9838899 -OEChem-01161813343D 49 52 0 1 0 0 0 0 0999 V2000 -5.1163 1.1706 0.2354 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6915 0.1105 0.5977 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 -0.6219 0.2381 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7167 0.6785 -0.0532 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5427 -0.6267 -0.3901 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2745 0.5703 0.1880 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9479 1.8425 0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4984 1.9119 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0502 0.3324 0.6375 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2127 -1.9686 -0.2266 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9309 -1.7181 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6925 0.6579 -0.4592 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3009 -1.1377 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5712 -1.8666 -0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9516 0.9756 -1.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 -0.6930 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.7401 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3871 -2.4353 1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0098 1.6622 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6788 -0.8725 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5465 0.2881 0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8045 -0.6957 1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6488 -0.4697 -1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4075 0.3917 1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9251 1.7255 1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4544 2.7951 0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4896 2.2513 -0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0155 2.6884 0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9517 0.4116 1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3619 -2.7484 -0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7318 -2.6576 0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9010 -1.9274 -1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5731 0.9529 -1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0159 -1.2310 -0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7242 -1.6830 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4022 -1.7463 -2.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1173 -2.8113 -0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0201 1.0845 -2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5315 0.1908 -2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5065 1.9128 -1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4354 1.6367 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1672 2.7379 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9305 -3.3865 1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9478 -1.7191 1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5792 -2.6053 1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9277 0.8295 0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5693 2.3975 0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 1.8741 -1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1457 -1.8514 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 46 1 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 2 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 M END > DB05830 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YSGQGNQWBLYHPE-CFUSNLFHSA-N/SDF?record_type=3d > [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3C[C@@H](C)[C@@]21[H] > InChI=1S/C19H28O2/c1-11-9-12-10-13(20)3-4-14(12)15-7-8-19(2)16(18(11)15)5-6-17(19)21/h10-11,14-18,21H,3-9H2,1-2H3/t11-,14+,15-,16+,17+,18-,19+/m1/s1 > YSGQGNQWBLYHPE-CFUSNLFHSA-N > C19H28O2 > 288.431 > 288.208930142 > 2 > 49 > 33.92451627603193 > 1 > 1 > 0 > 1 > (1S,3aS,3bR,4R,9aR,9bS,11aS)-1-hydroxy-4,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one > 2.65 > 3.3523952740000014 > -3.87 > 0 > 4 > 0 > 19.377699196299606 > 18.337533716380662 > -0.8839351313086893 > 37.3 > 84.5033 > 0 > 1 > 3.91e-02 g/l > (1S,3aS,3bR,4R,9aR,9bS,11aS)-1-hydroxy-4,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,8H,9H,9aH,9bH,10H,11H-cyclopenta[a]phenanthren-7-one > 1 $$$$