13791 -OEChem-01121817373D 58 61 0 1 0 0 0 0 0999 V2000 3.2264 0.3350 0.0692 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7117 -1.0564 -1.0175 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7151 0.9258 0.5068 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7710 0.1071 0.0480 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0975 -1.1117 -0.3233 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5506 -0.9408 0.1187 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1518 0.2981 -0.6121 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1365 -0.3975 -0.4563 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2203 1.3297 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 -2.2960 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2732 1.5596 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1742 -1.8740 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4086 -2.1679 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8389 0.4190 1.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6305 0.4740 -0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8032 -1.9895 0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4032 -0.6256 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2801 1.7051 -0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7723 -0.4559 0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4783 -0.1006 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6429 1.8574 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3883 0.7785 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5237 0.7846 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9427 0.3358 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9859 1.2636 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3982 0.8425 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1079 -1.2142 -1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5876 -0.7820 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1287 0.0895 -1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1693 -0.3399 -1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3361 1.1919 -1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7912 2.2300 -0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4779 -3.2208 -0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5161 -2.4741 1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3959 1.9243 0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6096 2.3725 -1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7552 -2.0262 0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6272 -2.4974 -0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9636 -3.0802 0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4791 -2.3100 -1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4754 1.2922 1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1402 0.6464 1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2562 -0.4105 2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7531 -2.1476 1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4610 -2.7630 -0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7416 2.5710 -0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3614 -1.2989 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1085 2.8263 -0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3619 1.8090 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3803 0.7543 1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1020 -0.6911 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0683 0.3180 -1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9724 1.8457 0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8841 1.2599 1.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8182 2.2928 0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6102 -0.1727 0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5422 0.8691 -0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1282 1.5186 0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 20 1 0 0 0 0 2 20 2 0 0 0 0 3 22 1 0 0 0 0 3 53 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 28 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 29 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 18 21 2 0 0 0 0 18 46 1 0 0 0 0 19 22 2 0 0 0 0 19 47 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 M END > DB13956 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RSEPBGGWRJCQGY-RBRWEJTLSA-N/SDF?record_type=3d > [H][C@@]12CC[C@H](OC(=O)CCCC)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3 > InChI=1S/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3/t18-,19-,20+,21+,23+/m1/s1 > RSEPBGGWRJCQGY-RBRWEJTLSA-N > C23H32O3 > 356.4984 > 356.23514489 > 2 > 58 > 42.57321458072767 > 1 > 1 > 0 > 0 > (1S,3aS,3bR,9bS,11aS)-7-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl pentanoate > 5.28 > 5.776299915666668 > -5.76 > 0 > 4 > 0 > 10.327060684990943 > -5.448288518230446 > 46.53 > 102.8851 > 5 > 0 > 6.17e-04 g/l > estradiol valerate > 0 $$$$