6420118 -OEChem-02082014553D 30 32 0 0 0 0 0 0 0999 V2000 5.7464 -2.0882 -0.2823 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2554 1.7552 -0.3385 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2310 1.4491 0.7000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4211 2.1230 -1.7275 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3719 2.6894 0.7600 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0492 -2.3594 0.6416 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1135 0.1092 -1.0224 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0162 -0.8736 -0.7764 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8799 -0.0549 -0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3427 0.9891 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.2572 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 0.6916 0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2238 -0.8134 -2.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4098 0.4935 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2518 -1.1363 -0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5182 0.8314 1.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4326 -1.0201 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5609 -0.0532 1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4892 -0.0208 1.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3848 -0.9844 1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2233 -1.4700 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5561 -1.4647 -1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2335 -0.1421 -2.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 -1.4454 -2.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1558 -1.8900 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6099 1.5839 2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4835 0.0257 1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8513 0.3620 2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5196 -1.4327 2.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5576 -1.1598 -1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 6 21 2 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 8 21 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 18 2 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 18 27 1 0 0 0 0 19 20 2 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 20 29 1 0 0 0 0 M END > DB07187 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FXFPQPNUMWQRAO-UHFFFAOYSA-N/SDF?record_type=3d > CC1=C(OC2=CC=C(Cl)C=C12)S(=O)(=O)C1=NNC(=O)C=C1 > InChI=1S/C13H9ClN2O4S/c1-7-9-6-8(14)2-3-10(9)20-13(7)21(18,19)12-5-4-11(17)15-16-12/h2-6H,1H3,(H,15,17) > FXFPQPNUMWQRAO-UHFFFAOYSA-N > C13H9ClN2O4S > 324.74 > 323.997155183 > 4 > 30 > -0.030544084550818296 > 30.10403997275957 > 1 > 1 > 0 > 1 > 6-[(5-chloro-3-methyl-1-benzofuran-2-yl)sulfonyl]-2,3-dihydropyridazin-3-one > 2.60 > 2.2299239683333334 > -3.80 > 0 > 0 > 3 > 0 > 8.501600950584224 > -3.106963521991114 > 88.74 > 76.6648 > 2 > 1 > 5.16e-02 g/l > 11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide > 0 $$$$