboxylic acid > (S0409) 4445-40-3 > (S0409) AC; AM; BP > (S0409) [1,1'-Biphenyl]-3-carboxylic acid, 4-amino- > (S0409) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 2.2875 0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 2.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 1.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 0.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 -0.3042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5625 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2958 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9833 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 2 2 0 0 0 0 7 5 1 0 0 0 0 8 3 2 0 0 0 0 9 2 1 0 0 0 0 10 3 1 0 0 0 0 11 5 2 0 0 0 0 12 7 1 0 0 0 0 13 12 2 0 0 0 0 14 12 1 0 0 0 0 15 14 2 0 0 0 0 16 13 1 0 0 0 0 17 15 1 0 0 0 0 8 11 1 0 0 0 0 17 16 2 0 0 0 0 M END > (S0410) S0410 > (S0410) 2-Amino-5-phenoxybenzoic acid > (S0410) 22071-39-2 > (S0410) AC; AM; BP > (S0410) Benzoic acid, 2-amino-5-phenoxy- > (S0410) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 2.3000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 1.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 1.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2625 1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 0.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 -0.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 2.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9833 0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5125 2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0208 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 7 1 0 0 0 0 6 5 1 0 0 0 0 7 4 1 0 0 0 0 8 2 2 0 0 0 0 9 6 2 0 0 0 0 10 3 2 0 0 0 0 11 2 1 0 0 0 0 12 3 1 0 0 0 0 13 7 2 0 0 0 0 14 9 1 0 0 0 0 15 6 1 0 0 0 0 16 9 1 0 0 0 0 17 14 1 0 0 0 0 18 15 2 0 0 0 0 19 18 1 0 0 0 0 10 13 1 0 0 0 0 16 19 2 0 0 0 0 M END > (S0411) S0411 > (S0411) 2-Amino-5-(2-methoxyphenoxy)benzoic acid > (S0411) 885267-99-2 > (S0411) AC; AM; BP > (S0411) Benzoic acid, 2-amino-5-(2-methoxyphenoxy)- > (S0411) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 2.3042 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1625 1.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 2.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 0.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 -0.3667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 2.2333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5875 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9875 1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2958 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0208 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 7 1 0 0 0 0 6 5 1 0 0 0 0 7 4 1 0 0 0 0 8 2 2 0 0 0 0 9 6 2 0 0 0 0 10 3 2 0 0 0 0 11 2 1 0 0 0 0 12 3 1 0 0 0 0 13 7 2 0 0 0 0 14 9 1 0 0 0 0 15 6 1 0 0 0 0 16 9 1 0 0 0 0 17 15 2 0 0 0 0 18 17 1 0 0 0 0 10 13 1 0 0 0 0 16 18 2 0 0 0 0 M END > (S0412) S0412 > (S0412) 2-Amino-5-(2-chlorophenoxy)benzoic acid > (S0412) 117297-54-8 > (S0412) AC; AM; HA; BP > (S0412) Benzoic acid, 2-amino-5-(2-chlorophenoxy)- > (S0412) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 2.3042 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 1.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5583 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 2.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 0.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 -0.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9833 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3083 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0208 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 7 1 0 0 0 0 6 5 1 0 0 0 0 7 4 1 0 0 0 0 8 2 2 0 0 0 0 9 6 2 0 0 0 0 10 3 2 0 0 0 0 11 2 1 0 0 0 0 12 3 1 0 0 0 0 13 7 2 0 0 0 0 14 6 1 0 0 0 0 15 9 1 0 0 0 0 16 9 1 0 0 0 0 17 14 2 0 0 0 0 18 17 1 0 0 0 0 10 13 1 0 0 0 0 16 18 2 0 0 0 0 M END > (S0413) S0413 > (S0413) 2-Amino-5-(2-methylphenoxy)benzoic acid > (S0413) 885268-00-8 > (S0413) AC; AM; BP > (S0413) Benzoic acid, 2-amino-5-(2-methylphenoxy)- > (S0413) true $$$$ -ISIS- 11270914432D 23 25 0 0 0 0 0 0 0 0999 V2000 -1.1083 2.7708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 2.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3875 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 1.4833 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.9375 2.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3875 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 1.8333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7417 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 1.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 -1.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8208 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -0.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8208 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 -0.6167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 11 1 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 3 1 0 0 0 0 9 2 1 0 0 0 0 10 20 1 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 13 6 2 0 0 0 0 14 6 1 0 0 0 0 15 10 2 0 0 0 0 16 9 1 0 0 0 0 17 9 1 0 0 0 0 18 7 1 0 0 0 0 19 8 2 0 0 0 0 20 14 1 0 0 0 0 21 10 1 0 0 0 0 22 18 2 0 0 0 0 23 19 1 0 0 0 0 7 3 2 0 0 0 0 22 19 1 0 0 0 0 4 12 1 0 0 0 0 M END > (S0495) S0495 > (S0495) 4-[4-(5-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]-4-oxobutanoic acid > (S0495) 885268-14-4 > (S0495) AC; AM; FL; HA; HC; PD > (S0495) 1-Piperidinebutanoic acid, 4-(5-fluoro-1,2-benzisoxazol-3-yl)-gamma-oxo- > (S0495) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 2.7500 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 1.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 2.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -0.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 2.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 1 2 0 0 0 0 6 4 1 0 0 0 0 7 3 2 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 11 6 2 0 0 0 0 12 3 1 0 0 0 0 13 5 1 0 0 0 0 14 10 2 0 0 0 0 15 11 1 0 0 0 0 16 15 2 0 0 0 0 17 16 1 0 0 0 0 8 4 1 0 0 0 0 14 16 1 0 0 0 0 M END > (S0505) S0505 > (S0505) 4-Amino-4'-methyl-1,1'-biphenyl-3-carboxylic acid > (S0505) 192323-70-9 > (S0505) AC; AM; BP > (S0505) [1,1'-Biphenyl]-3-carboxylic acid, 4-amino-4'-methyl- > (S0505) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 2.5750 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 -0.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 2.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6958 -0.5792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 1 2 0 0 0 0 6 4 1 0 0 0 0 7 3 2 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 11 6 2 0 0 0 0 12 3 1 0 0 0 0 13 5 1 0 0 0 0 14 16 2 0 0 0 0 15 10 2 0 0 0 0 16 11 1 0 0 0 0 17 14 1 0 0 0 0 8 4 1 0 0 0 0 15 14 1 0 0 0 0 M END > (S0508) S0508 > (S0508) 4-Amino-4'-chloro-1,1'-biphenyl-3-carboxylic acid > (S0508) 885268-18-8 > (S0508) AC; AM; HA; BP > (S0508) [1,1'-Biphenyl]-3-carboxylic acid, 4-amino-4'-chloro- > (S0508) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 3.1750 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 1.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 2.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8083 -0.9875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 9 2 0 0 0 0 4 3 1 0 0 0 0 5 1 2 0 0 0 0 6 2 1 0 0 0 0 7 2 2 0 0 0 0 8 6 2 0 0 0 0 9 7 1 0 0 0 0 10 4 1 0 0 0 0 11 4 2 0 0 0 0 12 1 1 0 0 0 0 13 14 2 0 0 0 0 14 11 1 0 0 0 0 15 10 2 0 0 0 0 16 13 1 0 0 0 0 8 3 1 0 0 0 0 15 13 1 0 0 0 0 M END > (S0509) S0509 > (S0509) 4'-Fluoro-1,1'-biphenyl-4-carboxylic acid > (S0509) 5731-10-2 > (S0509) AC; FL; BP > (S0509) [1,1'-Biphenyl]-4-carboxylic acid, 4'-fluoro- > (S0509) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 2.4750 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 1.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 -0.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 2.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8083 -0.5792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 1 2 0 0 0 0 6 4 1 0 0 0 0 7 3 2 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 11 6 2 0 0 0 0 12 3 1 0 0 0 0 13 5 1 0 0 0 0 14 16 2 0 0 0 0 15 10 2 0 0 0 0 16 11 1 0 0 0 0 17 14 1 0 0 0 0 8 4 1 0 0 0 0 15 14 1 0 0 0 0 M END > (S0512) S0512 > (S0512) 4-Amino-4'-fluoro-1,1'-biphenyl-3-carboxylic acid > (S0512) 885268-20-2 > (S0512) AC; AM; FL; BP > (S0512) [1,1'-Biphenyl]-3-carboxylic acid, 4-amino-4'-fluoro- > (S0512) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 3.8000 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 1.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 2.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 -0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1708 -0.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8833 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 9 2 0 0 0 0 4 3 1 0 0 0 0 5 1 2 0 0 0 0 6 2 1 0 0 0 0 7 2 2 0 0 0 0 8 6 2 0 0 0 0 9 7 1 0 0 0 0 10 4 1 0 0 0 0 11 4 2 0 0 0 0 12 1 1 0 0 0 0 13 14 2 0 0 0 0 14 11 1 0 0 0 0 15 10 2 0 0 0 0 16 13 1 0 0 0 0 17 16 1 0 0 0 0 8 3 1 0 0 0 0 15 13 1 0 0 0 0 M END > (S0513) S0513 > (S0513) 4'-Methoxy-1,1'-biphenyl-4-carboxylic acid > (S0513) 725-14-4 > (S0513) AC; BP > (S0513) [1,1'-Biphenyl]-4-carboxylic acid, 4'-methoxy- > (S0513) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 3.1042 0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8125 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 0.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -0.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6625 2.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4583 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4583 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1708 -0.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8875 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 1 2 0 0 0 0 6 4 1 0 0 0 0 7 3 2 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 11 6 2 0 0 0 0 12 3 1 0 0 0 0 13 5 1 0 0 0 0 14 16 2 0 0 0 0 15 10 2 0 0 0 0 16 11 1 0 0 0 0 17 14 1 0 0 0 0 18 17 1 0 0 0 0 8 4 1 0 0 0 0 15 14 1 0 0 0 0 M END > (S0516) S0516 > (S0516) 4-Amino-4'-methoxy-1,1'-biphenyl-3-carboxylic acid > (S0516) 861389-72-2 > (S0516) AC; AM; BP > (S0516) [1,1'-Biphenyl]-3-carboxylic acid, 4-amino-4'-methoxy- > (S0516) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 3.2875 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 -0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 0.6458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 2.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 -0.9875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 4 2 2 0 0 0 0 5 1 1 0 0 0 0 6 14 2 0 0 0 0 7 12 1 0 0 0 0 8 1 2 0 0 0 0 9 2 1 0 0 0 0 10 5 1 0 0 0 0 11 5 2 0 0 0 0 12 9 2 0 0 0 0 13 10 2 0 0 0 0 14 11 1 0 0 0 0 15 3 1 0 0 0 0 16 1 1 0 0 0 0 17 7 1 0 0 0 0 13 6 1 0 0 0 0 3 7 2 0 0 0 0 M END > (S0517) S0517 > (S0517) 3',4'-Dichloro-1,1'-biphenyl-4-carboxylic acid > (S0517) 7111-64-0 > (S0517) AC; HA; BP > (S0517) [1,1'-Biphenyl]-4-carboxylic acid, 3',4'-dichloro- > (S0517) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 3.2667 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 1.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 2.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 0.5750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 10 2 0 0 0 0 5 2 2 0 0 0 0 6 1 2 0 0 0 0 7 3 1 0 0 0 0 8 3 2 0 0 0 0 9 7 2 0 0 0 0 10 8 1 0 0 0 0 11 5 1 0 0 0 0 12 1 1 0 0 0 0 13 11 1 0 0 0 0 14 2 1 0 0 0 0 15 14 2 0 0 0 0 16 15 1 0 0 0 0 9 4 1 0 0 0 0 11 16 2 0 0 0 0 M END > (S0522) S0522 > (S0522) 3'-Chloro-1,1'-biphenyl-4-carboxylic acid > (S0522) 5728-43-8 > (S0522) AC; HA; BP > (S0522) [1,1'-Biphenyl]-4-carboxylic acid, 3'-chloro- > (S0522) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 2.5792 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 2.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 0.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 2.7333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 1.4833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 -0.9917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 2 2 0 0 0 0 6 1 2 0 0 0 0 7 4 2 0 0 0 0 8 4 1 0 0 0 0 9 7 1 0 0 0 0 10 8 2 0 0 0 0 11 10 1 0 0 0 0 12 3 2 0 0 0 0 13 14 2 0 0 0 0 14 6 1 0 0 0 0 15 3 1 0 0 0 0 16 6 1 0 0 0 0 17 9 1 0 0 0 0 18 10 1 0 0 0 0 13 5 1 0 0 0 0 9 11 2 0 0 0 0 M END > (S0529) S0529 > (S0529) 4-Amino-3',5'-dichloro-1,1'-biphenyl-3-carboxylic acid > (S0529) 885268-26-8 > (S0529) AC; AM; HA; BP > (S0529) [1,1'-Biphenyl]-3-carboxylic acid, 4-amino-3',5'-dichloro- > (S0529) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.4458 0.5750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7250 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 1.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 1.4083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1708 0.1625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 1.1625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 2.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 6 1 0 0 0 0 4 2 1 0 0 0 0 5 4 2 0 0 0 0 6 13 2 0 0 0 0 7 5 1 0 0 0 0 8 3 2 0 0 0 0 9 1 1 0 0 0 0 10 1 1 0 0 0 0 11 1 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 7 1 0 0 0 0 15 7 2 0 0 0 0 16 3 1 0 0 0 0 17 2 2 0 0 0 0 18 19 2 0 0 0 0 19 17 1 0 0 0 0 18 5 1 0 0 0 0 12 6 1 0 0 0 0 M END > (S0530) S0530 > (S0530) 3'-(Trifluoromethyl)-1,1'-biphenyl-4-carboxylic acid > (S0530) 195457-70-6 > (S0530) AC; FL; BP > (S0530) [1,1'-Biphenyl]-4-carboxylic acid, 3'-(trifluoromethyl)- > (S0530) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 2.8250 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 0.9958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1042 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 1.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1708 0.5750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 1.5750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 1.8208 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -0.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 2.2458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 3 2 0 0 0 0 6 8 1 0 0 0 0 7 1 2 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 10 4 2 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 13 2 1 0 0 0 0 14 2 1 0 0 0 0 15 2 1 0 0 0 0 16 4 1 0 0 0 0 17 7 1 0 0 0 0 18 20 1 0 0 0 0 19 9 1 0 0 0 0 20 19 2 0 0 0 0 11 5 1 0 0 0 0 18 6 2 0 0 0 0 M END > (S0533) S0533 > (S0533) 4-Amino-3'-(trifluoromethyl)-1,1'-biphenyl-3-carboxylic acid > (S0533) 885268-28-0 > (S0533) AC; AM; FL; BP > (S0533) [1,1'-Biphenyl]-3-carboxylic acid, 4-amino-3'-(trifluoromethyl)- > (S0533) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 3.4542 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 1.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 2.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 10 2 0 0 0 0 5 1 2 0 0 0 0 6 2 2 0 0 0 0 7 3 1 0 0 0 0 8 3 2 0 0 0 0 9 7 2 0 0 0 0 10 8 1 0 0 0 0 11 1 1 0 0 0 0 12 6 1 0 0 0 0 13 2 1 0 0 0 0 14 13 2 0 0 0 0 15 14 1 0 0 0 0 16 12 1 0 0 0 0 9 4 1 0 0 0 0 12 15 2 0 0 0 0 M END > (S0534) S0534 > (S0534) 3'-Methyl-1,1'-biphenyl-4-carboxylic acid > (S0534) 5278-33-6 > (S0534) AC; BP > (S0534) [1,1'-Biphenyl]-4-carboxylic acid, 3'-methyl- > (S0534) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 2.7542 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 1.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -0.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 2.2458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 1 2 0 0 0 0 6 4 1 0 0 0 0 7 3 2 0 0 0 0 8 6 2 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 11 3 1 0 0 0 0 12 5 1 0 0 0 0 13 8 1 0 0 0 0 14 6 1 0 0 0 0 15 14 2 0 0 0 0 16 15 1 0 0 0 0 17 13 1 0 0 0 0 9 4 1 0 0 0 0 13 16 2 0 0 0 0 M END > (S0537) S0537 > (S0537) 4-Amino-3'-methyl-1,1'-biphenyl-3-carboxylic acid > (S0537) 885268-30-4 > (S0537) AC; AM; BP > (S0537) [1,1'-Biphenyl]-3-carboxylic acid, 4-amino-3'-methyl- > (S0537) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 3.1792 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 1.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 2.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7958 0.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7958 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 10 2 0 0 0 0 5 2 2 0 0 0 0 6 1 2 0 0 0 0 7 3 1 0 0 0 0 8 3 2 0 0 0 0 9 7 2 0 0 0 0 10 8 1 0 0 0 0 11 1 1 0 0 0 0 12 5 1 0 0 0 0 13 12 1 0 0 0 0 14 2 1 0 0 0 0 15 14 2 0 0 0 0 16 15 1 0 0 0 0 17 13 1 0 0 0 0 9 4 1 0 0 0 0 12 16 2 0 0 0 0 M END > (S0538) S0538 > (S0538) 3'-Methoxy-1,1'-biphenyl-4-carboxylic acid > (S0538) 5783-36-8 > (S0538) AC; BP > (S0538) [1,1'-Biphenyl]-4-carboxylic acid, 3'-methoxy- > (S0538) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 2.4667 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 1.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 -0.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 2.2458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7958 0.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7958 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 1 2 0 0 0 0 6 4 1 0 0 0 0 7 3 2 0 0 0 0 8 6 2 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 11 3 1 0 0 0 0 12 5 1 0 0 0 0 13 8 1 0 0 0 0 14 13 1 0 0 0 0 15 6 1 0 0 0 0 16 15 2 0 0 0 0 17 16 1 0 0 0 0 18 14 1 0 0 0 0 9 4 1 0 0 0 0 13 17 2 0 0 0 0 M END > (S0539) S0539 > (S0539) 4-Amino-3'-methoxy-1,1'-biphenyl-3-carboxylic acid > (S0539) 438190-81-9 > (S0539) AC; AM; BP > (S0539) [1,1'-Biphenyl]-3-carboxylic acid, 4-amino-3'-methoxy- > (S0539) true $$$$ -ISIS- 11270914432D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.0750 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8375 0.3750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 1.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 2.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 11 1 0 0 0 0 6 1 2 0 0 0 0 7 3 1 0 0 0 0 8 2 2 0 0 0 0 9 6 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 4 2 0 0 0 0 13 4 1 0 0 0 0 14 2 1 0 0 0 0 7 9 2 0 0 0 0 10 5 2 0 0 0 0 M END > (S0541) S0541 > (S0541) 4-Thien-2-ylbenzoic acid > (S0541) 29886-62-2 > (S0541) AC; HC > (S0541) Benzoic acid, 4-(2-thienyl)- > (S0541) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 2.0417 0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0875 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8375 0.6958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 0.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 -0.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 2.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 2 2 0 0 0 0 6 4 1 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 6 1 0 0 0 0 10 3 2 0 0 0 0 11 13 2 0 0 0 0 12 8 1 0 0 0 0 13 7 1 0 0 0 0 14 3 1 0 0 0 0 15 7 1 0 0 0 0 5 11 1 0 0 0 0 9 12 2 0 0 0 0 M END > (S0544) S0544 > (S0544) 2-Amino-5-thien-2-ylbenzoic acid > (S0544) 885268-32-6 > (S0544) AC; AM; HC > (S0544) Benzoic acid, 2-amino-5-(2-thienyl)- > (S0544) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 2.0542 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 -0.4542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8375 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 0.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 -0.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 2.1958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 2 2 0 0 0 0 6 1 2 0 0 0 0 7 8 1 0 0 0 0 8 4 2 0 0 0 0 9 4 1 0 0 0 0 10 9 2 0 0 0 0 11 3 2 0 0 0 0 12 13 2 0 0 0 0 13 6 1 0 0 0 0 14 3 1 0 0 0 0 15 6 1 0 0 0 0 12 5 1 0 0 0 0 7 10 1 0 0 0 0 M END > (S0548) S0548 > (S0548) 2-Amino-5-thien-3-ylbenzoic acid > (S0548) 885268-34-8 > (S0548) AC; AM; HC > (S0548) Benzoic acid, 2-amino-5-(3-thienyl)- > (S0548) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 3.2667 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 1.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 2.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 -0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 -0.9875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 9 2 0 0 0 0 4 3 1 0 0 0 0 5 1 2 0 0 0 0 6 2 1 0 0 0 0 7 2 2 0 0 0 0 8 6 2 0 0 0 0 9 7 1 0 0 0 0 10 4 1 0 0 0 0 11 4 2 0 0 0 0 12 1 1 0 0 0 0 13 14 2 0 0 0 0 14 11 1 0 0 0 0 15 10 2 0 0 0 0 16 13 1 0 0 0 0 8 3 1 0 0 0 0 15 13 1 0 0 0 0 M END > (S0552) S0552 > (S0552) 4'-Chloro-1,1'-biphenyl-4-carboxylic acid > (S0552) 5748-41-4 > (S0552) AC; HA; BP > (S0552) [1,1'-Biphenyl]-4-carboxylic acid, 4'-chloro- > (S0552) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 1.6792 -1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7375 -2.9000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -0.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -3.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -2.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 7 2 0 0 0 0 10 3 1 0 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 13 6 2 0 0 0 0 14 8 2 0 0 0 0 15 11 1 0 0 0 0 16 13 1 0 0 0 0 17 15 1 0 0 0 0 18 16 2 0 0 0 0 4 5 1 0 0 0 0 14 18 1 0 0 0 0 M END > (S0557) S0557 > (S0557) Ethyl 2-amino-4-(2-chlorophenyl)thiophene-3-carboxylate > (S0557) 325724-66-1 > (S0557) AC; AM; HA; HC > (S0557) 3-Thiophenecarboxylic acid, 2-amino-4-(2-chlorophenyl)-, ethyl ester > (S0557) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 2.0542 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 -2.4667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 -0.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -2.9167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 -1.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 2.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 7 1 0 0 0 0 9 8 2 0 0 0 0 10 7 2 0 0 0 0 11 14 2 0 0 0 0 12 6 2 0 0 0 0 13 3 1 0 0 0 0 14 10 1 0 0 0 0 15 6 1 0 0 0 0 16 9 1 0 0 0 0 17 11 1 0 0 0 0 18 15 1 0 0 0 0 19 18 1 0 0 0 0 4 5 1 0 0 0 0 9 11 1 0 0 0 0 M END > (S0558) S0558 > (S0558) Ethyl 2-amino-4-(3,4-dimethylphenyl)thiophene-3-carboxylate > (S0558) 307511-65-5 > (S0558) AC; AM; HC > (S0558) 3-Thiophenecarboxylic acid, 2-amino-4-(3,4-dimethylphenyl)-, ethyl ester > (S0558) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 1.7000 -1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 -2.9000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 -0.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -3.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 -2.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 1.6500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8542 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 14 1 0 0 0 0 14 11 2 0 0 0 0 15 10 1 0 0 0 0 16 13 1 0 0 0 0 17 12 1 0 0 0 0 18 17 1 0 0 0 0 4 5 1 0 0 0 0 15 13 2 0 0 0 0 M END > (S0559) S0559 > (S0559) Ethyl 2-amino-4-(4-fluorophenyl)thiophene-3-carboxylate > (S0559) 35978-33-7 > (S0559) AC; AM; FL; HC > (S0559) 3-Thiophenecarboxylic acid, 2-amino-4-(4-fluorophenyl)-, ethyl ester > (S0559) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 1.2667 0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5125 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 -0.6000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 0.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 2.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 1.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6333 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6333 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 2 1 0 0 0 0 9 6 2 0 0 0 0 10 6 1 0 0 0 0 11 5 1 0 0 0 0 12 7 2 0 0 0 0 13 7 1 0 0 0 0 14 10 1 0 0 0 0 15 14 1 0 0 0 0 16 12 1 0 0 0 0 17 13 2 0 0 0 0 18 17 1 0 0 0 0 5 4 1 0 0 0 0 18 16 2 0 0 0 0 M END > (S0649) S0649 > (S0649) ethyl 2-amino-5-methyl-4-phenyl-3-thiophenecarboxylate > (S0649) 4815-37-6 > (S0649) AC; AM; HC > (S0649) 3-thiophenecarboxylic acid, 2-amino-5-methyl-4-phenyl-, ethyl ester > (S0649) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 3.4542 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -2.7167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 0.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 -2.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7167 -0.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 0.9000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 14 1 0 0 0 0 14 11 2 0 0 0 0 15 10 1 0 0 0 0 16 13 1 0 0 0 0 17 12 1 0 0 0 0 4 5 1 0 0 0 0 15 13 2 0 0 0 0 M END > (S0661) S0661 > (S0661) methyl 2-amino-4-(4-fluorophenyl)-3-thiophenecarboxylate > (S0661) 350997-12-5 > (S0661) AC; AM; FL; HC > (S0661) 3-thiophenecarboxylic acid, 2-amino-4-(4-fluorophenyl)-, methyl ester > (S0661) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 2.5542 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 -2.2542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 0.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 -0.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8875 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 -1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 9 1 0 0 0 0 13 10 1 0 0 0 0 14 11 1 0 0 0 0 15 13 1 0 0 0 0 5 3 1 0 0 0 0 14 15 1 0 0 0 0 M END > (S0662) S0662 > (S0662) methyl 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate > (S0662) 184174-81-0 > (S0662) AC; AM; HC > (S0662) 4H-cyclohepta[b]thiophene-3-carboxylic acid, 2-amino-5,6,7,8-tetrahydro-, methyl ester > (S0662) true $$$$ -ISIS- 11270914432D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.7583 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 -0.4500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1875 -0.4500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3458 2.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 2.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3875 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1875 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9000 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 2 2 0 0 0 0 8 2 1 0 0 0 0 9 3 1 0 0 0 0 10 4 2 0 0 0 0 11 4 1 0 0 0 0 12 8 1 0 0 0 0 13 8 1 0 0 0 0 14 8 1 0 0 0 0 15 9 1 0 0 0 0 16 9 1 0 0 0 0 17 9 1 0 0 0 0 7 3 1 0 0 0 0 M END > (S0739) S0739 > (S0739) 3,5-di(tert-butyl)benzoic acid > (S0739) 16225-26-6 > (S0739) AC > (S0739) benzoic acid, 3,5-bis(1,1-dimethylethyl)- > (S0739) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 0.9667 0.7750 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.0250 -0.9875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5417 0.7833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 0.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 1.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 3.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 -0.7667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1208 -1.5917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 -1.2542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 2.