223368 -OEChem-10051719503D 40 43 0 1 0 0 0 0 0999 V2000 4.8816 1.2914 0.1212 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8518 0.0585 0.3127 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5945 0.4969 0.3628 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0285 -0.5764 -0.5938 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9011 1.8251 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2435 0.5083 -0.5852 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5599 -0.7643 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0479 -1.7127 -0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3699 1.7032 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0589 0.3974 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3889 -0.9698 -0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5026 0.1545 1.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7373 0.3678 -0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 -1.9082 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4528 -2.0644 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2949 -0.8410 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5955 1.4517 -0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6804 -0.9297 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9699 1.3507 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5121 0.1610 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0977 -0.2051 -1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1414 2.1478 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2712 2.6182 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 0.7275 -1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9352 -2.4320 -1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 -2.2671 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1120 1.6167 1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0734 2.6474 -0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7046 -0.8488 -1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1639 -1.4665 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0868 -0.7345 2.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9071 0.9766 2.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4743 -0.0207 2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6222 -2.7855 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5631 -2.3539 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8356 -2.8865 -0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1992 2.3887 -0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1056 -1.8655 0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6103 2.2044 -0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0523 -0.8363 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 20 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 21 1 0 0 0 0 5 9 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 24 1 0 0 0 0 7 14 2 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 M END > DB02187 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WKRLQDKEXYKHJB-HFTRVMKXSA-N/SDF?record_type=3d > [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC=C21)C=C(O)C=C3 > InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1 > WKRLQDKEXYKHJB-HFTRVMKXSA-N > C18H20O2 > 268.3502 > 268.146329884 > 2 > 40 > -0.003838551100863138 > 30.52244300147287 > 1 > 1 > 0 > 1 > (3aS,9bS,11aS)-7-hydroxy-11a-methyl-1H,2H,3H,3aH,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-one > 3.80 > 3.9034495526666664 > -4.30 > 0 > 0 > 4 > 0 > 9.414162404132698 > -5.9666585325412616 > 37.3 > 79.93239999999999 > 0 > 1 > 1.33e-02 g/l > tetrahydrofolic acid > 1 $$$$