54708299 -OEChem-10061700223D 45 48 0 1 0 0 0 0 0999 V2000 -4.9890 -4.2731 1.0155 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1878 0.3872 1.4938 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1561 -2.3905 -0.3681 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0727 -1.0635 -2.4146 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9893 1.9980 -1.8135 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8815 0.2044 1.8017 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4295 0.1108 -2.9536 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5920 -1.3561 -0.7517 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8947 -1.4291 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -0.4972 -1.1227 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1093 0.0485 -0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4818 -2.3392 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1802 -0.2752 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2195 0.7182 0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5120 0.6960 -1.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7280 2.0916 0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1307 -3.2519 0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0986 2.6931 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3527 0.7799 0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2474 -1.1253 -0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2510 -4.0034 1.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8627 2.8396 1.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4157 -3.6363 0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5916 3.9974 -0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5922 0.9853 1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4871 -0.9199 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3548 4.1487 1.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7187 4.7268 0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6595 0.1353 0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6243 -1.6832 -1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2421 -2.4626 -0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0130 -1.2287 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3888 0.4873 -1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1257 -3.3885 1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2264 -1.0692 -2.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5274 1.4467 0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1381 -1.9642 -1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1984 -4.7729 2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5889 2.4224 2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8741 4.4434 -1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7116 1.8108 1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3090 -1.5923 -0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6624 -0.7345 1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4535 4.7165 2.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1003 5.7431 0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 29 1 0 0 0 0 3 12 1 0 0 0 0 3 23 1 0 0 0 0 4 10 1 0 0 0 0 4 35 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 6 14 1 0 0 0 0 6 43 1 0 0 0 0 7 15 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 17 2 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 16 18 1 0 0 0 0 16 22 2 0 0 0 0 17 21 1 0 0 0 0 17 34 1 0 0 0 0 18 24 2 0 0 0 0 19 25 1 0 0 0 0 19 36 1 0 0 0 0 20 26 2 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 27 1 0 0 0 0 22 39 1 0 0 0 0 24 28 1 0 0 0 0 24 40 1 0 0 0 0 25 29 2 0 0 0 0 25 41 1 0 0 0 0 26 29 1 0 0 0 0 26 42 1 0 0 0 0 27 28 2 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > DB13451 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WRGOVNKNTPWHLZ-UHFFFAOYSA-N/SDF?record_type=3d > OC(CC(C1=CC=C(Cl)S1)C1=C(O)C2=CC=CC=C2OC1=O)C1=CC=C(Cl)C=C1 > InChI=1S/C22H16Cl2O4S/c23-13-7-5-12(6-8-13)16(25)11-15(18-9-10-19(24)29-18)20-21(26)14-3-1-2-4-17(14)28-22(20)27/h1-10,15-16,25-26H,11H2 > WRGOVNKNTPWHLZ-UHFFFAOYSA-N > C22H16Cl2O4S > 447.33 > 446.0146356 > 3 > 45 > 44.19758067861594 > 1 > 2 > 0 > 1 > 3-[3-(4-chlorophenyl)-1-(5-chlorothiophen-2-yl)-3-hydroxypropyl]-4-hydroxy-2H-chromen-2-one > 4.78 > 5.369851872666667 > -5.89 > 0 > 4 > -1 > 14.419706643142526 > 4.8319464721192515 > -3.057712969463563 > 66.76 > 113.59150000000001 > 5 > 0 > 5.81e-04 g/l > tioclomarol > 0 $$$$