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 1 2 0 0 0 0 8 1 2 0 0 0 0 9 4 1 0 0 0 0 10 16 2 0 0 0 0 11 6 2 0 0 0 0 12 2 1 0 0 0 0 13 2 1 0 0 0 0 14 2 1 0 0 0 0 15 3 1 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 18 6 1 0 0 0 0 19 15 1 0 0 0 0 20 15 2 0 0 0 0 21 4 2 0 0 0 0 22 23 2 0 0 0 0 23 21 1 0 0 0 0 22 5 1 0 0 0 0 17 10 1 0 0 0 0 M END > (S0749) S0749 > (S0749) 4-({[3-(trifluoromethyl)phenyl]sulfonyl}amino)benzoic acid > (S0749) none > (S0749) AC; FL; SA > (S0749) benzoic acid, 4-[[[3-(trifluoromethyl)phenyl]sulfonyl]amino]- > (S0749) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 0.4375 0.4208 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.0792 0.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 2.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 0.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 1.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 3.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3875 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5625 -1.5792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 8 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 3 2 0 0 0 0 8 11 2 0 0 0 0 9 4 2 0 0 0 0 10 2 1 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 13 7 1 0 0 0 0 14 4 1 0 0 0 0 15 10 1 0 0 0 0 16 10 2 0 0 0 0 17 13 1 0 0 0 0 18 3 1 0 0 0 0 19 18 2 0 0 0 0 20 19 1 0 0 0 0 20 13 2 0 0 0 0 12 8 1 0 0 0 0 M END > (S0750) S0750 > (S0750) 4-{[(3-chlorophenyl)sulfonyl]amino}benzoic acid > (S0750) none > (S0750) AC; HA; SA > (S0750) benzoic acid, 4-[[(3-chlorophenyl)sulfonyl]amino]- > (S0750) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 0.5042 0.8208 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.0750 0.8208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 0.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 1.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9375 2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 3.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 2.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 -0.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 8 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 3 2 0 0 0 0 8 11 2 0 0 0 0 9 4 2 0 0 0 0 10 2 1 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 13 7 1 0 0 0 0 14 4 1 0 0 0 0 15 10 1 0 0 0 0 16 10 2 0 0 0 0 17 13 1 0 0 0 0 18 3 1 0 0 0 0 19 18 2 0 0 0 0 20 19 1 0 0 0 0 21 17 1 0 0 0 0 13 20 2 0 0 0 0 12 8 1 0 0 0 0 M END > (S0751) S0751 > (S0751) 4-{[(3-methoxyphenyl)sulfonyl]amino}benzoic acid > (S0751) none > (S0751) AC; SA > (S0751) benzoic acid, 4-[[(3-methoxyphenyl)sulfonyl]amino]- > (S0751) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 0.4375 0.4208 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.0792 0.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 2.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 0.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 1.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 3.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 2.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -1.5792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 8 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 3 2 0 0 0 0 8 11 2 0 0 0 0 9 4 2 0 0 0 0 10 2 1 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 13 7 1 0 0 0 0 14 4 1 0 0 0 0 15 10 1 0 0 0 0 16 10 2 0 0 0 0 17 13 1 0 0 0 0 18 3 1 0 0 0 0 19 18 2 0 0 0 0 20 19 1 0 0 0 0 20 13 2 0 0 0 0 12 8 1 0 0 0 0 M END > (S0752) S0752 > (S0752) 4-{[(3-fluorophenyl)sulfonyl]amino}benzoic acid > (S0752) none > (S0752) AC; FL; SA > (S0752) benzoic acid, 4-[[(3-fluorophenyl)sulfonyl]amino]- > (S0752) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 1.3167 0.2333 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.6167 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 0.1458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -0.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 0.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 2.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 2.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7958 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6875 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8583 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 12 2 0 0 0 0 8 2 1 0 0 0 0 9 2 2 0 0 0 0 10 4 2 0 0 0 0 11 3 1 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 14 8 2 0 0 0 0 15 4 1 0 0 0 0 16 9 1 0 0 0 0 17 11 1 0 0 0 0 18 11 2 0 0 0 0 19 16 2 0 0 0 0 20 8 1 0 0 0 0 21 16 1 0 0 0 0 13 7 1 0 0 0 0 19 14 1 0 0 0 0 M END > (S0753) S0753 > (S0753) 4-{[(2,5-dimethylphenyl)sulfonyl]amino}benzoic acid > (S0753) 126146-01-8 > (S0753) AC; SA > (S0753) benzoic acid, 4-[[(2,5-dimethylphenyl)sulfonyl]amino]- > (S0753) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 1.2917 0.3083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.5917 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 0.1708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5333 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 0.9583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 -0.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 2.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 1.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9750 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 1.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 2 1 0 0 0 0 6 5 2 0 0 0 0 7 4 1 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 12 1 0 0 0 0 11 6 1 0 0 0 0 12 15 2 0 0 0 0 13 10 2 0 0 0 0 14 3 1 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 17 10 1 0 0 0 0 18 14 1 0 0 0 0 19 14 2 0 0 0 0 20 5 1 0 0 0 0 21 4 1 0 0 0 0 22 7 1 0 0 0 0 23 6 1 0 0 0 0 16 12 1 0 0 0 0 7 11 2 0 0 0 0 M END > (S0754) S0754 > (S0754) 4-{[(2,3,5,6-tetramethylphenyl)sulfonyl]amino}benzoic acid > (S0754) none > (S0754) AC; SA > (S0754) benzoic acid, 4-[[(2,3,5,6-tetramethylphenyl)sulfonyl]amino]- > (S0754) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 1.9500 0.2708 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.4792 0.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 0.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 1.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 -0.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2167 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 2.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 2.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5333 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7458 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 16 2 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 10 4 2 0 0 0 0 11 3 2 0 0 0 0 12 3 1 0 0 0 0 13 12 2 0 0 0 0 14 11 1 0 0 0 0 15 2 1 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 18 4 1 0 0 0 0 19 15 1 0 0 0 0 20 15 2 0 0 0 0 21 8 1 0 0 0 0 22 8 1 0 0 0 0 23 8 1 0 0 0 0 14 9 2 0 0 0 0 17 7 1 0 0 0 0 M END > (S0755) S0755 > (S0755) 4-({[4-(tert-butyl)phenyl]sulfonyl}amino)benzoic acid > (S0755) none > (S0755) AC; SA > (S0755) benzoic acid, 4-[[[4-(1,1-dimethylethyl)phenyl]sulfonyl]amino]- > (S0755) true $$$$ -ISIS- 11270914432D 24 25 0 0 0 0 0 0 0 0999 V2000 1.3167 0.3833 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.5000 0.2333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8667 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 -0.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 0.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 0.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 2.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5958 0.7458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 0.0083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 0.4333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 1.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 7 2 0 0 0 0 6 10 1 0 0 0 0 7 3 1 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 15 1 0 0 0 0 11 6 2 0 0 0 0 12 2 1 0 0 0 0 13 2 1 0 0 0 0 14 2 1 0 0 0 0 15 21 2 0 0 0 0 16 20 1 0 0 0 0 17 4 1 0 0 0 0 18 6 1 0 0 0 0 19 17 1 0 0 0 0 20 19 2 0 0 0 0 21 19 1 0 0 0 0 22 3 2 0 0 0 0 23 24 2 0 0 0 0 24 22 1 0 0 0 0 23 5 1 0 0 0 0 16 10 2 0 0 0 0 M END > (S0756) S0756 > (S0756) 4-[({[3-(trifluoromethyl)phenyl]sulfonyl}amino)methyl]benzoic acid > (S0756) none > (S0756) AC; FL; SA > (S0756) benzoic acid, 4-[[[[3-(trifluoromethyl)phenyl]sulfonyl]amino]methyl]- > (S0756) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.5583 0.2708 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -2.1958 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 -0.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7583 0.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1625 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 2.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6958 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7875 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 1.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6375 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7250 -1.2042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6625 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1625 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1625 -0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 8 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 2 2 0 0 0 0 8 10 1 0 0 0 0 9 4 2 0 0 0 0 10 17 2 0 0 0 0 11 16 1 0 0 0 0 12 7 1 0 0 0 0 13 3 1 0 0 0 0 14 4 1 0 0 0 0 15 13 1 0 0 0 0 16 15 2 0 0 0 0 17 15 1 0 0 0 0 18 12 1 0 0 0 0 19 2 1 0 0 0 0 20 19 2 0 0 0 0 21 20 1 0 0 0 0 12 21 2 0 0 0 0 8 11 2 0 0 0 0 M END > (S0757) S0757 > (S0757) 4-({[(3-chlorophenyl)sulfonyl]amino}methyl)benzoic acid > (S0757) none > (S0757) AC; HA; SA > (S0757) benzoic acid, 4-[[[(3-chlorophenyl)sulfonyl]amino]methyl]- > (S0757) true $$$$ -ISIS- 11270914432D 22 23 0 0 0 0 0 0 0 0999 V2000 -0.0958 1.3333 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.8583 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 1.6708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 2.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 0.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9458 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 3.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9417 2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7958 -0.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5250 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2833 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3708 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 8 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 2 2 0 0 0 0 8 10 1 0 0 0 0 9 4 2 0 0 0 0 10 17 2 0 0 0 0 11 16 1 0 0 0 0 12 3 1 0 0 0 0 13 7 1 0 0 0 0 14 4 1 0 0 0 0 15 12 1 0 0 0 0 16 15 2 0 0 0 0 17 15 1 0 0 0 0 18 13 1 0 0 0 0 19 2 1 0 0 0 0 20 19 2 0 0 0 0 21 20 1 0 0 0 0 22 18 1 0 0 0 0 13 21 2 0 0 0 0 11 8 2 0 0 0 0 M END > (S0758) S0758 > (S0758) 4-({[(3-methoxyphenyl)sulfonyl]amino}methyl)benzoic acid > (S0758) none > (S0758) AC; SA > (S0758) benzoic acid, 4-[[[(3-methoxyphenyl)sulfonyl]amino]methyl]- > (S0758) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 4.5292 -5.7667 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.7667 -6.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 -5.4292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9917 -4.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 -5.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 -6.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 -6.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2292 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0917 -3.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5667 -4.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1417 -5.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 -7.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -5.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6542 -5.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7167 -5.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3792 -6.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8167 -4.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -8.0875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -5.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 -5.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 -6.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 8 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 2 2 0 0 0 0 8 10 1 0 0 0 0 9 4 2 0 0 0 0 10 17 2 0 0 0 0 11 16 1 0 0 0 0 12 7 1 0 0 0 0 13 3 1 0 0 0 0 14 4 1 0 0 0 0 15 13 1 0 0 0 0 16 15 2 0 0 0 0 17 15 1 0 0 0 0 18 12 1 0 0 0 0 19 2 1 0 0 0 0 20 19 2 0 0 0 0 21 20 1 0 0 0 0 21 12 2 0 0 0 0 8 11 2 0 0 0 0 M END > (S0759) S0759 > (S0759) 4-({[(3-fluorophenyl)sulfonyl]amino}methyl)benzoic acid > (S0759) none > (S0759) AC; FL; SA > (S0759) benzoic acid, 4-[[[(3-fluorophenyl)sulfonyl]amino]methyl]- > (S0759) true $$$$ -ISIS- 11270914432D 22 23 0 0 0 0 0 0 0 0999 V2000 0.1125 0.6708 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.6958 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 0.8458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2875 -0.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 1.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9458 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 3.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0583 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 1.6958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7583 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 1.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3125 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 2.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0208 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 11 1 0 0 0 0 8 2 1 0 0 0 0 9 2 2 0 0 0 0 10 4 2 0 0 0 0 11 20 2 0 0 0 0 12 19 1 0 0 0 0 13 8 2 0 0 0 0 14 3 1 0 0 0 0 15 4 1 0 0 0 0 16 9 1 0 0 0 0 17 14 1 0 0 0 0 18 16 2 0 0 0 0 19 17 2 0 0 0 0 20 17 1 0 0 0 0 21 8 1 0 0 0 0 22 16 1 0 0 0 0 18 13 1 0 0 0 0 12 7 2 0 0 0 0 M END > (S0760) S0760 > (S0760) 4-({[(2,5-dimethylphenyl)sulfonyl]amino}methyl)benzoic acid > (S0760) none > (S0760) AC; SA > (S0760) benzoic acid, 4-[[[(2,5-dimethylphenyl)sulfonyl]amino]methyl]- > (S0760) true $$$$ -ISIS- 11270914432D 24 25 0 0 0 0 0 0 0 0999 V2000 1.0750 0.4458 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.8792 0.6333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 2.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2625 -0.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8917 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 1.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1375 -0.2917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3333 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 2.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2875 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9792 2.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1250 1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9167 1.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3208 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9458 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9583 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 10 4 2 0 0 0 0 11 3 2 0 0 0 0 12 3 1 0 0 0 0 13 12 2 0 0 0 0 14 11 1 0 0 0 0 15 21 2 0 0 0 0 16 20 1 0 0 0 0 17 2 1 0 0 0 0 18 4 1 0 0 0 0 19 17 1 0 0 0 0 20 19 2 0 0 0 0 21 19 1 0 0 0 0 22 8 1 0 0 0 0 23 8 1 0 0 0 0 24 8 1 0 0 0 0 14 9 2 0 0 0 0 16 7 2 0 0 0 0 M END > (S0762) S0762 > (S0762) 4-[({[4-(tert-butyl)phenyl]sulfonyl}amino)methyl]benzoic acid > (S0762) 440350-92-5 > (S0762) AC; SA > (S0762) benzoic acid, 4-[[[[4-(1,1-dimethylethyl)phenyl]sulfonyl]amino]methyl]- > (S0762) true $$$$ -ISIS- 11270914432D 27 29 0 0 0 0 0 0 0 0999 V2000 3.9542 2.2583 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.9542 1.4333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 3.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 2.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 2.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 -1.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 5.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 5.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 3.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 3.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 0.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 4.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 4.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 5.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 6.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 6.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 5.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 14 2 0 0 0 0 8 4 2 0 0 0 0 9 16 1 0 0 0 0 10 9 1 0 0 0 0 11 3 1 0 0 0 0 12 3 2 0 0 0 0 13 2 1 0 0 0 0 14 20 1 0 0 0 0 15 19 2 0 0 0 0 16 21 2 0 0 0 0 17 10 1 0 0 0 0 18 4 1 0 0 0 0 19 13 1 0 0 0 0 20 13 2 0 0 0 0 21 12 1 0 0 0 0 22 11 2 0 0 0 0 23 17 2 0 0 0 0 24 25 1 0 0 0 0 25 10 2 0 0 0 0 26 24 2 0 0 0 0 27 23 1 0 0 0 0 16 22 1 0 0 0 0 7 15 1 0 0 0 0 26 23 1 0 0 0 0 M END > (S0777) S0777 > (S0777) 4-({[4-(3-methylphenoxy)phenyl]sulfonyl}amino)benzoic acid > (S0777) none > (S0777) AC; BP; SA > (S0777) benzoic acid, 4-[[[4-(3-methylphenoxy)phenyl]sulfonyl]amino]- > (S0777) true $$$$ -ISIS- 11270914432D 28 30 0 0 0 0 0 0 0 0999 V2000 4.7667 -0.6167 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.0542 -1.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 -0.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 0.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -3.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -4.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7750 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -3.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2542 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7750 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 9 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 8 1 0 0 0 0 8 16 1 0 0 0 0 9 15 1 0 0 0 0 10 4 2 0 0 0 0 11 7 1 0 0 0 0 12 3 1 0 0 0 0 13 3 2 0 0 0 0 14 22 1 0 0 0 0 15 23 2 0 0 0 0 16 20 2 0 0 0 0 17 2 1 0 0 0 0 18 4 1 0 0 0 0 19 17 1 0 0 0 0 20 13 1 0 0 0 0 21 12 2 0 0 0 0 22 19 2 0 0 0 0 23 19 1 0 0 0 0 24 7 2 0 0 0 0 25 11 1 0 0 0 0 26 11 2 0 0 0 0 27 24 1 0 0 0 0 28 27 2 0 0 0 0 16 21 1 0 0 0 0 9 14 2 0 0 0 0 26 28 1 0 0 0 0 M END > (S0778) S0778 > (S0778) 4-[({[4-(2-methylphenoxy)phenyl]sulfonyl}amino)methyl]benzoic acid > (S0778) none > (S0778) AC; BP; SA > (S0778) benzoic acid, 4-[[[[4-(2-methylphenoxy)phenyl]sulfonyl]amino]methyl]- > (S0778) true $$$$ -ISIS- 11270914432D 27 29 0 0 0 0 0 0 0 0999 V2000 4.4625 0.2958 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.0375 0.2958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7417 0.7083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 1.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 -0.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -1.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6375 0.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0417 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 0.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6125 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 1.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6125 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6125 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7625 -2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0417 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6125 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -3.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 10 4 2 0 0 0 0 11 8 1 0 0 0 0 12 5 1 0 0 0 0 13 5 2 0 0 0 0 14 18 2 0 0 0 0 15 4 1 0 0 0 0 16 2 1 0 0 0 0 17 2 1 0 0 0 0 18 13 1 0 0 0 0 19 12 2 0 0 0 0 20 8 2 0 0 0 0 21 11 1 0 0 0 0 22 11 2 0 0 0 0 23 16 1 0 0 0 0 24 17 1 0 0 0 0 25 20 1 0 0 0 0 26 25 2 0 0 0 0 27 24 1 0 0 0 0 14 19 1 0 0 0 0 23 27 1 0 0 0 0 22 26 1 0 0 0 0 M END > (S0782) S0782 > (S0782) 1-({[4-(2-methylphenoxy)phenyl]sulfonyl}amino)cyclohexanecarboxylic acid > (S0782) none > (S0782) AC; BP; SA > (S0782) cyclohexanecarboxylic acid, 1-[[[4-(2-methylphenoxy)phenyl]sulfonyl]amino]- > (S0782) true $$$$ -ISIS- 11270914432D 27 29 0 0 0 0 0 0 0 0999 V2000 4.0542 1.7458 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.0542 0.9208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0625 2.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 1.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7750 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3625 1.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3625 3.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5375 1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -0.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5375 3.1708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6042 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7750 3.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0167 3.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6042 3.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 9 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 8 1 0 0 0 0 8 17 1 0 0 0 0 9 15 1 0 0 0 0 10 4 2 0 0 0 0 11 7 1 0 0 0 0 12 3 1 0 0 0 0 13 3 2 0 0 0 0 14 2 1 0 0 0 0 15 21 2 0 0 0 0 16 20 1 0 0 0 0 17 23 2 0 0 0 0 18 4 1 0 0 0 0 19 11 1 0 0 0 0 20 14 2 0 0 0 0 21 14 1 0 0 0 0 22 12 2 0 0 0 0 23 13 1 0 0 0 0 24 7 2 0 0 0 0 25 11 2 0 0 0 0 26 24 1 0 0 0 0 27 26 2 0 0 0 0 17 22 1 0 0 0 0 9 16 2 0 0 0 0 25 27 1 0 0 0 0 M END > (S0788) S0788 > (S0788) 4-({[4-(2-chlorophenoxy)phenyl]sulfonyl}amino)benzoic acid > (S0788) none > (S0788) AC; HA; BP; SA > (S0788) benzoic acid, 4-[[[4-(2-chlorophenoxy)phenyl]sulfonyl]amino]- > (S0788) true $$$$ -ISIS- 11270914432D 28 30 0 0 0 0 0 0 0 0999 V2000 4.7750 -0.6167 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.0625 -1.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 -0.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 0.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4375 -3.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -4.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 -3.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2542 -4.9292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 9 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 8 1 0 0 0 0 8 16 1 0 0 0 0 9 14 2 0 0 0 0 10 4 2 0 0 0 0 11 7 1 0 0 0 0 12 3 1 0 0 0 0 13 3 2 0 0 0 0 14 24 1 0 0 0 0 15 23 2 0 0 0 0 16 22 2 0 0 0 0 17 2 1 0 0 0 0 18 4 1 0 0 0 0 19 17 1 0 0 0 0 20 11 1 0 0 0 0 21 12 2 0 0 0 0 22 13 1 0 0 0 0 23 19 1 0 0 0 0 24 19 2 0 0 0 0 25 7 2 0 0 0 0 26 11 2 0 0 0 0 27 25 1 0 0 0 0 28 27 2 0 0 0 0 16 21 1 0 0 0 0 15 9 1 0 0 0 0 26 28 1 0 0 0 0 M END > (S0789) S0789 > (S0789) 4-[({[4-(2-chlorophenoxy)phenyl]sulfonyl}amino)methyl]benzoic acid > (S0789) none > (S0789) AC; HA; BP; SA > (S0789) benzoic acid, 4-[[[[4-(2-chlorophenoxy)phenyl]sulfonyl]amino]methyl]- > (S0789) true $$$$ -ISIS- 11270914432D 27 29 0 0 0 0 0 0 0 0999 V2000 4.4542 0.2208 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.0292 0.2250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7417 0.6333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 0.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3250 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -1.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6292 0.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0375 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6042 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 1.5833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7542 -2.2667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6042 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6042 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0375 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6125 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3250 -3.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 10 4 2 0 0 0 0 11 8 1 0 0 0 0 12 5 1 0 0 0 0 13 5 2 0 0 0 0 14 20 2 0 0 0 0 15 4 1 0 0 0 0 16 11 1 0 0 0 0 17 2 1 0 0 0 0 18 2 1 0 0 0 0 19 12 2 0 0 0 0 20 13 1 0 0 0 0 21 8 2 0 0 0 0 22 11 2 0 0 0 0 23 18 1 0 0 0 0 24 17 1 0 0 0 0 25 21 1 0 0 0 0 26 25 2 0 0 0 0 27 23 1 0 0 0 0 14 19 1 0 0 0 0 27 24 1 0 0 0 0 22 26 1 0 0 0 0 M END > (S0793) S0793 > (S0793) 1-({[4-(2-chlorophenoxy)phenyl]sulfonyl}amino)cyclohexanecarboxylic acid > (S0793) none > (S0793) AC; HA; BP; SA > (S0793) cyclohexanecarboxylic acid, 1-[[[4-(2-chlorophenoxy)phenyl]sulfonyl]amino]- > (S0793) true $$$$ -ISIS- 11270914432D 28 30 0 0 0 0 0 0 0 0999 V2000 4.0542 1.7833 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.0542 0.9583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0625 2.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 1.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7750 2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3625 1.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -1.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3625 3.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5375 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -0.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5375 3.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6042 2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7750 3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 3.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0167 3.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6042 3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 9 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 8 1 0 0 0 0 8 17 1 0 0 0 0 9 16 2 0 0 0 0 10 4 2 0 0 0 0 11 7 1 0 0 0 0 12 3 1 0 0 0 0 13 3 2 0 0 0 0 14 2 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 18 4 1 0 0 0 0 19 14 1 0 0 0 0 20 14 2 0 0 0 0 21 13 1 0 0 0 0 22 12 2 0 0 0 0 23 11 1 0 0 0 0 24 7 2 0 0 0 0 25 11 2 0 0 0 0 26 23 1 0 0 0 0 27 24 1 0 0 0 0 28 27 2 0 0 0 0 17 22 1 0 0 0 0 15 9 1 0 0 0 0 25 28 1 0 0 0 0 M END > (S0799) S0799 > (S0799) 4-({[4-(2-methoxyphenoxy)phenyl]sulfonyl}amino)benzoic acid > (S0799) none > (S0799) AC; BP; SA > (S0799) benzoic acid, 4-[[[4-(2-methoxyphenoxy)phenyl]sulfonyl]amino]- > (S0799) true $$$$ -ISIS- 11270914432D 29 31 0 0 0 0 0 0 0 0999 V2000 4.7667 -0.6167 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.0542 -1.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 -0.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 0.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -4.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -4.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7750 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -3.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2542 -4.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -5.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6667 -4.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7750 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -5.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 9 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 8 1 0 0 0 0 8 16 1 0 0 0 0 9 15 1 0 0 0 0 10 4 2 0 0 0 0 11 7 1 0 0 0 0 12 3 1 0 0 0 0 13 3 2 0 0 0 0 14 22 1 0 0 0 0 15 23 2 0 0 0 0 16 20 2 0 0 0 0 17 2 1 0 0 0 0 18 4 1 0 0 0 0 19 17 1 0 0 0 0 20 13 1 0 0 0 0 21 12 2 0 0 0 0 22 19 2 0 0 0 0 23 19 1 0 0 0 0 24 11 1 0 0 0 0 25 7 2 0 0 0 0 26 11 2 0 0 0 0 27 24 1 0 0 0 0 28 25 1 0 0 0 0 29 28 2 0 0 0 0 16 21 1 0 0 0 0 9 14 2 0 0 0 0 26 29 1 0 0 0 0 M END > (S0800) S0800 > (S0800) 4-[({[4-(2-methoxyphenoxy)phenyl]sulfonyl}amino)methyl]benzoic acid > (S0800) none > (S0800) AC; BP; SA > (S0800) benzoic acid, 4-[[[[4-(2-methoxyphenoxy)phenyl]sulfonyl]amino]methyl]- > (S0800) true $$$$ -ISIS- 11270914432D 28 30 0 0 0 0 0 0 0 0999 V2000 4.4792 0.2625 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.0542 0.2708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7625 0.6750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0625 -0.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 0.9833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3500 -1.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 0.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0542 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9125 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6292 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 1.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9125 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6292 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7792 -2.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6292 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0542 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7750 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6292 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -3.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 10 4 2 0 0 0 0 11 8 1 0 0 0 0 12 5 1 0 0 0 0 13 5 2 0 0 0 0 14 18 2 0 0 0 0 15 4 1 0 0 0 0 16 2 1 0 0 0 0 17 2 1 0 0 0 0 18 13 1 0 0 0 0 19 12 2 0 0 0 0 20 11 1 0 0 0 0 21 8 2 0 0 0 0 22 11 2 0 0 0 0 23 20 1 0 0 0 0 24 17 1 0 0 0 0 25 16 1 0 0 0 0 26 21 1 0 0 0 0 27 26 2 0 0 0 0 28 24 1 0 0 0 0 14 19 1 0 0 0 0 25 28 1 0 0 0 0 22 27 1 0 0 0 0 M END > (S0804) S0804 > (S0804) 1-({[4-(2-methoxyphenoxy)phenyl]sulfonyl}amino)cyclohexanecarboxylic acid > (S0804) none > (S0804) AC; BP; SA > (S0804) cyclohexanecarboxylic acid, 1-[[[4-(2-methoxyphenoxy)phenyl]sulfonyl]amino]- > (S0804) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 4.3125 -1.1542 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.8875 -1.1500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5917 -0.7417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7375 -3.6375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2667 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 -0.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 -1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 -0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7292 -4.4625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 -3.6292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5625 -3.6417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 0.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7500 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4667 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4667 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 10 2 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 6 1 0 0 0 0 11 5 2 0 0 0 0 12 4 1 0 0 0 0 13 4 1 0 0 0 0 14 4 1 0 0 0 0 15 5 1 0 0 0 0 16 2 1 0 0 0 0 17 2 1 0 0 0 0 18 6 2 0 0 0 0 19 20 2 0 0 0 0 20 18 1 0 0 0 0 21 16 1 0 0 0 0 22 17 1 0 0 0 0 23 22 1 0 0 0 0 19 7 1 0 0 0 0 21 23 1 0 0 0 0 M END > (S0811) S0811 > (S0811) 1-({[3-(trifluoromethyl)phenyl]sulfonyl}amino)cyclohexanecarboxylic acid > (S0811) none > (S0811) AC; FL; SA > (S0811) cyclohexanecarboxylic acid, 1-[[[3-(trifluoromethyl)phenyl]sulfonyl]amino]- > (S0811) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 4.1167 0.6333 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.9417 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1125 -0.1917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 1.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 0.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -2.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 -1.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 2.0583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5917 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 8 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 2 2 0 0 0 0 8 12 2 0 0 0 0 9 4 2 0 0 0 0 10 3 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 4 1 0 0 0 0 14 7 1 0 0 0 0 15 10 1 0 0 0 0 16 10 2 0 0 0 0 17 2 1 0 0 0 0 18 7 1 0 0 0 0 19 17 2 0 0 0 0 20 19 1 0 0 0 0 8 11 1 0 0 0 0 18 20 2 0 0 0 0 M END > (S0817) S0817 > (S0817) 4-{[(2-fluorophenyl)sulfonyl]amino}benzoic acid > (S0817) none > (S0817) AC; FL; SA > (S0817) benzoic acid, 4-[[(2-fluorophenyl)sulfonyl]amino]- > (S0817) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 4.7750 0.6333 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.1917 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0625 0.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 1.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -3.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 -1.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4417 0.6333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 11 1 0 0 0 0 8 2 2 0 0 0 0 9 4 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 3 1 0 0 0 0 13 4 1 0 0 0 0 14 8 1 0 0 0 0 15 12 1 0 0 0 0 16 15 2 0 0 0 0 17 15 1 0 0 0 0 18 2 1 0 0 0 0 19 8 1 0 0 0 0 20 18 2 0 0 0 0 21 20 1 0 0 0 0 19 21 2 0 0 0 0 7 10 2 0 0 0 0 M END > (S0818) S0818 > (S0818) 4-({[(2-fluorophenyl)sulfonyl]amino}methyl)benzoic acid > (S0818) none > (S0818) AC; FL; SA > (S0818) benzoic acid, 4-[[[(2-fluorophenyl)sulfonyl]amino]methyl]- > (S0818) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 3.9167 -1.0917 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.4917 -1.0875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2042 -0.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -0.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -1.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 -0.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 0.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -0.2667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 5 2 0 0 0 0 10 5 1 0 0 0 0 11 8 1 0 0 0 0 12 2 1 0 0 0 0 13 2 1 0 0 0 0 14 4 1 0 0 0 0 15 8 1 0 0 0 0 16 13 1 0 0 0 0 17 12 1 0 0 0 0 18 14 2 0 0 0 0 19 18 1 0 0 0 0 20 16 1 0 0 0 0 15 19 2 0 0 0 0 17 20 1 0 0 0 0 M END > (S0822) S0822 > (S0822) 1-{[(2-fluorophenyl)sulfonyl]amino}cyclohexanecarboxylic acid > (S0822) none > (S0822) AC; FL; SA > (S0822) cyclohexanecarboxylic acid, 1-[[(2-fluorophenyl)sulfonyl]amino]- > (S0822) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 4.1167 0.6333 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.9417 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1125 -0.1917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 1.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 0.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -2.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 -1.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 2.0583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 -0.8125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5917 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 1 2 0 0 0 0 6 9 1 0 0 0 0 7 2 1 0 0 0 0 8 2 2 0 0 0 0 9 12 2 0 0 0 0 10 6 2 0 0 0 0 11 3 1 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 14 6 1 0 0 0 0 15 8 1 0 0 0 0 16 7 1 0 0 0 0 17 11 1 0 0 0 0 18 11 2 0 0 0 0 19 21 2 0 0 0 0 20 7 2 0 0 0 0 21 8 1 0 0 0 0 19 20 1 0 0 0 0 9 13 1 0 0 0 0 M END > (S0828) S0828 > (S0828) 4-{[(2,6-dichlorophenyl)sulfonyl]amino}benzoic acid > (S0828) none > (S0828) AC; HA; SA > (S0828) benzoic acid, 4-[[(2,6-dichlorophenyl)sulfonyl]amino]- > (S0828) true $$$$ -ISIS- 11270914432D 22 23 0 0 0 0 0 0 0 0999 V2000 4.4250 0.6375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.1417 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 0.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 1.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -0.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1417 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 -3.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1125 -1.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 2.3083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -0.1792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5750 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5750 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 2.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 9 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 2 1 0 0 0 0 8 2 2 0 0 0 0 9 11 1 0 0 0 0 10 4 2 0 0 0 0 11 19 2 0 0 0 0 12 18 1 0 0 0 0 13 3 1 0 0 0 0 14 4 1 0 0 0 0 15 8 1 0 0 0 0 16 7 1 0 0 0 0 17 13 1 0 0 0 0 18 17 2 0 0 0 0 19 17 1 0 0 0 0 20 22 2 0 0 0 0 21 7 2 0 0 0 0 22 8 1 0 0 0 0 20 21 1 0 0 0 0 9 12 2 0 0 0 0 M END > (S0829) S0829 > (S0829) 4-({[(2,6-dichlorophenyl)sulfonyl]amino}methyl)benzoic acid > (S0829) none > (S0829) AC; HA; SA > (S0829) benzoic acid, 4-[[[(2,6-dichlorophenyl)sulfonyl]amino]methyl]- > (S0829) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 3.9167 -1.0917 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.6417 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -0.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -1.0875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8792 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -0.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -1.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 -0.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 0.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -0.2667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -2.7625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 2 1 0 0 0 0 9 2 2 0 0 0 0 10 5 2 0 0 0 0 11 5 1 0 0 0 0 12 9 1 0 0 0 0 13 8 1 0 0 0 0 14 4 1 0 0 0 0 15 4 1 0 0 0 0 16 18 2 0 0 0 0 17 8 2 0 0 0 0 18 9 1 0 0 0 0 19 14 1 0 0 0 0 20 15 1 0 0 0 0 21 20 1 0 0 0 0 16 17 1 0 0 0 0 19 21 1 0 0 0 0 M END > (S0833) S0833 > (S0833) 1-{[(2,6-dichlorophenyl)sulfonyl]amino}cyclohexanecarboxylic acid > (S0833) none > (S0833) AC; HA; SA > (S0833) cyclohexanecarboxylic acid, 1-[[(2,6-dichlorophenyl)sulfonyl]amino]- > (S0833) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 3.9167 -0.6792 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.4917 -0.6750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2042 -0.2667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 0.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 -0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 0.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 -0.6750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 5 2 0 0 0 0 9 4 2 0 0 0 0 10 8 1 0 0 0 0 11 4 1 0 0 0 0 12 2 1 0 0 0 0 13 2 1 0 0 0 0 14 10 1 0 0 0 0 15 5 1 0 0 0 0 16 15 2 0 0 0 0 17 16 1 0 0 0 0 18 13 1 0 0 0 0 19 12 1 0 0 0 0 20 18 1 0 0 0 0 10 17 2 0 0 0 0 19 20 1 0 0 0 0 M END > (S0840) S0840 > (S0840) 1-{[(3-chlorophenyl)sulfonyl]amino}cyclohexanecarboxylic acid > (S0840) none > (S0840) AC; HA; SA > (S0840) cyclohexanecarboxylic acid, 1-[[(3-chlorophenyl)sulfonyl]amino]- > (S0840) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 4.1167 0.9125 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.1125 0.0875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 -1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 1.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 0.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -2.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 -1.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5917 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6042 2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 11 1 0 0 0 0 8 3 2 0 0 0 0 9 4 2 0 0 0 0 10 2 1 0 0 0 0 11 15 2 0 0 0 0 12 14 1 0 0 0 0 13 4 1 0 0 0 0 14 10 2 0 0 0 0 15 10 1 0 0 0 0 16 8 1 0 0 0 0 17 3 1 0 0 0 0 18 17 2 0 0 0 0 19 18 1 0 0 0 0 20 16 1 0 0 0 0 16 19 2 0 0 0 0 7 12 2 0 0 0 0 M END > (S0846) S0846 > (S0846) 4-{[(3-methylphenyl)sulfonyl]amino}benzoic acid > (S0846) none > (S0846) AC; SA > (S0846) benzoic acid, 4-[[(3-methylphenyl)sulfonyl]amino]- > (S0846) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 4.7667 0.6333 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.0542 0.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 1.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -3.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -1.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7750 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2542 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 11 1 0 0 0 0 8 3 2 0 0 0 0 9 4 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 2 1 0 0 0 0 13 4 1 0 0 0 0 14 12 1 0 0 0 0 15 8 1 0 0 0 0 16 14 2 0 0 0 0 17 14 1 0 0 0 0 18 3 1 0 0 0 0 19 18 2 0 0 0 0 20 19 1 0 0 0 0 21 15 1 0 0 0 0 15 20 2 0 0 0 0 7 10 2 0 0 0 0 M END > (S0847) S0847 > (S0847) 4-({[(3-methylphenyl)sulfonyl]amino}methyl)benzoic acid > (S0847) none > (S0847) AC; SA > (S0847) benzoic acid, 4-[[[(3-methylphenyl)sulfonyl]amino]methyl]- > (S0847) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 3.9250 -0.6042 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.5000 -0.6000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2042 -0.1917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 0.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -1.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 -0.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 0.7583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 5 2 0 0 0 0 9 4 2 0 0 0 0 10 4 1 0 0 0 0 11 2 1 0 0 0 0 12 2 1 0 0 0 0 13 8 1 0 0 0 0 14 5 1 0 0 0 0 15 14 2 0 0 0 0 16 15 1 0 0 0 0 17 13 1 0 0 0 0 18 11 1 0 0 0 0 19 12 1 0 0 0 0 20 19 1 0 0 0 0 13 16 2 0 0 0 0 20 18 1 0 0 0 0 M END > (S0851) S0851 > (S0851) 1-{[(3-methylphenyl)sulfonyl]amino}cyclohexanecarboxylic acid > (S0851) none > (S0851) AC; SA > (S0851) cyclohexanecarboxylic acid, 1-[[(3-methylphenyl)sulfonyl]amino]- > (S0851) true $$$$ -ISIS- 11270914432D 24 25 0 0 0 0 0 0 0 0999 V2000 4.1167 1.2083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.1792 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6042 2.6458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9417 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1125 0.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 1.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 2.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5917 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -2.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 3.3583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3250 2.2208 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8792 3.0583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 -0.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4167 1.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 11 1 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 17 1 0 0 0 0 11 20 2 0 0 0 0 12 7 2 0 0 0 0 13 4 1 0 0 0 0 14 3 1 0 0 0 0 15 3 1 0 0 0 0 16 3 1 0 0 0 0 17 13 2 0 0 0 0 18 6 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 21 7 1 0 0 0 0 22 10 1 0 0 0 0 23 18 1 0 0 0 0 24 18 2 0 0 0 0 11 19 1 0 0 0 0 10 2 2 0 0 0 0 M END > (S0857) S0857 > (S0857) 4-({[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl}amino)benzoic acid > (S0857) 612041-77-7 > (S0857) AC; FL; HA; SA > (S0857) benzoic acid, 4-[[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl]amino]- > (S0857) true $$$$ -ISIS- 11270914432D 25 26 0 0 0 0 0 0 0 0999 V2000 4.7750 0.1958 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.1167 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 1.6208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3542 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0625 -0.2167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 0.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -0.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -3.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 1.6083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 2.4458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 0.7958 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 -2.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 3.0708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 11 1 0 0 0 0 8 17 1 0 0 0 0 9 1 2 0 0 0 0 10 1 2 0 0 0 0 11 19 1 0 0 0 0 12 7 2 0 0 0 0 13 4 1 0 0 0 0 14 3 1 0 0 0 0 15 3 1 0 0 0 0 16 3 1 0 0 0 0 17 13 2 0 0 0 0 18 24 1 0 0 0 0 19 25 2 0 0 0 0 20 6 1 0 0 0 0 21 7 1 0 0 0 0 22 8 1 0 0 0 0 23 20 1 0 0 0 0 24 23 2 0 0 0 0 25 23 1 0 0 0 0 8 2 2 0 0 0 0 18 11 2 0 0 0 0 M END > (S0858) S0858 > (S0858) 4-[({[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl}amino)methyl]benzoic acid > (S0858) 690646-04-9 > (S0858) AC; FL; HA; SA > (S0858) benzoic acid, 4-[[[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl]amino]methyl]- > (S0858) true $$$$ -ISIS- 11270914432D 24 25 0 0 0 0 0 0 0 0999 V2000 4.0417 -0.3125 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.1917 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -0.3042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3250 0.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9125 -0.3042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7625 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 -1.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 0.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 -0.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7625 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6292 0.1125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -1.0292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4917 0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9125 -1.9792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 6 2 0 0 0 0 8 3 1 0 0 0 0 9 1 2 0 0 0 0 10 1 2 0 0 0 0 11 17 1 0 0 0 0 12 8 2 0 0 0 0 13 6 1 0 0 0 0 14 5 1 0 0 0 0 15 5 1 0 0 0 0 16 5 1 0 0 0 0 17 13 2 0 0 0 0 18 8 1 0 0 0 0 19 11 1 0 0 0 0 20 3 1 0 0 0 0 21 3 1 0 0 0 0 22 21 1 0 0 0 0 23 20 1 0 0 0 0 24 22 1 0 0 0 0 11 2 2 0 0 0 0 24 23 1 0 0 0 0 M END > (S0862) S0862 > (S0862) 1-({[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl}amino)cyclohexanecarboxylic acid > (S0862) 885269-03-4 > (S0862) AC; FL; HA; SA > (S0862) cyclohexanecarboxylic acid, 1-[[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl]amino]- > (S0862) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 4.1167 0.8333 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.1167 1.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1125 0.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 0.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 0.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -2.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8292 2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8292 2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 3.3208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 -1.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 4.1375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 9 1 0 0 0 0 6 4 1 0 0 0 0 7 1 2 0 0 0 0 8 1 2 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 11 5 2 0 0 0 0 12 2 1 0 0 0 0 13 12 2 0 0 0 0 14 3 1 0 0 0 0 15 21 2 0 0 0 0 16 20 1 0 0 0 0 17 6 1 0 0 0 0 18 5 1 0 0 0 0 19 10 1 0 0 0 0 20 14 2 0 0 0 0 21 14 1 0 0 0 0 16 9 2 0 0 0 0 6 10 2 0 0 0 0 M END > (S0868) S0868 > (S0868) 4-{[(3-chloro-4-fluorophenyl)sulfonyl]amino}benzoic acid > (S0868) 612043-04-6 > (S0868) AC; FL; HA; SA > (S0868) benzoic acid, 4-[[(3-chloro-4-fluorophenyl)sulfonyl]amino]- > (S0868) true $$$$ -ISIS- 11270914432D 22 23 0 0 0 0 0 0 0 0999 V2000 4.7750 0.2083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.3542 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0625 -0.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -0.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 0.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -3.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 1.6333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 -2.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 3.0875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 9 1 0 0 0 0 6 4 1 0 0 0 0 7 1 2 0 0 0 0 8 1 2 0 0 0 0 9 14 2 0 0 0 0 10 13 1 0 0 0 0 11 5 2 0 0 0 0 12 2 1 0 0 0 0 13 12 2 0 0 0 0 14 22 1 0 0 0 0 15 21 2 0 0 0 0 16 3 1 0 0 0 0 17 6 1 0 0 0 0 18 5 1 0 0 0 0 19 16 1 0 0 0 0 20 10 1 0 0 0 0 21 19 1 0 0 0 0 22 19 2 0 0 0 0 6 10 2 0 0 0 0 15 9 1 0 0 0 0 M END > (S0869) S0869 > (S0869) 4-({[(3-chloro-4-fluorophenyl)sulfonyl]amino}methyl)benzoic acid > (S0869) 690646-06-1 > (S0869) AC; FL; HA; SA > (S0869) benzoic acid, 4-[[[(3-chloro-4-fluorophenyl)sulfonyl]amino]methyl]- > (S0869) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 3.9167 -0.6792 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.4917 -0.6750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2042 -0.2667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 0.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 -0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 -0.6750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 0.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 -2.3417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 4 2 0 0 0 0 7 6 1 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 13 1 0 0 0 0 11 5 2 0 0 0 0 12 4 1 0 0 0 0 13 12 2 0 0 0 0 14 7 1 0 0 0 0 15 5 1 0 0 0 0 16 10 1 0 0 0 0 17 2 1 0 0 0 0 18 2 1 0 0 0 0 19 18 1 0 0 0 0 20 17 1 0 0 0 0 21 19 1 0 0 0 0 7 10 2 0 0 0 0 20 21 1 0 0 0 0 M END > (S0873) S0873 > (S0873) 1-{[(3-chloro-4-fluorophenyl)sulfonyl]amino}cyclohexanecarboxylic acid > (S0873) 690646-08-3 > (S0873) AC; FL; HA; SA > (S0873) cyclohexanecarboxylic acid, 1-[[(3-chloro-4-fluorophenyl)sulfonyl]amino]- > (S0873) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 3.9250 -0.3917 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.5000 -0.3875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2042 0.0208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -1.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 0.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 -0.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 0.9708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 -0.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 5 2 0 0 0 0 9 4 2 0 0 0 0 10 8 1 0 0 0 0 11 4 1 0 0 0 0 12 2 1 0 0 0 0 13 2 1 0 0 0 0 14 10 1 0 0 0 0 15 5 1 0 0 0 0 16 15 2 0 0 0 0 17 16 1 0 0 0 0 18 14 1 0 0 0 0 19 12 1 0 0 0 0 20 13 1 0 0 0 0 21 20 1 0 0 0 0 10 17 2 0 0 0 0 21 19 1 0 0 0 0 M END > (S0880) S0880 > (S0880) 1-{[(3-methoxyphenyl)sulfonyl]amino}cyclohexanecarboxylic acid > (S0880) 708285-81-8 > (S0880) AC; SA > (S0880) cyclohexanecarboxylic acid, 1-[[(3-methoxyphenyl)sulfonyl]amino]- > (S0880) true $$$$ -ISIS- 11270914432D 26 28 0 0 0 0 0 0 0 0999 V2000 1.9792 0.6333 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.9792 -0.1917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8958 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 0.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 0.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 -2.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 3.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 3.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6208 -1.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 2.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 2.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 5.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 3.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5625 5.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 5.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 14 2 0 0 0 0 8 4 2 0 0 0 0 9 3 1 0 0 0 0 10 3 2 0 0 0 0 11 2 1 0 0 0 0 12 15 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 4 1 0 0 0 0 17 11 1 0 0 0 0 18 11 2 0 0 0 0 19 10 1 0 0 0 0 20 9 2 0 0 0 0 21 12 1 0 0 0 0 22 21 2 0 0 0 0 23 21 1 0 0 0 0 24 22 1 0 0 0 0 25 23 2 0 0 0 0 26 25 1 0 0 0 0 15 20 1 0 0 0 0 7 13 1 0 0 0 0 24 26 2 0 0 0 0 M END > (S0886) S0886 > (S0886) 4-{[(4-phenoxyphenyl)sulfonyl]amino}benzoic acid > (S0886) 302603-63-0 > (S0886) AC; BP; SA > (S0886) benzoic acid, 4-[[(4-phenoxyphenyl)sulfonyl]amino]- > (S0886) true $$$$ -ISIS- 11270914432D 27 29 0 0 0 0 0 0 0 0999 V2000 4.8250 2.6333 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.1125 2.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 3.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 1.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -1.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2542 2.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 3.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6917 4.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9750 3.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5125 0.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2542 4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9750 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4167 3.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4167 3.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1292 4.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1292 2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8500 3.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8542 3.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 13 1 0 0 0 0 8 4 2 0 0 0 0 9 3 1 0 0 0 0 10 3 2 0 0 0 0 11 15 1 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 14 2 1 0 0 0 0 15 18 2 0 0 0 0 16 4 1 0 0 0 0 17 14 1 0 0 0 0 18 10 1 0 0 0 0 19 9 2 0 0 0 0 20 17 2 0 0 0 0 21 17 1 0 0 0 0 22 11 1 0 0 0 0 23 22 2 0 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 26 24 2 0 0 0 0 27 26 1 0 0 0 0 15 19 1 0 0 0 0 12 7 2 0 0 0 0 25 27 2 0 0 0 0 M END > (S0887) S0887 > (S0887) 4-({[(4-phenoxyphenyl)sulfonyl]amino}methyl)benzoic acid > (S0887) 885269-05-6 > (S0887) AC; BP; SA > (S0887) benzoic acid, 4-[[[(4-phenoxyphenyl)sulfonyl]amino]methyl]- > (S0887) true $$$$ -ISIS- 11270914432D 26 28 0 0 0 0 0 0 0 0999 V2000 3.0542 -2.6167 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.4792 -2.8167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8292 -2.3042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 -2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -3.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 -1.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -1.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6292 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 -3.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -3.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8792 -3.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 -3.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 -2.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4083 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3417 -3.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2083 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -3.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6917 -4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9583 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 5 1 0 0 0 0 10 5 2 0 0 0 0 11 12 1 0 0 0 0 12 16 2 0 0 0 0 13 4 1 0 0 0 0 14 2 1 0 0 0 0 15 2 1 0 0 0 0 16 10 1 0 0 0 0 17 9 2 0 0 0 0 18 11 1 0 0 0 0 19 18 2 0 0 0 0 20 18 1 0 0 0 0 21 14 1 0 0 0 0 22 15 1 0 0 0 0 23 19 1 0 0 0 0 24 20 2 0 0 0 0 25 22 1 0 0 0 0 26 24 1 0 0 0 0 12 17 1 0 0 0 0 21 25 1 0 0 0 0 23 26 2 0 0 0 0 M END > (S0891) S0891 > (S0891) 1-{[(4-phenoxyphenyl)sulfonyl]amino}cyclohexanecarboxylic acid > (S0891) 885269-09-0 > (S0891) AC; BP; SA > (S0891) cyclohexanecarboxylic acid, 1-[[(4-phenoxyphenyl)sulfonyl]amino]- > (S0891) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 3.9250 -0.6792 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.5000 -0.6792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2042 -0.2667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -1.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 0.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 -0.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 0.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 -0.6792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 5 2 0 0 0 0 9 4 2 0 0 0 0 10 8 1 0 0 0 0 11 4 1 0 0 0 0 12 2 1 0 0 0 0 13 2 1 0 0 0 0 14 10 1 0 0 0 0 15 5 1 0 0 0 0 16 15 2 0 0 0 0 17 16 1 0 0 0 0 18 13 1 0 0 0 0 19 12 1 0 0 0 0 20 18 1 0 0 0 0 17 10 2 0 0 0 0 20 19 1 0 0 0 0 M END > (S0898) S0898 > (S0898) 1-{[(3-fluorophenyl)sulfonyl]amino}cyclohexanecarboxylic acid > (S0898) 885269-11-4 > (S0898) AC; FL; SA > (S0898) cyclohexanecarboxylic acid, 1-[[(3-fluorophenyl)sulfonyl]amino]- > (S0898) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 4.1167 0.6333 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.1167 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1125 -0.1917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 0.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 0.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8375 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -2.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 -1.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 1.4375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5542 1.4458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 3.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8375 2.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 2.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 1 2 0 0 0 0 6 9 1 0 0 0 0 7 2 1 0 0 0 0 8 2 2 0 0 0 0 9 12 2 0 0 0 0 10 6 2 0 0 0 0 11 3 1 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 14 6 1 0 0 0 0 15 8 1 0 0 0 0 16 7 1 0 0 0 0 17 11 1 0 0 0 0 18 11 2 0 0 0 0 19 21 2 0 0 0 0 20 7 2 0 0 0 0 21 8 1 0 0 0 0 20 19 1 0 0 0 0 13 9 1 0 0 0 0 M END > (S0904) S0904 > (S0904) 4-{[(2,6-difluorophenyl)sulfonyl]amino}benzoic acid > (S0904) 885269-13-6 > (S0904) AC; FL; SA > (S0904) benzoic acid, 4-[[(2,6-difluorophenyl)sulfonyl]amino]- > (S0904) true $$$$ -ISIS- 11270914432D 22 23 0 0 0 0 0 0 0 0999 V2000 4.4875 0.6375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.2042 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7750 0.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9000 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 1.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -0.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9167 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 -3.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 -1.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 2.3083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9167 -0.1792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9167 2.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 9 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 2 1 0 0 0 0 8 2 2 0 0 0 0 9 11 1 0 0 0 0 10 4 2 0 0 0 0 11 19 2 0 0 0 0 12 18 1 0 0 0 0 13 3 1 0 0 0 0 14 4 1 0 0 0 0 15 8 1 0 0 0 0 16 7 1 0 0 0 0 17 13 1 0 0 0 0 18 17 2 0 0 0 0 19 17 1 0 0 0 0 20 22 2 0 0 0 0 21 7 2 0 0 0 0 22 8 1 0 0 0 0 21 20 1 0 0 0 0 12 9 2 0 0 0 0 M END > (S0905) S0905 > (S0905) 4-({[(2,6-difluorophenyl)sulfonyl]amino}methyl)benzoic acid > (S0905) 690646-12-9 > (S0905) AC; FL; SA > (S0905) benzoic acid, 4-[[[(2,6-difluorophenyl)sulfonyl]amino]methyl]- > (S0905) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 3.9167 -1.0917 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.6417 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -0.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -1.0875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8792 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -0.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -1.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 -0.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 0.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -0.2667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -2.7625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 2 1 0 0 0 0 9 2 2 0 0 0 0 10 5 2 0 0 0 0 11 5 1 0 0 0 0 12 9 1 0 0 0 0 13 8 1 0 0 0 0 14 4 1 0 0 0 0 15 4 1 0 0 0 0 16 18 2 0 0 0 0 17 8 2 0 0 0 0 18 9 1 0 0 0 0 19 14 1 0 0 0 0 20 15 1 0 0 0 0 21 20 1 0 0 0 0 17 16 1 0 0 0 0 21 19 1 0 0 0 0 M END > (S0909) S0909 > (S0909) 1-{[(2,6-difluorophenyl)sulfonyl]amino}cyclohexanecarboxylic acid > (S0909) 885269-15-8 > (S0909) AC; FL; SA > (S0909) cyclohexanecarboxylic acid, 1-[[(2,6-difluorophenyl)sulfonyl]amino]- > (S0909) true $$$$ -ISIS- 11270914432D 26 28 0 0 0 0 0 0 0 0999 V2000 4.5667 1.0833 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.5667 0.2583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7417 1.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3917 1.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 3.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 4.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -2.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 4.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 4.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 5.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 5.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 6.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 6.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 16 2 0 0 0 0 8 13 2 0 0 0 0 9 8 1 0 0 0 0 10 4 2 0 0 0 0 11 3 1 0 0 0 0 12 3 2 0 0 0 0 13 12 1 0 0 0 0 14 11 2 0 0 0 0 15 2 1 0 0 0 0 16 22 1 0 0 0 0 17 21 2 0 0 0 0 18 9 2 0 0 0 0 19 9 1 0 0 0 0 20 4 1 0 0 0 0 21 15 1 0 0 0 0 22 15 2 0 0 0 0 23 19 2 0 0 0 0 24 18 1 0 0 0 0 25 23 1 0 0 0 0 26 25 1 0 0 0 0 14 8 1 0 0 0 0 7 17 1 0 0 0 0 25 24 2 0 0 0 0 M END > (S0915) S0915 > (S0915) 4-{[(4'-methyl[1,1'-biphenyl]-4-yl)sulfonyl]amino}benzoic acid > (S0915) 885269-21-6 > (S0915) AC; BP; SA > (S0915) benzoic acid, 4-[[(4'-methyl[1,1'-biphenyl]-4-yl)sulfonyl]amino]- > (S0915) true $$$$ -ISIS- 11270914432D 27 29 0 0 0 0 0 0 0 0999 V2000 4.7667 -1.0167 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.0542 -1.4292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 -3.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -1.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 -0.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -3.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -3.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -2.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -3.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -3.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 3.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 15 1 0 0 0 0 8 13 2 0 0 0 0 9 8 1 0 0 0 0 10 4 2 0 0 0 0 11 3 1 0 0 0 0 12 3 2 0 0 0 0 13 12 1 0 0 0 0 14 11 2 0 0 0 0 15 23 2 0 0 0 0 16 22 1 0 0 0 0 17 9 2 0 0 0 0 18 9 1 0 0 0 0 19 2 1 0 0 0 0 20 4 1 0 0 0 0 21 19 1 0 0 0 0 22 21 2 0 0 0 0 23 21 1 0 0 0 0 24 18 2 0 0 0 0 25 17 1 0 0 0 0 26 24 1 0 0 0 0 27 26 1 0 0 0 0 14 8 1 0 0 0 0 16 7 2 0 0 0 0 26 25 2 0 0 0 0 M END > (S0916) S0916 > (S0916) 4-({[(4'-methyl[1,1'-biphenyl]-4-yl)sulfonyl]amino}methyl)benzoic acid > (S0916) 885269-24-9 > (S0916) AC; BP; SA > (S0916) benzoic acid, 4-[[[(4'-methyl[1,1'-biphenyl]-4-yl)sulfonyl]amino]methyl]- > (S0916) true $$$$ -ISIS- 11270914432D 26 28 0 0 0 0 0 0 0 0999 V2000 5.2625 -0.4292 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.8375 -0.4250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5417 -0.0167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6792 0.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -1.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4167 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1292 -2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 -0.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7000 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4167 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6917 -2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1167 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8500 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 0.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1250 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5667 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8292 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5625 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2875 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1250 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 13 2 0 0 0 0 9 8 1 0 0 0 0 10 4 2 0 0 0 0 11 5 1 0 0 0 0 12 5 2 0 0 0 0 13 12 1 0 0 0 0 14 11 2 0 0 0 0 15 9 2 0 0 0 0 16 9 1 0 0 0 0 17 4 1 0 0 0 0 18 2 1 0 0 0 0 19 2 1 0 0 0 0 20 16 2 0 0 0 0 21 15 1 0 0 0 0 22 20 1 0 0 0 0 23 22 1 0 0 0 0 24 19 1 0 0 0 0 25 18 1 0 0 0 0 26 24 1 0 0 0 0 14 8 1 0 0 0 0 25 26 1 0 0 0 0 22 21 2 0 0 0 0 M END > (S0920) S0920 > (S0920) 1-{[(4'-methyl[1,1'-biphenyl]-4-yl)sulfonyl]amino}cyclohexanecarboxylic acid > (S0920) 885269-28-3 > (S0920) AC; BP; SA > (S0920) cyclohexanecarboxylic acid, 1-[[(4'-methyl[1,1'-biphenyl]-4-yl)sulfonyl]amino]- > (S0920) true $$$$ -ISIS- 11270914432D 26 28 0 0 0 0 0 0 0 0999 V2000 4.4042 1.0458 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.4000 0.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 1.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 4.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 -2.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1250 2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 3.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1250 3.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9625 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1250 4.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 4.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 -1.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 6.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9625 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 5.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1250 5.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 6.8292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 17 1 0 0 0 0 8 13 2 0 0 0 0 9 8 1 0 0 0 0 10 4 2 0 0 0 0 11 3 1 0 0 0 0 12 3 2 0 0 0 0 13 12 1 0 0 0 0 14 11 2 0 0 0 0 15 2 1 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 18 9 2 0 0 0 0 19 9 1 0 0 0 0 20 4 1 0 0 0 0 21 24 1 0 0 0 0 22 15 2 0 0 0 0 23 15 1 0 0 0 0 24 19 2 0 0 0 0 25 18 1 0 0 0 0 26 21 1 0 0 0 0 14 8 1 0 0 0 0 16 7 2 0 0 0 0 21 25 2 0 0 0 0 M END > (S0926) S0926 > (S0926) 4-{[(4'-chloro[1,1'-biphenyl]-4-yl)sulfonyl]amino}benzoic acid > (S0926) 885269-32-9 > (S0926) AC; HA; BP; SA > (S0926) benzoic acid, 4-[[(4'-chloro[1,1'-biphenyl]-4-yl)sulfonyl]amino]- > (S0926) true $$$$ -ISIS- 11270914432D 27 29 0 0 0 0 0 0 0 0999 V2000 4.7667 -1.0250 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.0542 -1.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 -0.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -0.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -3.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -4.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7750 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -3.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -2.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -4.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2542 -3.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -3.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2542 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -2.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6667 -4.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6792 -6.0375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 16 2 0 0 0 0 8 13 2 0 0 0 0 9 8 1 0 0 0 0 10 4 2 0 0 0 0 11 3 1 0 0 0 0 12 3 2 0 0 0 0 13 12 1 0 0 0 0 14 11 2 0 0 0 0 15 25 2 0 0 0 0 16 26 1 0 0 0 0 17 9 2 0 0 0 0 18 9 1 0 0 0 0 19 2 1 0 0 0 0 20 4 1 0 0 0 0 21 23 1 0 0 0 0 22 19 1 0 0 0 0 23 18 2 0 0 0 0 24 17 1 0 0 0 0 25 22 1 0 0 0 0 26 22 2 0 0 0 0 27 21 1 0 0 0 0 14 8 1 0 0 0 0 7 15 1 0 0 0 0 21 24 2 0 0 0 0 M END > (S0927) S0927 > (S0927) 4-({[(4'-chloro[1,1'-biphenyl]-4-yl)sulfonyl]amino}methyl)benzoic acid > (S0927) 885269-34-1 > (S0927) AC; HA; BP; SA > (S0927) benzoic acid, 4-[[[(4'-chloro[1,1'-biphenyl]-4-yl)sulfonyl]amino]methyl]- > (S0927) true $$$$ -ISIS- 11270914432D 26 28 0 0 0 0 0 0 0 0999 V2000 5.0917 -0.4667 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.6667 -0.4625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3750 -0.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8125 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5042 0.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -1.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2417 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9542 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 -0.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8125 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5292 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2417 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5250 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9500 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6792 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 0.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3917 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3792 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3917 -2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6625 -3.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1167 -3.3917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3792 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 13 2 0 0 0 0 9 8 1 0 0 0 0 10 4 2 0 0 0 0 11 5 1 0 0 0 0 12 5 2 0 0 0 0 13 12 1 0 0 0 0 14 11 2 0 0 0 0 15 9 2 0 0 0 0 16 9 1 0 0 0 0 17 4 1 0 0 0 0 18 21 1 0 0 0 0 19 2 1 0 0 0 0 20 2 1 0 0 0 0 21 16 2 0 0 0 0 22 15 1 0 0 0 0 23 18 1 0 0 0 0 24 19 1 0 0 0 0 25 20 1 0 0 0 0 26 25 1 0 0 0 0 14 8 1 0 0 0 0 24 26 1 0 0 0 0 18 22 2 0 0 0 0 M END > (S0931) S0931 > (S0931) 1-{[(4'-chloro[1,1'-biphenyl]-4-yl)sulfonyl]amino}cyclohexanecarboxylic acid > (S0931) 885269-38-5 > (S0931) AC; HA; BP; SA > (S0931) cyclohexanecarboxylic acid, 1-[[(4'-chloro[1,1'-biphenyl]-4-yl)sulfonyl]amino]- > (S0931) true $$$$ -ISIS- 11270914432D 27 29 0 0 0 0 0 0 0 0999 V2000 3.9042 1.0708 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.1542 0.7458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 2.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 1.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 0.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9417 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 2.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7625 2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5167 2.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9125 2.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6167 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0417 3.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 3.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4667 3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8042 3.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3750 2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2250 3.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3125 4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 17 1 0 0 0 0 8 13 2 0 0 0 0 9 8 1 0 0 0 0 10 4 2 0 0 0 0 11 3 1 0 0 0 0 12 3 2 0 0 0 0 13 12 1 0 0 0 0 14 11 2 0 0 0 0 15 2 1 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 18 9 2 0 0 0 0 19 9 1 0 0 0 0 20 4 1 0 0 0 0 21 24 1 0 0 0 0 22 15 2 0 0 0 0 23 15 1 0 0 0 0 24 19 2 0 0 0 0 25 18 1 0 0 0 0 26 21 1 0 0 0 0 27 26 1 0 0 0 0 14 8 1 0 0 0 0 16 7 2 0 0 0 0 21 25 2 0 0 0 0 M END > (S0937) S0937 > (S0937) 4-{[(4'-methoxy[1,1'-biphenyl]-4-yl)sulfonyl]amino}benzoic acid > (S0937) 885269-42-1 > (S0937) AC; BP; SA > (S0937) benzoic acid, 4-[[(4'-methoxy[1,1'-biphenyl]-4-yl)sulfonyl]amino]- > (S0937) true $$$$ -ISIS- 11270914432D 28 30 0 0 0 0 0 0 0 0999 V2000 4.7750 3.2083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.0625 2.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 3.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 3.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 2.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9250 4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6375 4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -0.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2125 3.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2042 4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9250 3.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3500 4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6375 5.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 0.7083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0667 5.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3500 6.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0667 4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7875 6.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5042 5.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 16 2 0 0 0 0 8 13 2 0 0 0 0 9 8 1 0 0 0 0 10 4 2 0 0 0 0 11 3 1 0 0 0 0 12 3 2 0 0 0 0 13 12 1 0 0 0 0 14 11 2 0 0 0 0 15 23 2 0 0 0 0 16 24 1 0 0 0 0 17 9 2 0 0 0 0 18 9 1 0 0 0 0 19 2 1 0 0 0 0 20 4 1 0 0 0 0 21 19 1 0 0 0 0 22 25 1 0 0 0 0 23 21 1 0 0 0 0 24 21 2 0 0 0 0 25 18 2 0 0 0 0 26 17 1 0 0 0 0 27 22 1 0 0 0 0 28 27 1 0 0 0 0 14 8 1 0 0 0 0 7 15 1 0 0 0 0 22 26 2 0 0 0 0 M END > (S0938) S0938 > (S0938) 4-({[(4'-methoxy[1,1'-biphenyl]-4-yl)sulfonyl]amino}methyl)benzoic acid > (S0938) 885269-44-3 > (S0938) AC; BP; SA > (S0938) benzoic acid, 4-[[[(4'-methoxy[1,1'-biphenyl]-4-yl)sulfonyl]amino]methyl]- > (S0938) true $$$$ -ISIS- 11270914432D 27 29 0 0 0 0 0 0 0 0999 V2000 0.9417 -1.1542 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.4833 -1.1500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2250 -0.7417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -0.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 -1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8833 -0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -3.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 0.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1958 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5125 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -4.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -4.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1958 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 13 2 0 0 0 0 9 8 1 0 0 0 0 10 4 2 0 0 0 0 11 5 1 0 0 0 0 12 5 2 0 0 0 0 13 12 1 0 0 0 0 14 11 2 0 0 0 0 15 9 2 0 0 0 0 16 9 1 0 0 0 0 17 4 1 0 0 0 0 18 2 1 0 0 0 0 19 2 1 0 0 0 0 20 21 1 0 0 0 0 21 16 2 0 0 0 0 22 15 1 0 0 0 0 23 20 1 0 0 0 0 24 23 1 0 0 0 0 25 18 1 0 0 0 0 26 19 1 0 0 0 0 27 26 1 0 0 0 0 14 8 1 0 0 0 0 27 25 1 0 0 0 0 20 22 2 0 0 0 0 M END > (S0942) S0942 > (S0942) 1-{[(4'-methoxy[1,1'-biphenyl]-4-yl)sulfonyl]amino}cyclohexanecarboxylic acid > (S0942) 885269-48-7 > (S0942) AC; BP; SA > (S0942) cyclohexanecarboxylic acid, 1-[[(4'-methoxy[1,1'-biphenyl]-4-yl)sulfonyl]amino]- > (S0942) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 2.4042 1.3375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.9792 1.3250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6917 1.7458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 2.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 2.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2792 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 1 0 0 0 0 9 4 2 0 0 0 0 10 5 2 0 0 0 0 11 8 2 0 0 0 0 12 5 1 0 0 0 0 13 9 1 0 0 0 0 14 2 1 0 0 0 0 15 2 1 0 0 0 0 16 13 2 0 0 0 0 17 8 1 0 0 0 0 18 13 1 0 0 0 0 19 14 1 0 0 0 0 20 15 1 0 0 0 0 21 20 1 0 0 0 0 11 16 1 0 0 0 0 21 19 1 0 0 0 0 M END > (S0949) S0949 > (S0949) 1-{[(2,5-dimethylphenyl)sulfonyl]amino}cyclohexanecarboxylic acid > (S0949) 690646-16-3 > (S0949) AC; SA > (S0949) cyclohexanecarboxylic acid, 1-[[(2,5-dimethylphenyl)sulfonyl]amino]- > (S0949) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 2.4125 1.3375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.1667 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 1.7458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 1.3250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2500 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 2.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 0.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 2.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2792 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 2 2 0 0 0 0 7 4 1 0 0 0 0 8 6 1 0 0 0 0 9 5 2 0 0 0 0 10 1 2 0 0 0 0 11 1 2 0 0 0 0 12 8 2 0 0 0 0 13 7 2 0 0 0 0 14 7 1 0 0 0 0 15 4 1 0 0 0 0 16 4 1 0 0 0 0 17 5 1 0 0 0 0 18 6 1 0 0 0 0 19 8 1 0 0 0 0 20 9 1 0 0 0 0 21 16 1 0 0 0 0 22 15 1 0 0 0 0 23 21 1 0 0 0 0 9 12 1 0 0 0 0 22 23 1 0 0 0 0 M END > (S0956) S0956 > (S0956) 1-{[(2,3,5,6-tetramethylphenyl)sulfonyl]amino}cyclohexanecarboxylic acid > (S0956) 885269-54-5 > (S0956) AC; SA > (S0956) cyclohexanecarboxylic acid, 1-[[(2,3,5,6-tetramethylphenyl)sulfonyl]amino]- > (S0956) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 2.4125 1.3375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.9792 1.3250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6917 1.7458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 2.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 0.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4417 -0.0292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6875 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 2.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 10 4 2 0 0 0 0 11 5 2 0 0 0 0 12 5 1 0 0 0 0 13 12 2 0 0 0 0 14 11 1 0 0 0 0 15 4 1 0 0 0 0 16 2 1 0 0 0 0 17 2 1 0 0 0 0 18 8 1 0 0 0 0 19 8 1 0 0 0 0 20 8 1 0 0 0 0 21 16 1 0 0 0 0 22 17 1 0 0 0 0 23 22 1 0 0 0 0 9 14 2 0 0 0 0 23 21 1 0 0 0 0 M END > (S0963) S0963 > (S0963) 1-({[4-(tert-butyl)phenyl]sulfonyl}amino)cyclohexanecarboxylic acid > (S0963) 885269-57-8 > (S0963) AC; SA > (S0963) cyclohexanecarboxylic acid, 1-[[[4-(1,1-dimethylethyl)phenyl]sulfonyl]amino]- > (S0963) true $$$$ -ISIS- 11270914432D 23 25 0 0 0 0 0 0 0 0999 V2000 1.1792 0.7500 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.9417 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 1.1625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3958 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 0.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 1.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 1.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3958 -1.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2458 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1083 -0.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2458 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 9 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 1 0 0 0 0 9 14 2 0 0 0 0 10 5 2 0 0 0 0 11 3 1 0 0 0 0 12 4 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 2 1 0 0 0 0 16 5 1 0 0 0 0 17 11 1 0 0 0 0 18 11 2 0 0 0 0 19 15 2 0 0 0 0 20 8 2 0 0 0 0 21 19 1 0 0 0 0 22 12 1 0 0 0 0 23 22 2 0 0 0 0 9 13 1 0 0 0 0 21 12 2 0 0 0 0 23 20 1 0 0 0 0 M END > (S0969) S0969 > (S0969) 4-[(8-quinolinylsulfonyl)amino]benzoic acid > (S0969) 116834-64-1 > (S0969) AC; HC; SA; Q > (S0969) benzoic acid, 4-[(8-quinolinylsulfonyl)amino]- > (S0969) true $$$$ -ISIS- 11270914432D 24 26 0 0 0 0 0 0 0 0999 V2000 1.9375 1.3750 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.0042 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9375 2.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6375 0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 1.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 1.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 0.6583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6375 0.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 2.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3500 1.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5125 2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5125 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 9 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 3 1 0 0 0 0 9 13 1 0 0 0 0 10 5 2 0 0 0 0 11 3 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 4 1 0 0 0 0 15 2 1 0 0 0 0 16 5 1 0 0 0 0 17 14 1 0 0 0 0 18 17 2 0 0 0 0 19 17 1 0 0 0 0 20 15 2 0 0 0 0 21 8 2 0 0 0 0 22 20 1 0 0 0 0 23 11 1 0 0 0 0 24 23 2 0 0 0 0 22 11 2 0 0 0 0 9 12 2 0 0 0 0 24 21 1 0 0 0 0 M END > (S0970) S0970 > (S0970) 4-{[(8-quinolinylsulfonyl)amino]methyl}benzoic acid > (S0970) 885269-60-3 > (S0970) AC; HC; SA; Q > (S0970) benzoic acid, 4-[[(8-quinolinylsulfonyl)amino]methyl]- > (S0970) true $$$$ -ISIS- 11270914432D 23 25 0 0 0 0 0 0 0 0999 V2000 1.3417 0.1500 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.0917 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 0.1375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6167 0.5583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 0.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 -0.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 0.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 1.1208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4958 0.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 -0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 1.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7958 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9417 -1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7958 -1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 -1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 3 1 0 0 0 0 7 1 2 0 0 0 0 8 1 2 0 0 0 0 9 5 1 0 0 0 0 10 6 2 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 13 2 1 0 0 0 0 14 3 1 0 0 0 0 15 3 1 0 0 0 0 16 13 2 0 0 0 0 17 9 2 0 0 0 0 18 16 1 0 0 0 0 19 11 1 0 0 0 0 20 15 1 0 0 0 0 21 14 1 0 0 0 0 22 19 2 0 0 0 0 23 20 1 0 0 0 0 18 11 2 0 0 0 0 21 23 1 0 0 0 0 22 17 1 0 0 0 0 M END > (S0974) S0974 > (S0974) 1-[(8-quinolinylsulfonyl)amino]cyclohexanecarboxylic acid > (S0974) 274686-05-4 > (S0974) AC; HC; SA; Q > (S0974) cyclohexanecarboxylic acid, 1-[(8-quinolinylsulfonyl)amino]- > (S0974) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 4.0417 -0.6292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.6250 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 -1.8000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2542 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4125 0.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -3.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -2.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0042 0.3125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1125 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 2 2 0 0 0 0 8 3 2 0 0 0 0 9 6 1 0 0 0 0 10 5 1 0 0 0 0 11 3 1 0 0 0 0 12 2 1 0 0 0 0 13 12 1 0 0 0 0 14 11 1 0 0 0 0 15 14 1 0 0 0 0 10 4 1 0 0 0 0 M END > (S0980) S0980 > (S0980) ethyl 1-(2-chloroacetyl)-4-piperidinecarboxylate > (S0980) 318280-71-6 > (S0980) AC; AK; HA; HC; PD > (S0980) true $$$$ -ISIS- 11270914432D 27 29 0 0 0 0 0 0 0 0999 V2000 2.4542 -0.7042 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.8667 -1.2875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 -0.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -1.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -3.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0417 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 0.9583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7542 0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 -4.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -2.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4792 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7667 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4875 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 9 16 1 0 0 0 0 10 2 1 0 0 0 0 11 10 1 0 0 0 0 12 4 2 0 0 0 0 13 8 1 0 0 0 0 14 3 1 0 0 0 0 15 3 2 0 0 0 0 16 19 2 0 0 0 0 17 4 1 0 0 0 0 18 14 2 0 0 0 0 19 15 1 0 0 0 0 20 21 2 0 0 0 0 21 23 1 0 0 0 0 22 8 2 0 0 0 0 23 10 2 0 0 0 0 24 13 1 0 0 0 0 25 13 2 0 0 0 0 26 22 1 0 0 0 0 27 26 2 0 0 0 0 18 16 1 0 0 0 0 7 20 1 0 0 0 0 25 27 1 0 0 0 0 M END > (S0989) S0989 > (S0989) 3-[4-(2-methylphenoxy)phenylsulfonamido]benzoic acid > (S0989) 612045-19-9 > (S0989) AC; BP; SA > (S0989) true $$$$ -ISIS- 11270914432D 27 29 0 0 0 0 0 0 0 0999 V2000 0.3625 -1.7417 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.2333 -2.3250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -4.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -1.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 -2.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -0.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 -3.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 -3.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -3.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -5.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 -4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3875 -4.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5958 -3.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3917 -1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 9 16 1 0 0 0 0 10 2 1 0 0 0 0 11 10 1 0 0 0 0 12 4 2 0 0 0 0 13 8 1 0 0 0 0 14 3 1 0 0 0 0 15 3 2 0 0 0 0 16 19 2 0 0 0 0 17 4 1 0 0 0 0 18 13 1 0 0 0 0 19 15 1 0 0 0 0 20 14 2 0 0 0 0 21 22 2 0 0 0 0 22 24 1 0 0 0 0 23 8 2 0 0 0 0 24 10 2 0 0 0 0 25 13 2 0 0 0 0 26 23 1 0 0 0 0 27 26 2 0 0 0 0 20 16 1 0 0 0 0 7 21 1 0 0 0 0 25 27 1 0 0 0 0 M END > (S0990) S0990 > (S0990) 3-[4-(2-chlorophenoxy)phenylsulfonamido]benzoic acid > (S0990) 606944-47-2 > (S0990) AC; HA; BP; SA > (S0990) true $$$$ -ISIS- 11270914432D 28 30 0 0 0 0 0 0 0 0999 V2000 0.3625 -1.7500 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.2208 -2.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -4.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 -1.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -0.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 -3.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 -3.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 -5.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 0.7583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 -3.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3917 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 9 16 1 0 0 0 0 10 2 1 0 0 0 0 11 10 1 0 0 0 0 12 4 2 0 0 0 0 13 8 1 0 0 0 0 14 3 1 0 0 0 0 15 3 2 0 0 0 0 16 19 2 0 0 0 0 17 4 1 0 0 0 0 18 14 2 0 0 0 0 19 15 1 0 0 0 0 20 13 1 0 0 0 0 21 22 2 0 0 0 0 22 24 1 0 0 0 0 23 8 2 0 0 0 0 24 10 2 0 0 0 0 25 13 2 0 0 0 0 26 20 1 0 0 0 0 27 23 1 0 0 0 0 28 27 2 0 0 0 0 18 16 1 0 0 0 0 7 21 1 0 0 0 0 25 28 1 0 0 0 0 M END > (S0991) S0991 > (S0991) 3-[4-(2-methoxyphenoxy)phenylsulfonamido]benzoic acid > (S0991) 612044-42-5 > (S0991) AC; BP; SA > (S0991) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 3.1292 0.3583 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.7042 -2.1250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9542 0.3708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 3.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 0.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1250 1.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3500 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 3.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 -1.8167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 -2.9750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 3.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 7 1 2 0 0 0 0 8 1 2 0 0 0 0 9 4 1 0 0 0 0 10 12 2 0 0 0 0 11 3 1 0 0 0 0 12 11 1 0 0 0 0 13 5 2 0 0 0 0 14 2 1 0 0 0 0 15 2 1 0 0 0 0 16 2 1 0 0 0 0 17 5 1 0 0 0 0 18 4 2 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 18 1 0 0 0 0 22 23 1 0 0 0 0 23 11 2 0 0 0 0 6 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > (S0992) S0992 > (S0992) 3-(3-trifluoromethylphenylsulfonamido)benzoic acid > (S0992) 613657-60-6 > (S0992) AC; FL; SA > (S0992) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 2.1917 -0.1375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.2042 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -0.1292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 2.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 0.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 -0.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 2.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4375 3.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -0.9542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 10 2 0 0 0 0 8 2 2 0 0 0 0 9 3 1 0 0 0 0 10 9 1 0 0 0 0 11 4 2 0 0 0 0 12 4 1 0 0 0 0 13 8 1 0 0 0 0 14 2 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 9 2 0 0 0 0 18 8 1 0 0 0 0 19 14 2 0 0 0 0 20 19 1 0 0 0 0 20 18 2 0 0 0 0 7 15 1 0 0 0 0 M END > (S0993) S0993 > (S0993) 3-(2-fluorophenylsulfonamido)benzoic acid > (S0993) 612041-66-4 > (S0993) AC; FL; SA > (S0993) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 2.5417 -0.1375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.5500 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -0.1292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 2.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 0.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 -0.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7750 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7750 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 2.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 3.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 -0.9667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9792 -0.9542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 11 2 0 0 0 0 8 2 2 0 0 0 0 9 2 1 0 0 0 0 10 3 1 0 0 0 0 11 10 1 0 0 0 0 12 4 2 0 0 0 0 13 4 1 0 0 0 0 14 9 1 0 0 0 0 15 8 1 0 0 0 0 16 17 2 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 19 8 1 0 0 0 0 20 9 2 0 0 0 0 21 10 2 0 0 0 0 19 18 2 0 0 0 0 7 16 1 0 0 0 0 M END > (S0994) S0994 > (S0994) 3-(2,6-dichlorophenylsulfonamido)benzoic acid > (S0994) 613658-25-6 > (S0994) AC; HA; SA > (S0994) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 2.1292 -0.0667 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.9542 -0.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 -0.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 3.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 -2.5500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 10 2 0 0 0 0 8 3 2 0 0 0 0 9 2 1 0 0 0 0 10 9 1 0 0 0 0 11 4 2 0 0 0 0 12 8 1 0 0 0 0 13 4 1 0 0 0 0 14 12 1 0 0 0 0 15 3 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 18 15 2 0 0 0 0 19 9 2 0 0 0 0 20 18 1 0 0 0 0 20 12 2 0 0 0 0 7 16 1 0 0 0 0 M END > (S0995) S0995 > (S0995) 3-(3-chlorophenylsulfonamido)benzoic acid > (S0995) 749884-42-2 > (S0995) AC; HA; SA > (S0995) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 1.9167 -0.0042 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.7375 -0.0042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 0.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 -0.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 2.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 3.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9792 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 9 2 0 0 0 0 8 2 1 0 0 0 0 9 8 1 0 0 0 0 10 3 2 0 0 0 0 11 4 2 0 0 0 0 12 4 1 0 0 0 0 13 10 1 0 0 0 0 14 3 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 14 2 0 0 0 0 18 8 2 0 0 0 0 19 17 1 0 0 0 0 20 13 1 0 0 0 0 19 13 2 0 0 0 0 7 15 1 0 0 0 0 M END > (S0996) S0996 > (S0996) 3-(3-methylphenylsulfonamido)benzoic acid > (S0996) 885269-71-6 > (S0996) AC; SA > (S0996) true $$$$ -ISIS- 11270914432D 24 25 0 0 0 0 0 0 0 0999 V2000 1.7917 0.3583 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.5167 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -2.1250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8000 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 0.3708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 3.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 0.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 1.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 3.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0875 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -2.5042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -2.9750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -1.8167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0875 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 3.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -2.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 11 1 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 19 1 0 0 0 0 11 13 2 0 0 0 0 12 6 1 0 0 0 0 13 12 1 0 0 0 0 14 7 2 0 0 0 0 15 4 1 0 0 0 0 16 3 1 0 0 0 0 17 3 1 0 0 0 0 18 3 1 0 0 0 0 19 15 2 0 0 0 0 20 7 1 0 0 0 0 21 10 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 12 2 0 0 0 0 10 2 2 0 0 0 0 11 22 1 0 0 0 0 M END > (S0997) S0997 > (S0997) 3-(4-chloro-3-trifluoromethylphenylsulfonamido)benzoic acid > (S0997) 612041-76-6 > (S0997) AC; FL; HA; SA > (S0997) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 2.1292 0.3458 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.1417 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 0.3583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 3.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 1.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 0.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 2.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 3.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 -2.1375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 3.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -2.9625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 2.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 1.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 9 1 0 0 0 0 6 4 1 0 0 0 0 7 1 2 0 0 0 0 8 1 2 0 0 0 0 9 12 2 0 0 0 0 10 15 1 0 0 0 0 11 3 1 0 0 0 0 12 11 1 0 0 0 0 13 5 2 0 0 0 0 14 2 1 0 0 0 0 15 14 2 0 0 0 0 16 6 1 0 0 0 0 17 5 1 0 0 0 0 18 10 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 11 2 0 0 0 0 6 10 2 0 0 0 0 9 19 1 0 0 0 0 M END > (S0998) S0998 > (S0998) 3-(3-chloro-4-fluorophenylsulfonamido)benzoic acid > (S0998) 612043-03-5 > (S0998) AC; FL; HA; SA > (S0998) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 1.9167 0.4083 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.7375 0.4083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 0.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 1.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 3.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 3.9833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 -2.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9792 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 10 2 0 0 0 0 8 3 2 0 0 0 0 9 2 1 0 0 0 0 10 9 1 0 0 0 0 11 4 2 0 0 0 0 12 8 1 0 0 0 0 13 4 1 0 0 0 0 14 12 1 0 0 0 0 15 3 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 18 15 2 0 0 0 0 19 9 2 0 0 0 0 20 18 1 0 0 0 0 21 14 1 0 0 0 0 12 20 2 0 0 0 0 7 16 1 0 0 0 0 M END > (S0999) S0999 > (S0999) 3-(3-methoxyphenylsulfonamido)benzoic acid > (S0999) 885269-74-9 > (S0999) AC; SA > (S0999) true $$$$ -ISIS- 11270914432D 26 28 0 0 0 0 0 0 0 0999 V2000 4.6167 -1.3542 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.2042 -2.0667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -3.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 -0.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -3.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4500 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0917 -2.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 -1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 0.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0792 -4.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 0.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4417 -4.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -4.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 -3.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 9 2 0 0 0 0 8 2 1 0 0 0 0 9 8 1 0 0 0 0 10 4 2 0 0 0 0 11 3 1 0 0 0 0 12 3 2 0 0 0 0 13 14 1 0 0 0 0 14 17 2 0 0 0 0 15 4 1 0 0 0 0 16 11 2 0 0 0 0 17 12 1 0 0 0 0 18 13 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 8 2 0 0 0 0 22 18 2 0 0 0 0 23 18 1 0 0 0 0 24 22 1 0 0 0 0 25 23 2 0 0 0 0 26 25 1 0 0 0 0 14 16 1 0 0 0 0 7 19 1 0 0 0 0 24 26 2 0 0 0 0 M END > (S1000) S1000 > (S1000) 3-(4-phenoxyphenylsulfonamido)benzoic acid > (S1000) 885269-77-2 > (S1000) AC; BP; SA > (S1000) true $$$$ -ISIS- 11270914432D 20 21 0 0 0 0 0 0 0 0999 V2000 2.1917 -0.0667 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.0167 -0.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 -0.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 3.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -2.5500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 -2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 10 2 0 0 0 0 8 3 2 0 0 0 0 9 2 1 0 0 0 0 10 9 1 0 0 0 0 11 4 2 0 0 0 0 12 8 1 0 0 0 0 13 4 1 0 0 0 0 14 12 1 0 0 0 0 15 3 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 18 15 2 0 0 0 0 19 9 2 0 0 0 0 20 18 1 0 0 0 0 20 12 2 0 0 0 0 7 16 1 0 0 0 0 M END > (S1001) S1001 > (S1001) 3-(3-fluorophenylsulfonamido)benzoic acid > (S1001) 885269-80-7 > (S1001) AC; FL; SA > (S1001) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 2.4792 -0.1375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.4875 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 -0.1292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 2.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 0.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 -0.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 2.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 3.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 -0.9667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -0.9542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 11 2 0 0 0 0 8 2 2 0 0 0 0 9 2 1 0 0 0 0 10 3 1 0 0 0 0 11 10 1 0 0 0 0 12 4 2 0 0 0 0 13 4 1 0 0 0 0 14 9 1 0 0 0 0 15 8 1 0 0 0 0 16 17 2 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 19 8 1 0 0 0 0 20 9 2 0 0 0 0 21 10 2 0 0 0 0 19 18 2 0 0 0 0 7 16 1 0 0 0 0 M END > (S1002) S1002 > (S1002) 3-(2,6-difluorophenylsulfonamido)benzoic acid > (S1002) 885269-82-9 > (S1002) AC; FL; SA > (S1002) true $$$$ -ISIS- 11270914432D 26 28 0 0 0 0 0 0 0 0999 V2000 1.5792 1.7375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.3167 2.0958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 0.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 2.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 1.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 2.7083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0333 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 1.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7833 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1708 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8458 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3792 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9417 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6000 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 11 2 0 0 0 0 8 2 1 0 0 0 0 9 15 2 0 0 0 0 10 9 1 0 0 0 0 11 8 1 0 0 0 0 12 4 2 0 0 0 0 13 3 1 0 0 0 0 14 3 2 0 0 0 0 15 14 1 0 0 0 0 16 13 2 0 0 0 0 17 10 2 0 0 0 0 18 10 1 0 0 0 0 19 4 1 0 0 0 0 20 17 1 0 0 0 0 21 18 2 0 0 0 0 22 21 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 8 2 0 0 0 0 26 22 1 0 0 0 0 16 9 1 0 0 0 0 7 23 1 0 0 0 0 22 20 2 0 0 0 0 M END > (S1003) S1003 > (S1003) 3-[4-(4-methylphenyl)phenylsulfonamido]benzoic acid > (S1003) 885269-85-2 > (S1003) AC; BP; SA > (S1003) true $$$$ -ISIS- 11270914432D 26 28 0 0 0 0 0 0 0 0999 V2000 2.1042 2.0375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.8542 2.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 1.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 2.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 2.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4000 1.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3250 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7250 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1583 -0.3875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 11 2 0 0 0 0 8 2 1 0 0 0 0 9 15 2 0 0 0 0 10 9 1 0 0 0 0 11 8 1 0 0 0 0 12 4 2 0 0 0 0 13 3 1 0 0 0 0 14 3 2 0 0 0 0 15 14 1 0 0 0 0 16 13 2 0 0 0 0 17 10 2 0 0 0 0 18 10 1 0 0 0 0 19 4 1 0 0 0 0 20 22 1 0 0 0 0 21 17 1 0 0 0 0 22 18 2 0 0 0 0 23 20 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 8 2 0 0 0 0 16 9 1 0 0 0 0 7 24 1 0 0 0 0 20 21 2 0 0 0 0 M END > (S1004) S1004 > (S1004) 3-[4-(4-chlorophenyl)phenylsulfonamido]benzoic acid > (S1004) 885269-88-5 > (S1004) AC; BP; SA > (S1004) true $$$$ -ISIS- 11270914432D 27 29 0 0 0 0 0 0 0 0999 V2000 3.6167 2.3958 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.3417 2.7833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2042 2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 1.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 3.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4792 2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0417 2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2167 3.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 0.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4625 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9042 2.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 -0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 -0.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4667 1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7375 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 11 2 0 0 0 0 8 2 1 0 0 0 0 9 15 2 0 0 0 0 10 9 1 0 0 0 0 11 8 1 0 0 0 0 12 4 2 0 0 0 0 13 3 1 0 0 0 0 14 3 2 0 0 0 0 15 14 1 0 0 0 0 16 13 2 0 0 0 0 17 10 2 0 0 0 0 18 10 1 0 0 0 0 19 4 1 0 0 0 0 20 22 1 0 0 0 0 21 17 1 0 0 0 0 22 18 2 0 0 0 0 23 20 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 8 2 0 0 0 0 27 23 1 0 0 0 0 16 9 1 0 0 0 0 7 24 1 0 0 0 0 20 21 2 0 0 0 0 M END > (S1005) S1005 > (S1005) 3-[4-(4-methoxyphenyl)phenylsulfonamido]benzoic acid > (S1005) 885269-91-0 > (S1005) AC; BP; SA > (S1005) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 2.1750 1.3708 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.1750 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 2.1083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 1.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 2.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4625 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6292 2.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 1.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4625 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9500 2.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 -1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 3.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 3.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 11 2 0 0 0 0 8 2 1 0 0 0 0 9 2 2 0 0 0 0 10 3 1 0 0 0 0 11 10 1 0 0 0 0 12 4 2 0 0 0 0 13 8 2 0 0 0 0 14 4 1 0 0 0 0 15 9 1 0 0 0 0 16 15 2 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 10 2 0 0 0 0 20 8 1 0 0 0 0 21 15 1 0 0 0 0 13 16 1 0 0 0 0 7 17 1 0 0 0 0 M END > (S1006) S1006 > (S1006) 3-(2,5-dimethylphenylsulfonamido)benzoic acid > (S1006) 727704-68-9 > (S1006) AC; SA > (S1006) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 2.5042 0.1958 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.5042 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 0.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 0.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 0.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 0.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6208 1.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9375 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -2.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 2.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 2 1 0 0 0 0 6 5 2 0 0 0 0 7 4 1 0 0 0 0 8 12 1 0 0 0 0 9 1 2 0 0 0 0 10 1 2 0 0 0 0 11 6 1 0 0 0 0 12 14 2 0 0 0 0 13 3 1 0 0 0 0 14 13 1 0 0 0 0 15 8 2 0 0 0 0 16 8 1 0 0 0 0 17 4 1 0 0 0 0 18 5 1 0 0 0 0 19 6 1 0 0 0 0 20 7 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 13 2 0 0 0 0 11 7 2 0 0 0 0 12 21 1 0 0 0 0 M END > (S1007) S1007 > (S1007) 3-(2,3,5,6-tetramethylphenylsulfonamido)benzoic acid > (S1007) 838818-53-4 > (S1007) AC; SA > (S1007) true $$$$ -ISIS- 11270914432D 23 24 0 0 0 0 0 0 0 0999 V2000 2.5042 0.1958 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.5792 0.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 0.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 0.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -3.1042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5042 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 0.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6208 1.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 2.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 9 15 1 0 0 0 0 10 2 1 0 0 0 0 11 10 1 0 0 0 0 12 4 2 0 0 0 0 13 3 2 0 0 0 0 14 3 1 0 0 0 0 15 14 2 0 0 0 0 16 13 1 0 0 0 0 17 4 1 0 0 0 0 18 19 2 0 0 0 0 19 23 1 0 0 0 0 20 8 1 0 0 0 0 21 8 1 0 0 0 0 22 8 1 0 0 0 0 23 10 2 0 0 0 0 9 16 2 0 0 0 0 7 18 1 0 0 0 0 M END > (S1008) S1008 > (S1008) 3-[4-(tert-butyl)phenylsulfonamido]benzoic acid > (S1008) 881819-36-9 > (S1008) AC; SA > (S1008) true $$$$ -ISIS- 11270914432D 23 25 0 0 0 0 0 0 0 0999 V2000 2.5375 0.8125 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.5375 -0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 1.5583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 0.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 0.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 -0.0042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 1.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5875 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 3.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 2.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 8 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 11 2 0 0 0 0 9 4 1 0 0 0 0 10 3 1 0 0 0 0 11 10 1 0 0 0 0 12 5 2 0 0 0 0 13 4 1 0 0 0 0 14 2 1 0 0 0 0 15 5 1 0 0 0 0 16 18 2 0 0 0 0 17 14 2 0 0 0 0 18 20 1 0 0 0 0 19 9 2 0 0 0 0 20 10 2 0 0 0 0 21 17 1 0 0 0 0 22 13 1 0 0 0 0 23 22 2 0 0 0 0 21 13 2 0 0 0 0 8 16 1 0 0 0 0 23 19 1 0 0 0 0 M END > (S1009) S1009 > (S1009) 3-(8-quinolylsulfonamido)benzoic acid > (S1009) 209173-94-4 > (S1009) AC; HC; SA; Q > (S1009) true $$$$ -ISIS- 11270914432D 11 11 0 0 0 0 0 0 0 0999 V2000 1.5208 0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5208 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2333 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 2.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -0.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 0.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 -0.3667 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 2 2 0 0 0 0 6 3 2 0 0 0 0 7 9 2 0 0 0 0 8 2 1 0 0 0 0 9 4 1 0 0 0 0 10 3 1 0 0 0 0 11 7 1 0 0 0 0 7 5 1 0 0 0 0 M END > (S1537) S1537 > (S1537) benzoic acid, 2-amino-4-bromo- > (S1537) 20776-50-5 > (S1537) AC; AM > (S1537) true $$$$ -ISIS- 11270914432D 19 21 0 0 0 0 0 0 0 0999 V2000 2.4667 0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3875 -0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 -0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7167 -0.0042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 0.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5583 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 1.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -0.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8958 0.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 -1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3875 -1.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 -1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 13 2 0 0 0 0 6 1 1 0 0 0 0 7 3 2 0 0 0 0 8 1 2 0 0 0 0 9 10 1 0 0 0 0 10 2 1 0 0 0 0 11 12 2 0 0 0 0 12 2 1 0 0 0 0 13 8 1 0 0 0 0 14 6 2 0 0 0 0 15 3 1 0 0 0 0 16 6 1 0 0 0 0 17 4 1 0 0 0 0 18 17 2 0 0 0 0 19 18 1 0 0 0 0 7 5 1 0 0 0 0 19 10 2 0 0 0 0 9 11 1 0 0 0 0 M END > (S1543) S1543 > (S1543) benzoic acid, 2-amino-4-(1H-indol-4-yl)- > (S1543) 948006-00-6 > (S1543) AC; AM; IN > (S1543) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 2.4208 1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1333 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 -0.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 2.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6125 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 -0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 0.1750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 1.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 6 1 2 0 0 0 0 7 2 2 0 0 0 0 8 4 1 0 0 0 0 9 4 2 0 0 0 0 10 6 1 0 0 0 0 11 3 2 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 14 2 1 0 0 0 0 15 3 1 0 0 0 0 7 5 1 0 0 0 0 12 13 2 0 0 0 0 M END > (S1544) S1544 > (S1544) benzoic acid, 2-amino-4-(2-furanyl)- > (S1544) 861389-78-8 > (S1544) AC; AM; FU > (S1544) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 2.0458 1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0458 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7583 1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -0.7667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 2.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 0.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 1.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 6 1 2 0 0 0 0 7 2 2 0 0 0 0 8 4 1 0 0 0 0 9 4 2 0 0 0 0 10 6 1 0 0 0 0 11 8 1 0 0 0 0 12 3 2 0 0 0 0 13 9 1 0 0 0 0 14 2 1 0 0 0 0 15 3 1 0 0 0 0 7 5 1 0 0 0 0 11 13 2 0 0 0 0 M END > (S1545) S1545 > (S1545) benzoic acid, 2-amino-4-(2-thienyl)- > (S1545) 948006-04-0 > (S1545) AC; AM > (S1545) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 1.8792 1.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2625 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 -0.6792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 1.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5708 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 2.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 0.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 1.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 11 2 0 0 0 0 6 1 2 0 0 0 0 7 2 2 0 0 0 0 8 9 1 0 0 0 0 9 4 2 0 0 0 0 10 4 1 0 0 0 0 11 6 1 0 0 0 0 12 10 2 0 0 0 0 13 3 2 0 0 0 0 14 2 1 0 0 0 0 15 3 1 0 0 0 0 7 5 1 0 0 0 0 8 12 1 0 0 0 0 M END > (S1546) S1546 > (S1546) benzoic acid, 2-amino-4-(3-thienyl)- > (S1546) 1096770-86-3 > (S1546) AC; AM > (S1546) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 1.1583 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1583 0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8708 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 0.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6958 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4125 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4125 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1292 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 2 2 0 0 0 0 6 8 2 0 0 0 0 7 6 1 0 0 0 0 8 4 1 0 0 0 0 9 3 2 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 2 1 0 0 0 0 13 3 1 0 0 0 0 14 11 2 0 0 0 0 15 10 1 0 0 0 0 16 14 1 0 0 0 0 17 16 1 0 0 0 0 5 6 1 0 0 0 0 16 15 2 0 0 0 0 M END > (S1547) S1547 > (S1547) [1,1'-biphenyl]-4-carboxylic acid, 3-amino-4'-methyl- > (S1547) 948006-08-4 > (S1547) AC; AM > (S1547) true $$$$ -ISIS- 11270914432D 19 21 0 0 0 0 0 0 0 0999 V2000 0.3417 -0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 -0.8500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4833 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4833 0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1958 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 -1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 -0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 2.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 -0.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9125 1.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7792 -0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7750 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1917 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 10 2 0 0 0 0 4 1 2 0 0 0 0 5 11 2 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 4 1 0 0 0 0 10 12 1 0 0 0 0 11 7 1 0 0 0 0 12 7 2 0 0 0 0 13 6 2 0 0 0 0 14 5 1 0 0 0 0 15 6 1 0 0 0 0 16 8 1 0 0 0 0 17 9 1 0 0 0 0 18 16 2 0 0 0 0 19 17 2 0 0 0 0 9 8 2 0 0 0 0 3 5 1 0 0 0 0 18 19 1 0 0 0 0 M END > (S1548) S1548 > (S1548) benzoic acid, 2-amino-4-(1-benzothiophen-2-yl)- > (S1548) 948006-12-0 > (S1548) AC; AM; BT > (S1548) true $$$$ -ISIS- 11270914432D 19 21 0 0 0 0 0 0 0 0999 V2000 2.0458 1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0458 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7583 1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5250 0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5250 -0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8000 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3167 -1.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3125 0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 2.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 -0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 -1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 0.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 1.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 14 2 0 0 0 0 5 4 1 0 0 0 0 6 9 1 0 0 0 0 7 1 2 0 0 0 0 8 2 2 0 0 0 0 9 5 2 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 12 10 1 0 0 0 0 13 6 1 0 0 0 0 14 7 1 0 0 0 0 15 3 2 0 0 0 0 16 5 1 0 0 0 0 17 16 2 0 0 0 0 18 2 1 0 0 0 0 19 3 1 0 0 0 0 8 4 1 0 0 0 0 6 10 2 0 0 0 0 12 11 1 0 0 0 0 M END > (S1549) S1549 > (S1549) benzoic acid, 2-amino-4-(5-benzofuranyl)- > (S1549) 948006-16-4 > (S1549) AC; AM; BF > (S1549) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 3.8625 1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 2.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1458 2.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1458 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4333 1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7208 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4333 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 3.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7208 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 0.6375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 1.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0083 -0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 -0.5917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 2 2 0 0 0 0 6 8 2 0 0 0 0 7 6 1 0 0 0 0 8 4 1 0 0 0 0 9 3 2 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 2 1 0 0 0 0 13 3 1 0 0 0 0 14 15 1 0 0 0 0 15 11 2 0 0 0 0 16 10 1 0 0 0 0 17 14 1 0 0 0 0 5 6 1 0 0 0 0 16 14 2 0 0 0 0 M END > (S1550) S1550 > (S1550) [1,1'-biphenyl]-4-carboxylic acid, 3-amino-4'-fluoro- > (S1550) 948006-20-0 > (S1550) AC; AM > (S1550) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 2.4333 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4333 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1458 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 2.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 -0.1792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 1.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1375 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1375 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8500 -1.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8500 -2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 2 2 0 0 0 0 6 8 2 0 0 0 0 7 6 1 0 0 0 0 8 4 1 0 0 0 0 9 3 2 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 2 1 0 0 0 0 13 3 1 0 0 0 0 14 15 1 0 0 0 0 15 11 2 0 0 0 0 16 10 1 0 0 0 0 17 14 1 0 0 0 0 18 17 1 0 0 0 0 5 6 1 0 0 0 0 16 14 2 0 0 0 0 M END > (S1551) S1551 > (S1551) [1,1'-biphenyl]-4-carboxylic acid, 3-amino-4'-methoxy- > (S1551) 861389-74-4 > (S1551) AC; AM > (S1551) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 2.1833 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1833 0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 2.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 0.4458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 1.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3875 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3875 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 -0.7917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 2 2 0 0 0 0 6 8 2 0 0 0 0 7 6 1 0 0 0 0 8 4 1 0 0 0 0 9 3 2 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 2 1 0 0 0 0 13 3 1 0 0 0 0 14 15 1 0 0 0 0 15 11 2 0 0 0 0 16 10 1 0 0 0 0 17 14 1 0 0 0 0 5 6 1 0 0 0 0 16 14 2 0 0 0 0 M END > (S1552) S1552 > (S1552) [1,1'-biphenyl]-4-carboxylic acid, 3-amino-4'-chloro- > (S1552) 948006-23-3 > (S1552) AC; AM > (S1552) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 3.3625 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3625 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 -0.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0750 -0.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 2.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 0.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2208 1.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 8 3 2 0 0 0 0 9 4 2 0 0 0 0 10 7 2 0 0 0 0 11 6 2 0 0 0 0 12 9 1 0 0 0 0 13 2 1 0 0 0 0 14 7 1 0 0 0 0 15 11 1 0 0 0 0 16 12 1 0 0 0 0 6 4 1 0 0 0 0 15 12 2 0 0 0 0 M END > (S1560) S1560 > (S1560) 6-hydroxy-4-methyl-2-oxo-2H-chromene-3-carboxylic acid > (S1560) 435297-35-1 > (S1560) AC; HC > (S1560) true $$$$ -ISIS- 11270914432D 14 14 0 0 0 0 0 0 0 0999 V2000 3.4792 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 -0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 2.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 -0.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 0.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 1.1958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 -0.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 -0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 3 1 0 0 0 0 7 6 2 0 0 0 0 8 4 2 0 0 0 0 9 2 1 0 0 0 0 10 4 1 0 0 0 0 11 6 1 0 0 0 0 12 7 1 0 0 0 0 13 12 1 0 0 0 0 14 11 1 0 0 0 0 7 5 1 0 0 0 0 M END > (S1566) S1566 > (S1566) 2-amino-4,5-dimethoxybenzoic acid > (S1566) 5653-40-7 > (S1566) AC; AM > (S1566) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 2.0667 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 1.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 -1.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 0.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 1.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 -0.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9250 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0625 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0625 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6417 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 8 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 4 2 0 0 0 0 9 6 2 0 0 0 0 10 7 2 0 0 0 0 11 3 1 0 0 0 0 12 6 1 0 0 0 0 13 7 1 0 0 0 0 14 4 1 0 0 0 0 15 8 1 0 0 0 0 16 13 1 0 0 0 0 17 14 1 0 0 0 0 18 17 1 0 0 0 0 19 16 1 0 0 0 0 2 5 2 0 0 0 0 18 15 1 0 0 0 0 M END > (S1569) S1569 > (S1569) 3-(ethoxycarbonyl)-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid > (S1569) 948006-26-6 > (S1569) AC > (S1569) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 2.3417 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6375 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6375 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6292 1.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0625 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 1.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 0.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7750 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 -1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 2 2 0 0 0 0 6 3 2 0 0 0 0 7 4 1 0 0 0 0 8 7 2 0 0 0 0 9 3 1 0 0 0 0 10 4 1 0 0 0 0 11 2 1 0 0 0 0 12 5 1 0 0 0 0 13 9 1 0 0 0 0 14 11 1 0 0 0 0 15 14 1 0 0 0 0 5 8 1 0 0 0 0 12 15 1 0 0 0 0 M END > (S1580) S1580 > (S1580) methyl 2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxylate > (S1580) 59604-96-5 > (S1580) AC > (S1580) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 3.2792 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 -2.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7125 -2.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 0.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4250 -2.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 -1.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 0.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7125 -3.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -2.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 -2.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 8 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 4 2 0 0 0 0 9 6 2 0 0 0 0 10 7 2 0 0 0 0 11 3 1 0 0 0 0 12 6 1 0 0 0 0 13 7 1 0 0 0 0 14 4 1 0 0 0 0 15 8 1 0 0 0 0 16 13 1 0 0 0 0 17 12 1 0 0 0 0 18 14 1 0 0 0 0 19 18 1 0 0 0 0 20 16 1 0 0 0 0 21 17 1 0 0 0 0 2 5 2 0 0 0 0 19 15 1 0 0 0 0 M END > (S1581) S1581 > (S1581) diethyl 2-hydroxy-5,6,7,8-tetrahydronaphthalene-1,3-dicarboxylate > (S1581) 23373-85-5 > (S1581) AC > (S1581) true $$$$ -ISIS- 11270914432D 13 13 0 0 0 0 0 0 0 0999 V2000 4.7667 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 -0.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9750 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -2.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -0.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 2 2 0 0 0 0 10 4 2 0 0 0 0 11 8 1 0 0 0 0 12 9 1 0 0 0 0 13 12 2 0 0 0 0 10 13 1 0 0 0 0 M END > (S1591) S1591 > (S1591) 3-(2-methoxyphenyl)propanoic acid > (S1591) 6342-77-4 > (S1591) AC; PP > (S1591) true $$$$ -ISIS- 11270914432D 13 13 0 0 0 0 0 0 0 0999 V2000 7.4292 -6.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0125 -6.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -6.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -6.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6500 -7.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -6.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 -6.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -6.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 -5.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -7.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -7.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -6.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 -5.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 6 1 0 0 0 0 5 1 1 0 0 0 0 6 8 1 0 0 0 0 7 4 2 0 0 0 0 8 3 1 0 0 0 0 9 7 1 0 0 0 0 10 11 1 0 0 0 0 11 6 2 0 0 0 0 12 10 2 0 0 0 0 13 9 1 0 0 0 0 7 12 1 0 0 0 0 M END > (S1592) S1592 > (S1592) 3-(3-methoxyphenyl)propanoic acid > (S1592) 10516-71-9 > (S1592) AC; PP > (S1592) true $$$$ -ISIS- 11270914432D 13 13 0 0 0 0 0 0 0 0999 V2000 7.4500 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8625 -2.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6167 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8625 -3.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2042 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -4.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 -4.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -3.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 10 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 4 2 0 0 0 0 10 9 1 0 0 0 0 11 8 2 0 0 0 0 12 5 1 0 0 0 0 13 12 1 0 0 0 0 11 5 1 0 0 0 0 M END > (S1593) S1593 > (S1593) 3-(4-methoxyphenyl)propanoic acid > (S1593) 1929-29-9 > (S1593) AC; PP > (S1593) true $$$$ -ISIS- 11270914432D 19 21 0 0 0 0 0 0 0 0999 V2000 4.4792 -3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -4.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2750 -3.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2792 -4.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8667 -4.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4792 -4.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4875 -5.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1125 -5.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -4.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 -1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 -1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 -5.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 5 2 0 0 0 0 7 1 1 0 0 0 0 8 10 1 0 0 0 0 9 8 2 0 0 0 0 10 7 1 0 0 0 0 11 8 1 0 0 0 0 12 2 2 0 0 0 0 13 3 1 0 0 0 0 14 5 1 0 0 0 0 15 4 2 0 0 0 0 16 13 2 0 0 0 0 17 12 1 0 0 0 0 18 17 2 0 0 0 0 19 16 1 0 0 0 0 4 6 1 0 0 0 0 14 19 2 0 0 0 0 18 15 1 0 0 0 0 M END > (S1594) S1594 > (S1594) 3-(9-anthryl)propanoic acid > (S1594) 41034-83-7 > (S1594) AC; PP > (S1594) true $$$$ -ISIS- 11270914432D 16 16 0 0 0 0 0 0 0 0999 V2000 3.6417 -3.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -2.9542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -4.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -3.6750 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.3625 -2.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 -3.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7750 -2.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 -4.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5292 -2.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1167 -3.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7750 -3.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 -2.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5750 -2.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -5.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 7 5 2 0 0 0 0 8 2 2 0 0 0 0 9 3 1 0 0 0 0 10 11 1 0 0 0 0 11 6 1 0 0 0 0 12 5 1 0 0 0 0 13 4 1 0 0 0 0 14 4 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 6 8 1 0 0 0 0 M END > (S1595) S1595 > (S1595) 3-[2-(diethylamino)pyrimidin-5-yl]propanoic acid > (S1595) 948006-29-9 > (S1595) AC; HC; PM > (S1595) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 7.3667 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7792 -3.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -3.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5375 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7792 -5.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -3.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3000 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3833 -3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -6.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -6.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3833 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 5 1 0 0 0 0 4 1 1 0 0 0 0 5 6 2 0 0 0 0 6 9 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 10 1 0 0 0 0 10 4 1 0 0 0 0 11 8 1 0 0 0 0 12 14 1 0 0 0 0 13 12 2 0 0 0 0 14 9 2 0 0 0 0 15 11 2 0 0 0 0 16 11 1 0 0 0 0 17 16 2 0 0 0 0 18 15 1 0 0 0 0 19 17 1 0 0 0 0 5 13 1 0 0 0 0 18 19 2 0 0 0 0 M END > (S1596) S1596 > (S1596) 3-[3-(benzyloxy)phenyl]propanoic acid > (S1596) 57668-34-5 > (S1596) AC; PP > (S1596) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 8.3917 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8042 -2.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -2.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5625 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3250 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8042 -4.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1500 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9125 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9125 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 4 1 0 0 0 0 4 11 2 0 0 0 0 5 1 1 0 0 0 0 6 9 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 5 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 6 1 0 0 0 0 13 6 2 0 0 0 0 14 8 1 0 0 0 0 15 14 2 0 0 0 0 16 14 1 0 0 0 0 17 16 2 0 0 0 0 18 15 1 0 0 0 0 19 17 1 0 0 0 0 10 4 1 0 0 0 0 18 19 2 0 0 0 0 M END > (S1597) S1597 > (S1597) 3-[4-(benzyloxy)phenyl]propanoic acid > (S1597) 50463-48-4 > (S1597) AC; PP > (S1597) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 4.2625 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5667 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 -3.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0917 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9792 -3.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 -6.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5042 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7417 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -3.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9792 -5.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0917 -6.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 -5.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 -3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 -3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 1 2 0 0 0 0 6 2 2 0 0 0 0 7 4 2 0 0 0 0 8 5 1 0 0 0 0 9 13 1 0 0 0 0 10 3 1 0 0 0 0 11 2 1 0 0 0 0 12 8 2 0 0 0 0 13 8 1 0 0 0 0 14 4 1 0 0 0 0 15 10 1 0 0 0 0 16 14 1 0 0 0 0 17 15 2 0 0 0 0 18 15 1 0 0 0 0 19 18 2 0 0 0 0 20 17 1 0 0 0 0 21 19 1 0 0 0 0 7 12 1 0 0 0 0 20 21 2 0 0 0 0 M END > (S1598) S1598 > (S1598) 3-[3-(benzyloxy)-4-methoxyphenyl]propanoic acid > (S1598) 36418-96-9 > (S1598) AC; PP > (S1598) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 8.0542 -8.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -8.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6292 -7.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -8.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -8.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -7.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2542 -7.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8792 -8.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2667 -8.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4667 -7.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4667 -8.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -8.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 -8.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 -8.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 -7.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -8.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 2 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 11 1 0 0 0 0 6 10 2 0 0 0 0 7 1 1 0 0 0 0 8 12 1 0 0 0 0 9 1 1 0 0 0 0 10 8 1 0 0 0 0 11 8 2 0 0 0 0 12 7 1 0 0 0 0 13 4 2 0 0 0 0 14 4 1 0 0 0 0 15 14 2 0 0 0 0 16 13 1 0 0 0 0 17 15 1 0 0 0 0 6 2 1 0 0 0 0 16 17 2 0 0 0 0 M END > (S1599) S1599 > (S1599) 3-(1,1'-biphenyl-4-yl)propanoic acid > (S1599) 35888-99-4 > (S1599) AC; PP > (S1599) true $$$$ -ISIS- 11270914432D 19 19 0 0 0 0 0 0 0 0999 V2000 4.0250 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -7.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -6.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 -5.0125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6042 -7.8750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.4292 -6.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -7.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -5.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -6.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0125 -5.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -6.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -6.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6500 -7.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 -4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -7.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -8.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 -8.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 8 1 2 0 0 0 0 9 8 1 0 0 0 0 10 6 2 0 0 0 0 11 12 1 0 0 0 0 12 9 1 0 0 0 0 13 6 1 0 0 0 0 14 4 1 0 0 0 0 15 4 1 0 0 0 0 16 4 1 0 0 0 0 17 5 1 0 0 0 0 18 5 1 0 0 0 0 19 5 1 0 0 0 0 2 7 1 0 0 0 0 M END > (S1600) S1600 > (S1600) 3-(3,5-ditert-butylphenyl)propanoic acid > (S1600) 42288-01-7 > (S1600) AC; PP > (S1600) true $$$$ -ISIS- 11270914432D 14 14 0 0 0 0 0 0 0 0999 V2000 4.0250 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4292 -6.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -6.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -5.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0125 -5.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -7.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -6.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 -5.0125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -6.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6500 -7.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -7.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -6.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -6.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 -6.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 2 2 0 0 0 0 6 3 2 0 0 0 0 7 4 1 0 0 0 0 8 1 1 0 0 0 0 9 12 1 0 0 0 0 10 2 1 0 0 0 0 11 7 2 0 0 0 0 12 7 1 0 0 0 0 13 3 1 0 0 0 0 14 13 1 0 0 0 0 6 11 1 0 0 0 0 M END > (S1601) S1601 > (S1601) 3-(3-bromo-4-methoxyphenyl)propanoic acid > (S1601) 1857-57-4 > (S1601) AC; HA; PP > (S1601) true $$$$ -ISIS- 11270914432D 14 14 0 0 0 0 0 0 0 0999 V2000 5.2625 -6.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4292 -6.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -7.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -5.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0125 -5.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -6.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -7.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -6.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6500 -7.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -6.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 -5.0125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -7.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -8.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 4 2 0 0 0 0 9 6 1 0 0 0 0 10 2 1 0 0 0 0 11 8 1 0 0 0 0 12 8 1 0 0 0 0 13 3 1 0 0 0 0 14 13 1 0 0 0 0 11 7 2 0 0 0 0 M END > (S1602) S1602 > (S1602) 3-(5-bromo-2-methoxyphenyl)propanoic acid > (S1602) 82547-30-6 > (S1602) AC; HA; PP > (S1602) true $$$$ -ISIS- 11270914432D 12 12 0 0 0 0 0 0 0 0999 V2000 7.4292 -6.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -6.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0125 -5.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -7.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -6.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -6.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -7.8792 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.6500 -7.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -5.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -7.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -6.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 1 1 0 0 0 0 9 2 1 0 0 0 0 10 4 1 0 0 0 0 11 12 1 0 0 0 0 12 9 2 0 0 0 0 10 11 2 0 0 0 0 M END > (S1603) S1603 > (S1603) 3-(2-bromophenyl)propanoic acid > (S1603) 15115-58-9 > (S1603) AC; HA; PP > (S1603) true $$$$ -ISIS- 11270914432D 12 12 0 0 0 0 0 0 0 0999 V2000 7.4292 -6.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0125 -5.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -6.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -6.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -6.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6500 -7.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -6.4375 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -6.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -7.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -7.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -5.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 3 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 5 2 0 0 0 0 12 5 1 0 0 0 0 9 4 2 0 0 0 0 M END > (S1604) S1604 > (S1604) 3-(4-bromophenyl)propanoic acid > (S1604) 1643-30-7 > (S1604) AC; HA; PP > (S1604) true $$$$ -ISIS- 11270914432D 11 11 0 0 0 0 0 0 0 0999 V2000 4.9000 -6.6292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 -6.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5667 -6.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -5.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 -5.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7042 -6.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4167 -6.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -6.3917 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.2792 -6.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9917 -6.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7125 -7.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 3 2 0 0 0 0 6 10 1 0 0 0 0 7 6 2 0 0 0 0 8 2 1 0 0 0 0 9 3 1 0 0 0 0 10 9 1 0 0 0 0 11 6 1 0 0 0 0 5 4 1 0 0 0 0 M END > (S1605) S1605 > (S1605) 3-(5-bromothien-2-yl)propanoic acid > (S1605) 900027-23-8 > (S1605) AC; HA; HC > (S1605) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 7.9667 -6.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5500 -5.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1750 -6.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8000 -6.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 -6.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1875 -7.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5917 -6.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 -5.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 -7.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -7.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5625 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -6.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -6.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 -6.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 -6.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 10 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 4 2 0 0 0 0 10 9 1 0 0 0 0 11 8 2 0 0 0 0 12 5 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 11 5 1 0 0 0 0 M END > (S1606) S1606 > (S1606) 3-(4-propoxyphenyl)propanoic acid > (S1606) 3243-40-1 > (S1606) AC; PP > (S1606) true $$$$ -ISIS- 11270914432D 14 14 0 0 0 0 0 0 0 0999 V2000 7.4292 -6.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0125 -5.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -6.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -6.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -6.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6500 -7.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -6.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -5.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -7.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -7.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -6.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -6.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -6.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 10 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 4 2 0 0 0 0 10 9 1 0 0 0 0 11 8 2 0 0 0 0 12 5 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 11 5 1 0 0 0 0 M END > (S1607) S1607 > (S1607) 3-(4-ethoxyphenyl)propanoic acid > (S1607) 4919-34-0 > (S1607) AC; PP > (S1607) true $$$$ -ISIS- 11270914432D 14 14 0 0 0 0 0 0 0 0999 V2000 2.7792 -6.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -6.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4292 -6.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 -7.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0125 -5.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -7.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -5.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -6.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -6.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6500 -7.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -5.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -7.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -6.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 9 1 0 0 0 0 4 1 2 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 2 2 0 0 0 0 8 1 1 0 0 0 0 9 14 1 0 0 0 0 10 13 2 0 0 0 0 11 3 1 0 0 0 0 12 6 2 0 0 0 0 13 7 1 0 0 0 0 14 10 1 0 0 0 0 12 10 1 0 0 0 0 M END > (S1608) S1608 > (S1608) 4-(2-carboxyethyl)benzoic acid > (S1608) 38628-51-2 > (S1608) AC; PP > (S1608) true $$$$ -ISIS- 11270914432D 12 12 0 0 0 0 0 0 0 0999 V2000 7.4292 -6.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -6.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0125 -5.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -5.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -6.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -6.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -5.0250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6500 -7.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -7.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -6.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -7.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 1 1 0 0 0 0 9 2 2 0 0 0 0 10 4 2 0 0 0 0 11 12 2 0 0 0 0 12 9 1 0 0 0 0 10 11 1 0 0 0 0 M END > (S1609) S1609 > (S1609) 3-(2-chlorophenyl)propanoic acid > (S1609) 1643-28-3 > (S1609) AC; HA; PP > (S1609) true $$$$ -ISIS- 11270914432D 12 12 0 0 0 0 0 0 0 0999 V2000 7.4292 -6.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0125 -5.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -6.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -5.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6500 -7.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -6.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 -5.0125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -6.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -7.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -6.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -7.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 9 1 0 0 0 0 8 5 1 0 0 0 0 9 3 1 0 0 0 0 10 12 1 0 0 0 0 11 10 2 0 0 0 0 12 7 2 0 0 0 0 5 11 1 0 0 0 0 M END > (S1610) S1610 > (S1610) 3-(3-chlorophenyl)propanoic acid > (S1610) 21640-48-2 > (S1610) AC; HA; PP > (S1610) true $$$$ -ISIS- 11270914432D 12 12 0 0 0 0 0 0 0 0999 V2000 7.4292 -6.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0125 -5.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -6.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -6.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -6.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6500 -7.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -6.4375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -6.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -7.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -7.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -5.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 3 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 5 2 0 0 0 0 12 5 1 0 0 0 0 9 4 2 0 0 0 0 M END > (S1611) S1611 > (S1611) 3-(4-chlorophenyl)propanoic acid > (S1611) 2019-34-3 > (S1611) AC; HA; PP > (S1611) true $$$$ -ISIS- 11270914432D 13 13 0 0 0 0 0 0 0 0999 V2000 5.2625 -6.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -6.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4292 -6.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -7.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -5.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0125 -5.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -6.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -5.0250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -7.8792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6500 -7.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -6.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -7.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 7 1 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 3 2 0 0 0 0 7 2 1 0 0 0 0 8 5 1 0 0 0 0 9 4 1 0 0 0 0 10 3 1 0 0 0 0 11 13 1 0 0 0 0 12 4 1 0 0 0 0 13 5 2 0 0 0 0 11 12 2 0 0 0 0 M END > (S1612) S1612 > (S1612) 3-(2-chloro-6-fluorophenyl)propanoic acid > (S1612) 88740-77-6 > (S1612) AC; FL; HA; PP > (S1612) true $$$$ -ISIS- 11270914432D 13 13 0 0 0 0 0 0 0 0999 V2000 4.8500 -5.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4292 -6.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -6.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0125 -5.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -6.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -7.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -6.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -6.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -5.0250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6500 -7.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -7.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -6.4375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 9 1 0 0 0 0 4 1 1 0 0 0 0 5 3 2 0 0 0 0 6 4 1 0 0 0 0 7 4 2 0 0 0 0 8 2 1 0 0 0 0 9 6 1 0 0 0 0 10 1 1 0 0 0 0 11 3 1 0 0 0 0 12 7 1 0 0 0 0 13 8 1 0 0 0 0 8 12 2 0 0 0 0 M END > (S1613) S1613 > (S1613) 3-(2,4-dichlorophenyl)propanoic acid > (S1613) 55144-92-8 > (S1613) AC; HA; PP > (S1613) true $$$$ -ISIS- 11270914432D 13 13 0 0 0 0 0 0 0 0999 V2000 5.2625 -6.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -6.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4292 -6.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -7.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -5.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0125 -5.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -6.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -5.0250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -7.8792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6500 -7.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -6.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -7.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 7 1 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 3 2 0 0 0 0 7 2 1 0 0 0 0 8 5 1 0 0 0 0 9 4 1 0 0 0 0 10 3 1 0 0 0 0 11 13 1 0 0 0 0 12 4 1 0 0 0 0 13 5 2 0 0 0 0 11 12 2 0 0 0 0 M END > (S1614) S1614 > (S1614) 3-(2,6-dichlorophenyl)propanoic acid > (S1614) 51656-68-9 > (S1614) AC; HA; PP > (S1614) true $$$$ -ISIS- 11270914432D 13 13 0 0 0 0 0 0 0 0999 V2000 4.0167 -7.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4292 -6.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -6.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -7.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0125 -5.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -6.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -7.8750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -6.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -6.4375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6500 -7.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -5.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -6.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 3 1 0 0 0 0 7 4 2 0 0 0 0 8 1 1 0 0 0 0 9 13 1 0 0 0 0 10 3 1 0 0 0 0 11 2 1 0 0 0 0 12 7 1 0 0 0 0 13 7 1 0 0 0 0 12 6 2 0 0 0 0 M END > (S1615) S1615 > (S1615) 3-(3,4-dichlorophenyl)propanoic acid > (S1615) 25173-68-6 > (S1615) AC; HA; PP > (S1615) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 4.8500 -7.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4292 -6.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -6.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -7.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0125 -5.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -6.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -6.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -7.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6500 -7.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -7.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -5.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -6.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0792 -7.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -7.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 3 1 0 0 0 0 7 6 1 0 0 0 0 8 1 1 0 0 0 0 9 2 1 0 0 0 0 10 4 1 0 0 0 0 11 13 1 0 0 0 0 12 3 1 0 0 0 0 13 4 2 0 0 0 0 14 8 1 0 0 0 0 15 10 1 0 0 0 0 12 11 2 0 0 0 0 M END > (S1616) S1616 > (S1616) 3-(2,3-dimethoxyphenyl)propanoic acid > (S1616) 10538-48-4 > (S1616) AC; PP > (S1616) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 5.0875 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5667 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9792 -2.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3250 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7375 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9792 -4.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5125 -4.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -2.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3417 -4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 9 1 0 0 0 0 4 1 2 0 0 0 0 5 3 2 0 0 0 0 6 4 1 0 0 0 0 7 4 1 0 0 0 0 8 2 2 0 0 0 0 9 6 1 0 0 0 0 10 3 1 0 0 0 0 11 7 2 0 0 0 0 12 1 1 0 0 0 0 13 8 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 11 8 1 0 0 0 0 M END > (S1617) S1617 > (S1617) 3-(2,4-dimethoxyphenyl)propanoic acid > (S1617) 22174-29-4 > (S1617) AC; PP > (S1617) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 5.0667 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1375 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5500 -1.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5500 -3.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -4.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -1.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -5.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 -1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 6 1 0 0 0 0 9 4 2 0 0 0 0 10 2 1 0 0 0 0 11 9 1 0 0 0 0 12 3 1 0 0 0 0 13 9 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 7 11 2 0 0 0 0 M END > (S1618) S1618 > (S1618) 3-(2,5-dimethoxyphenyl)propanoic acid > (S1618) 10538-49-5 > (S1618) AC; PP > (S1618) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 4.2542 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5625 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9750 -1.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7292 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9750 -2.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -4.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -2.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -5.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 3 1 0 0 0 0 7 4 2 0 0 0 0 8 12 1 0 0 0 0 9 2 1 0 0 0 0 10 7 1 0 0 0 0 11 1 1 0 0 0 0 12 7 1 0 0 0 0 13 3 1 0 0 0 0 14 11 1 0 0 0 0 15 13 1 0 0 0 0 10 6 2 0 0 0 0 M END > (S1619) S1619 > (S1619) 3-(3,4-dimethoxyphenyl)propanoic acid > (S1619) 2107-70-2 > (S1619) AC; PP > (S1619) true $$$$ -ISIS- 11270914432D 14 14 0 0 0 0 0 0 0 0999 V2000 6.7417 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 -1.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9125 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 -2.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 -4.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -5.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6875 -5.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 2 1 0 0 0 0 10 4 1 0 0 0 0 11 8 1 0 0 0 0 12 11 1 0 0 0 0 13 14 1 0 0 0 0 14 9 2 0 0 0 0 13 10 2 0 0 0 0 M END > (S1620) S1620 > (S1620) 3-(2-ethoxyphenyl)propanoic acid > (S1620) 220285-28-9 > (S1620) AC; PP > (S1620) true $$$$ -ISIS- 11270914432D 16 16 0 0 0 0 0 0 0 0999 V2000 4.4625 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7667 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0500 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1792 -1.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4625 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9417 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1792 -2.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -4.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5292 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 -2.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -5.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 3 1 0 0 0 0 7 4 2 0 0 0 0 8 12 1 0 0 0 0 9 2 1 0 0 0 0 10 7 1 0 0 0 0 11 1 1 0 0 0 0 12 7 1 0 0 0 0 13 3 1 0 0 0 0 14 13 1 0 0 0 0 15 11 1 0 0 0 0 16 14 1 0 0 0 0 10 6 2 0 0 0 0 M END > (S1621) S1621 > (S1621) 3-(4-ethoxy-3-methoxyphenyl)propanoic acid > (S1621) 30044-91-8 > (S1621) AC; PP > (S1621) true $$$$ -ISIS- 11270914432D 12 12 0 0 0 0 0 0 0 0999 V2000 6.7417 -3.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 -2.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 -3.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9125 -3.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 -2.5667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 -4.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 -4.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -3.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -4.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 1 1 0 0 0 0 9 2 2 0 0 0 0 10 4 2 0 0 0 0 11 12 2 0 0 0 0 12 9 1 0 0 0 0 10 11 1 0 0 0 0 M END > (S1622) S1622 > (S1622) 3-(2-fluorophenyl)propanoic acid > (S1622) 1643-26-1 > (S1622) AC; FL; PP > (S1622) true $$$$ -ISIS- 11270914432D 12 12 0 0 0 0 0 0 0 0999 V2000 7.1542 -4.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5667 -3.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3250 -4.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -3.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 -3.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5667 -5.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -3.6625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9125 -3.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -4.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -4.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 3 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 5 2 0 0 0 0 12 5 1 0 0 0 0 9 4 2 0 0 0 0 M END > (S1623) S1623 > (S1623) 3-(4-fluorophenyl)propanoic acid > (S1623) 459-31-4 > (S1623) AC; FL; PP > (S1623) true $$$$ -ISIS- 11270914432D 10 10 0 0 0 0 0 0 0 0999 V2000 4.2667 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4500 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -1.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 -3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 -3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6250 -1.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0542 -2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6625 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0625 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 2 2 0 0 0 0 8 1 1 0 0 0 0 9 8 1 0 0 0 0 10 2 1 0 0 0 0 5 6 2 0 0 0 0 M END > (S1624) S1624 > (S1624) 3-(2-furyl)propanoic acid > (S1624) 935-13-7 > (S1624) AC; HC; FU > (S1624) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 4.3375 -3.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9625 -3.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -4.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6667 -3.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 -4.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8625 -3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9625 -2.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1000 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5167 -4.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 -4.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 10 1 0 0 0 0 7 1 1 0 0 0 0 8 6 2 0 0 0 0 9 4 1 0 0 0 0 10 9 1 0 0 0 0 11 6 1 0 0 0 0 12 7 2 0 0 0 0 13 7 1 0 0 0 0 14 13 2 0 0 0 0 15 12 1 0 0 0 0 16 14 1 0 0 0 0 5 4 2 0 0 0 0 15 16 2 0 0 0 0 M END > (S1625) S1625 > (S1625) 3-(5-phenyl-2-furyl)propanoic acid > (S1625) 3465-61-0 > (S1625) AC; HC; FU > (S1625) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 5.2417 -4.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -5.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 -1.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 -5.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 -5.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6667 -1.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -4.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -4.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -5.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -5.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 10 1 0 0 0 0 5 1 2 0 0 0 0 6 2 1 0 0 0 0 7 4 2 0 0 0 0 8 5 1 0 0 0 0 9 8 2 0 0 0 0 10 3 1 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 13 2 2 0 0 0 0 14 6 2 0 0 0 0 15 12 1 0 0 0 0 16 13 1 0 0 0 0 17 16 2 0 0 0 0 6 9 1 0 0 0 0 14 17 1 0 0 0 0 M END > (S1626) S1626 > (S1626) 3-(2-methoxy-1-naphthyl)propanoic acid > (S1626) 34225-11-1 > (S1626) AC; PP > (S1626) true $$$$ -ISIS- 11270914432D 12 12 0 0 0 0 0 0 0 0999 V2000 6.4917 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7042 -2.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1125 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -3.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -3.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0667 -3.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 -3.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 -3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 2 0 0 0 0 4 6 1 0 0 0 0 5 2 2 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 5 1 0 0 0 0 10 5 1 0 0 0 0 11 12 1 0 0 0 0 12 8 2 0 0 0 0 10 11 2 0 0 0 0 M END > (S1627) S1627 > (S1627) 3-(2-methylphenyl)propanoic acid > (S1627) 22084-89-5 > (S1627) AC; PP > (S1627) true $$$$ -ISIS- 11270914432D 12 12 0 0 0 0 0 0 0 0999 V2000 7.2542 -6.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4667 -5.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4542 -6.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -6.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8292 -6.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 -6.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 -5.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -5.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 -7.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 6 2 0 0 0 0 5 1 1 0 0 0 0 6 7 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 10 2 0 0 0 0 10 6 1 0 0 0 0 11 9 1 0 0 0 0 12 8 1 0 0 0 0 8 11 2 0 0 0 0 M END > (S1628) S1628 > (S1628) 3-(3-methylphenyl)propanoic acid > (S1628) 3751-48-2 > (S1628) AC; PP > (S1628) true $$$$ -ISIS- 11270914432D 12 12 0 0 0 0 0 0 0 0999 V2000 7.2542 -6.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4667 -5.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4542 -6.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -6.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8292 -7.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 -6.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 -6.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -7.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 -7.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 -6.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 1 0 0 0 0 6 10 2 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 4 2 0 0 0 0 10 9 1 0 0 0 0 11 8 2 0 0 0 0 12 6 1 0 0 0 0 11 6 1 0 0 0 0 M END > (S1629) S1629 > (S1629) 3-(4-methylphenyl)propanoic acid > (S1629) 1505-50-6 > (S1629) AC; PP > (S1629) true $$$$ -ISIS- 11270914432D 11 11 0 0 0 0 0 0 0 0999 V2000 3.3500 -0.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2000 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3750 -0.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8042 -1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4125 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8125 -2.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 3 2 0 0 0 0 6 9 1 0 0 0 0 7 6 2 0 0 0 0 8 2 1 0 0 0 0 9 8 1 0 0 0 0 10 6 1 0 0 0 0 11 3 1 0 0 0 0 5 4 1 0 0 0 0 M END > (S1630) S1630 > (S1630) 3-(5-methyl-2-furyl)propanoic acid > (S1630) 1456-08-2 > (S1630) AC; HC; FU > (S1630) true $$$$ -ISIS- 11270914432D 13 13 0 0 0 0 0 0 0 0999 V2000 7.2542 -6.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4667 -5.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4542 -6.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 -6.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 -6.3542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -6.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8292 -7.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 -6.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 -7.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -7.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 -6.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 10 1 0 0 0 0 5 4 1 0 0 0 0 6 8 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 6 2 0 0 0 0 12 6 1 0 0 0 0 13 5 1 0 0 0 0 4 9 2 0 0 0 0 M END > (S1631) S1631 > (S1631) 3-[4-(methylthio)phenyl]propanoic acid > (S1631) 138485-81-1 > (S1631) AC; PP > (S1631) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 2.6000 -6.3542 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.4250 -6.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 -5.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 -7.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2542 -6.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4667 -5.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 -7.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 -6.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4542 -6.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -6.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8292 -7.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -7.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 -6.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 10 1 0 0 0 0 6 5 2 0 0 0 0 7 2 2 0 0 0 0 8 2 1 0 0 0 0 9 1 1 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 12 5 1 0 0 0 0 13 7 1 0 0 0 0 14 8 2 0 0 0 0 15 11 1 0 0 0 0 13 11 2 0 0 0 0 M END > (S1632) S1632 > (S1632) 3-[4-(methylsulfonyl)phenyl]propanoic acid > (S1632) 387350-46-1 > (S1632) AC; PP > (S1632) true $$$$ -ISIS- 11270914432D 11 11 0 0 0 0 0 0 0 0999 V2000 3.5167 -1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 -2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -1.2917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 -1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6542 -1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 -2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6500 -0.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 -1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3667 -1.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7417 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 9 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 5 2 0 0 0 0 9 7 1 0 0 0 0 10 5 1 0 0 0 0 11 2 1 0 0 0 0 4 6 2 0 0 0 0 M END > (S1633) S1633 > (S1633) 3-(3-methylthien-2-yl)propanoic acid > (S1633) 25468-85-3 > (S1633) AC; HC > (S1633) true $$$$ -ISIS- 11270914432D 15 16 0 0 0 0 0 0 0 0999 V2000 4.3375 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 -4.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 -1.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 -4.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0500 -1.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -4.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3500 -4.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 -5.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -5.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -4.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -4.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 1 2 0 0 0 0 5 7 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 1 1 0 0 0 0 9 10 1 0 0 0 0 10 3 2 0 0 0 0 11 2 2 0 0 0 0 12 9 2 0 0 0 0 13 6 2 0 0 0 0 14 11 1 0 0 0 0 15 14 2 0 0 0 0 6 12 1 0 0 0 0 13 15 1 0 0 0 0 M END > (S1634) S1634 > (S1634) 3-(1-naphthyl)propanoic acid > (S1634) 3243-42-3 > (S1634) AC; PP > (S1634) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 8.4917 -6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -6.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 -6.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7042 -5.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -7.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -7.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6917 -6.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -6.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0667 -7.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 -7.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -7.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 -6.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1125 -6.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 -6.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 2 0 0 0 0 3 2 1 0 0 0 0 4 1 2 0 0 0 0 5 13 1 0 0 0 0 6 12 2 0 0 0 0 7 3 2 0 0 0 0 8 3 1 0 0 0 0 9 1 1 0 0 0 0 10 17 1 0 0 0 0 11 1 1 0 0 0 0 12 10 1 0 0 0 0 13 10 2 0 0 0 0 14 8 2 0 0 0 0 15 7 1 0 0 0 0 16 14 1 0 0 0 0 17 9 1 0 0 0 0 18 16 1 0 0 0 0 6 2 1 0 0 0 0 15 16 2 0 0 0 0 M END > (S1635) S1635 > (S1635) 3-(4'-methyl-1,1'-biphenyl-4-yl)propanoic acid > (S1635) 893641-34-4 > (S1635) AC; BP; PP > (S1635) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 8.4917 -6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -6.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 -6.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7042 -5.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -7.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -7.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6917 -6.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 -6.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -6.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0667 -7.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -7.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 -7.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 -6.3542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1125 -6.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 2 1 0 0 0 0 4 1 2 0 0 0 0 5 15 1 0 0 0 0 6 16 2 0 0 0 0 7 3 2 0 0 0 0 8 3 1 0 0 0 0 9 1 1 0 0 0 0 10 13 1 0 0 0 0 11 18 1 0 0 0 0 12 1 1 0 0 0 0 13 8 2 0 0 0 0 14 7 1 0 0 0 0 15 11 2 0 0 0 0 16 11 1 0 0 0 0 17 10 1 0 0 0 0 18 9 1 0 0 0 0 2 5 2 0 0 0 0 14 10 2 0 0 0 0 M END > (S1636) S1636 > (S1636) 3-(4'-fluoro-1,1'-biphenyl-4-yl)propanoic acid > (S1636) 893641-10-6 > (S1636) AC; FL; PP > (S1636) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 8.4917 -6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -6.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 -6.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7042 -5.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -7.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -7.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6917 -6.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 -6.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -6.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0667 -7.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -7.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 -7.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 -6.3542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1125 -6.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 2 1 0 0 0 0 4 1 2 0 0 0 0 5 15 1 0 0 0 0 6 16 2 0 0 0 0 7 3 2 0 0 0 0 8 3 1 0 0 0 0 9 1 1 0 0 0 0 10 13 1 0 0 0 0 11 18 1 0 0 0 0 12 1 1 0 0 0 0 13 8 2 0 0 0 0 14 7 1 0 0 0 0 15 11 2 0 0 0 0 16 11 1 0 0 0 0 17 10 1 0 0 0 0 18 9 1 0 0 0 0 2 5 2 0 0 0 0 14 10 2 0 0 0 0 M END > (S1637) S1637 > (S1637) 3-(4'-chloro-1,1'-biphenyl-4-yl)propanoic acid > (S1637) 893641-18-4 > (S1637) AC; HC; PP > (S1637) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 3.4292 -3.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9792 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -3.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3917 -2.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -4.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1500 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9125 -3.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3917 -3.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -4.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7375 -3.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -4.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 -4.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 -3.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 2 2 0 0 0 0 6 3 1 0 0 0 0 7 3 2 0 0 0 0 8 14 1 0 0 0 0 9 13 2 0 0 0 0 10 2 1 0 0 0 0 11 4 1 0 0 0 0 12 6 2 0 0 0 0 13 7 1 0 0 0 0 14 9 1 0 0 0 0 15 1 1 0 0 0 0 16 15 2 0 0 0 0 17 16 1 0 0 0 0 18 11 1 0 0 0 0 11 17 2 0 0 0 0 9 12 1 0 0 0 0 M END > (S1638) S1638 > (S1638) 3-(3'-methyl-1,1'-biphenyl-4-yl)propanoic acid > (S1638) 893641-38-8 > (S1638) AC; BP; PP > (S1638) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 3.0250 -3.5875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8500 -3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5667 -4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9792 -3.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 -2.7625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 -4.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1958 -3.5875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 -4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7417 -4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5042 -3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9792 -5.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0917 -4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0917 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 10 1 0 0 0 0 4 3 2 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 2 2 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 12 3 1 0 0 0 0 13 9 1 0 0 0 0 14 8 2 0 0 0 0 15 11 1 0 0 0 0 14 11 1 0 0 0 0 M END > (S1639) S1639 > (S1639) 3-[4-(trifluoromethyl)phenyl]propanoic acid > (S1639) 53473-36-2 > (S1639) AC; FL; PP > (S1639) true $$$$ -ISIS- 11270914432D 17 17 0 0 0 0 0 0 0 0999 V2000 4.2542 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5625 -2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9750 -1.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -4.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7292 -2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5042 -4.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9750 -2.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -2.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -5.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 -5.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 11 1 0 0 0 0 6 5 2 0 0 0 0 7 3 1 0 0 0 0 8 7 2 0 0 0 0 9 4 1 0 0 0 0 10 1 1 0 0 0 0 11 9 1 0 0 0 0 12 2 1 0 0 0 0 13 5 1 0 0 0 0 14 3 1 0 0 0 0 15 10 1 0 0 0 0 16 12 1 0 0 0 0 17 14 1 0 0 0 0 4 8 1 0 0 0 0 M END > (S1640) S1640 > (S1640) 3-(2,3,4-trimethoxyphenyl)propanoic acid > (S1640) 33130-04-0 > (S1640) AC; PP > (S1640) true $$$$ -ISIS- 11270914432D 17 17 0 0 0 0 0 0 0 0999 V2000 5.4917 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -4.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -4.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5625 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9750 -2.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7292 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5042 -2.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5042 -5.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9750 -3.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -3.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0917 -5.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 10 1 0 0 0 0 8 4 1 0 0 0 0 9 7 2 0 0 0 0 10 6 1 0 0 0 0 11 3 1 0 0 0 0 12 2 1 0 0 0 0 13 7 1 0 0 0 0 14 8 1 0 0 0 0 15 11 1 0 0 0 0 16 12 1 0 0 0 0 17 14 1 0 0 0 0 8 5 2 0 0 0 0 M END > (S1641) S1641 > (S1641) 3-(2,4,6-trimethoxyphenyl)propanoic acid > (S1641) 74737-05-6 > (S1641) AC; PP > (S1641) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 1.2292 -2.0167 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2292 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 -2.4292 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3750 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 -2.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 0.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -0.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 1.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 2 2 0 0 0 0 5 1 1 0 0 0 0 6 8 1 0 0 0 0 7 1 2 0 0 0 0 8 3 1 0 0 0 0 9 12 1 0 0 0 0 10 2 1 0 0 0 0 11 6 2 0 0 0 0 12 10 2 0 0 0 0 13 6 1 0 0 0 0 14 9 1 0 0 0 0 15 14 1 0 0 0 0 3 9 2 0 0 0 0 M CHG 2 1 1 5 -1 M END > (S1645) S1645 > (S1645) (2-methoxy-5-nitrophenyl)acetic acid > (S1645) 51073-04-2 > (S1645) AC; NT > (S1645) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 5.4750 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 -1.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 -0.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9042 -2.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -3.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 -3.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 -4.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2000 -4.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -4.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4792 -4.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 3 1 0 0 0 0 7 2 1 0 0 0 0 8 12 2 0 0 0 0 9 6 1 0 0 0 0 10 6 2 0 0 0 0 11 9 2 0 0 0 0 12 10 1 0 0 0 0 13 8 1 0 0 0 0 14 4 2 0 0 0 0 15 4 1 0 0 0 0 16 13 1 0 0 0 0 17 15 2 0 0 0 0 18 14 1 0 0 0 0 19 17 1 0 0 0 0 18 19 2 0 0 0 0 8 11 1 0 0 0 0 M END > (S1680) S1680 > (S1680) (E)-3-(4-methoxyphenyl)-2-phenyl-2-propenoic acid > (S1680) 6968-77-0 > (S1680) AC > (S1680) true $$$$ -ISIS- 11270914432D 11 11 0 0 0 0 0 0 0 0999 V2000 6.3375 -4.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 -4.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 -5.3917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1917 -4.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 -6.2167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -5.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 -4.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -6.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 -5.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 -6.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 -6.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 3 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 6 2 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 2 0 0 0 0 11 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > (S1685) S1685 > (S1685) 2-amino-3-phenylpropanenitrile > (S1685) 55379-75-4 > (S1685) AC; AM > (S1685) true $$$$ -ISIS- 11270914432D 19 20 0 0 0 0 0 0 0 0999 V2000 7.1250 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4125 -0.8625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6917 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1167 0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4125 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8417 -0.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 -2.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1292 -2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 -2.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1375 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4167 -3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 2 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 12 2 0 0 0 0 9 6 1 0 0 0 0 10 6 2 0 0 0 0 11 9 2 0 0 0 0 12 10 1 0 0 0 0 13 8 1 0 0 0 0 14 5 1 0 0 0 0 15 5 2 0 0 0 0 16 13 1 0 0 0 0 17 14 2 0 0 0 0 18 15 1 0 0 0 0 19 18 2 0 0 0 0 17 19 1 0 0 0 0 8 11 1 0 0 0 0 M END > (S1688) S1688 > (S1688) 3-(4-methoxyphenyl)-2-phenylpropanoic acid > (S1688) 4314-68-5 > (S1688) AC > (S1688) true $$$$ -ISIS- 11270914432D 12 12 0 0 0 0 0 0 0 0999 V2000 1.6167 1.2875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.9042 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1875 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 2.9333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1875 2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 0.8833 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.6167 2.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1875 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 -1.1917 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 5 3 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 1 2 0 0 0 0 9 3 1 0 0 0 0 10 6 2 0 0 0 0 11 10 1 0 0 0 0 12 10 1 0 0 0 0 9 11 2 0 0 0 0 M CHG 2 1 1 7 -1 M END > (S1694) S1694 > (S1694) 4-bromo-2-nitrobenzonitrile > (S1694) 79603-03-5 > (S1694) AC; HA; NT > (S1694) true $$$$ -ISIS- 11270914432D 21 22 0 0 0 0 0 0 0 0999 V2000 2.1125 -1.0500 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.3917 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -0.2167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 -1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 -1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 2.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 1.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 -3.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 1.4583 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -4.3542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 1 2 0 0 0 0 8 1 2 0 0 0 0 9 2 2 0 0 0 0 10 5 2 0 0 0 0 11 4 2 0 0 0 0 12 6 2 0 0 0 0 13 6 1 0 0 0 0 14 17 2 0 0 0 0 15 5 1 0 0 0 0 16 18 1 0 0 0 0 17 11 1 0 0 0 0 18 13 2 0 0 0 0 19 12 1 0 0 0 0 20 14 1 0 0 0 0 21 16 1 0 0 0 0 19 16 2 0 0 0 0 9 14 1 0 0 0 0 M END > (S1695) S1695 > (S1695) 5-bromo-2-{[(4-chlorophenyl)sulfonyl]amino}benzoic acid > (S1695) 107143-69-1 > (S1695) AC; HA; SA > (S1695) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 3.9125 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6250 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9125 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 0.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3417 -0.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -1.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 -1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -3.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 3 1 0 0 0 0 7 2 1 0 0 0 0 8 12 2 0 0 0 0 9 6 1 0 0 0 0 10 6 2 0 0 0 0 11 9 2 0 0 0 0 12 10 1 0 0 0 0 13 8 1 0 0 0 0 14 4 2 0 0 0 0 15 4 1 0 0 0 0 16 15 2 0 0 0 0 17 14 1 0 0 0 0 18 16 1 0 0 0 0 18 17 2 0 0 0 0 11 8 1 0 0 0 0 M END > (S1698) S1698 > (S1698) (E)-3-(4-hydroxyphenyl)-2-phenyl-2-propenoic acid > (S1698) 6962-09-0 > (S1698) AC > (S1698) true $$$$ -ISIS- 11270914432D 14 15 0 0 0 0 0 0 0 0999 V2000 1.5375 -1.9042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -2.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 -1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 -2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 -3.2542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 -0.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 -3.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 -2.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8208 -1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5375 -2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 6 3 1 0 0 0 0 7 2 2 0 0 0 0 8 2 1 0 0 0 0 9 4 2 0 0 0 0 10 11 1 0 0 0 0 11 8 2 0 0 0 0 12 4 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 8 6 1 0 0 0 0 5 10 2 0 0 0 0 M END > (S1702) S1702 > (S1702) ethyl 1H-benzimidazole-5-carboxylate > (S1702) 58842-61-8 > (S1702) AC; HC > (S1702) true $$$$ -ISIS- 11270914432D 18 19 0 0 0 0 0 0 0 0999 V2000 2.5417 -1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 -2.3875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1125 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 -1.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 -3.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -2.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 -3.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 -3.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 -3.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 -4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -4.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 2 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 12 2 0 0 0 0 9 6 1 0 0 0 0 10 6 2 0 0 0 0 11 9 2 0 0 0 0 12 10 1 0 0 0 0 13 8 1 0 0 0 0 14 5 1 0 0 0 0 15 5 2 0 0 0 0 16 15 1 0 0 0 0 17 14 2 0 0 0 0 18 16 2 0 0 0 0 17 18 1 0 0 0 0 8 11 1 0 0 0 0 M END > (S1705) S1705 > (S1705) 3-(4-hydroxyphenyl)-2-phenylpropanoic acid > (S1705) 89-23-6 > (S1705) AC > (S1705) true $$$$ -ISIS- 11270914432D 14 14 0 0 0 0 0 0 0 0999 V2000 7.5417 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8000 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7417 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2417 0.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2667 -4.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4875 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 -3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6042 0.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0375 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6750 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7792 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4250 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8625 1.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 7 2 0 0 0 0 6 3 1 0 0 0 0 7 8 1 0 0 0 0 8 13 1 0 0 0 0 9 2 1 0 0 0 0 10 6 2 0 0 0 0 11 6 1 0 0 0 0 12 10 1 0 0 0 0 13 11 2 0 0 0 0 14 9 1 0 0 0 0 8 12 2 0 0 0 0 M END > (S1718) S1718 > (S1718) methyl (E)-3-(4-formylphenyl)-2-propenoate > (S1718) 58045-41-3 > (S1718) AC; AK > (S1718) true $$$$ -ISIS- 11270914432D 17 18 0 0 0 0 0 0 0 0999 V2000 2.3042 -7.2875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1250 -7.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0917 -6.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4042 -6.8292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5875 -6.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 -6.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -7.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -7.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -5.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9000 -7.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4375 -7.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7167 -7.3917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.0417 -6.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2042 -8.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0167 -7.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8625 -6.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3542 -7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 3 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 7 2 1 0 0 0 0 8 11 1 0 0 0 0 9 3 1 0 0 0 0 10 4 1 0 0 0 0 11 7 2 0 0 0 0 12 10 1 0 0 0 0 13 12 1 0 0 0 0 14 12 1 0 0 0 0 15 14 1 0 0 0 0 16 13 1 0 0 0 0 17 15 1 0 0 0 0 5 3 1 0 0 0 0 16 17 1 0 0 0 0 M END > (S1721) S1721 > (S1721) 3-amino-4-[(cyclohexylmethyl)amino]benzonitrile > (S1721) 809273-56-1 > (S1721) AC; AM > (S1721) true $$$$ -ISIS- 11270914432D 14 15 0 0 0 0 0 0 0 0999 V2000 5.1417 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8625 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8625 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5792 -4.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -2.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5667 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1417 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 -1.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2917 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2875 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5667 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 5 1 0 0 0 0 7 4 2 0 0 0 0 8 2 1 0 0 0 0 9 3 2 0 0 0 0 10 9 1 0 0 0 0 11 4 1 0 0 0 0 12 13 1 0 0 0 0 13 8 2 0 0 0 0 14 8 1 0 0 0 0 10 5 2 0 0 0 0 6 12 2 0 0 0 0 M END > (S1724) S1724 > (S1724) 4-methyl-6-quinolinecarboxylic acid > (S1724) 7101-68-0 > (S1724) AC; HC; Q > (S1724) true $$$$ -ISIS- 11270914432D 16 17 0 0 0 0 0 0 0 0999 V2000 6.5625 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -3.5875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -2.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3875 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 -2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8000 -2.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 -2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8000 -3.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 -3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 -2.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6250 -3.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0375 -4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 4 2 0 0 0 0 8 6 2 0 0 0 0 9 5 2 0 0 0 0 10 7 1 0 0 0 0 11 6 1 0 0 0 0 12 9 1 0 0 0 0 13 10 1 0 0 0 0 14 11 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 4 5 1 0 0 0 0 10 12 2 0 0 0 0 M END > (S1727) S1727 > (S1727) ethyl 6-methoxy-1,3-benzothiazole-2-carboxylate > (S1727) 313371-32-3 > (S1727) AC; HC > (S1727) true $$$$ -ISIS- 11270914432D 12 12 0 0 0 0 0 0 0 0999 V2000 7.0292 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 -1.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -3.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 -4.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7417 -2.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 -4.9375 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -3.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 9 1 0 0 0 0 8 5 1 0 0 0 0 9 3 1 0 0 0 0 10 12 1 0 0 0 0 11 10 2 0 0 0 0 12 7 2 0 0 0 0 11 5 1 0 0 0 0 M END > (S1728) S1728 > (S1728) 3-(3-bromophenyl)propanoic acid > (S1728) 42287-90-1 > (S1728) AC; HA; PP > (S1728) true $$$$ -ISIS- 11270914432D 14 14 0 0 0 0 0 0 0 0999 V2000 1.4375 -4.8792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0250 -5.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 -5.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 -5.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 -5.7042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -4.0875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 -6.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 -5.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 -6.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 -7.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 -4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 -6.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9500 -5.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 3 2 0 0 0 0 9 3 1 0 0 0 0 10 7 1 0 0 0 0 11 10 1 0 0 0 0 12 9 2 0 0 0 0 13 8 1 0 0 0 0 14 12 1 0 0 0 0 13 14 2 0 0 0 0 M END > (S1732) S1732 > (S1732) ethyl 2,2-difluoro-2-phenylacetate > (S1732) 2248-46-6 > (S1732) AC; FL > (S1732) true $$$$ -ISIS- 11270914432D 11 11 0 0 0 0 0 0 0 0999 V2000 1.6250 -0.6042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 -1.0875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0792 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -0.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 -0.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 -1.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1375 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 6 2 2 0 0 0 0 7 3 1 0 0 0 0 8 2 1 0 0 0 0 9 4 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 8 7 1 0 0 0 0 M END > (S1733) S1733 > (S1733) ethyl 5-oxo-2-pyrrolidinecarboxylate > (S1733) 7149-65-7 > (S1733) AC; AM; HC > (S1733) true $$$$ -ISIS- 11270914432D 13 13 0 0 0 0 0 0 0