27125 -OEChem-04162110463D 46 49 0 1 0 0 0 0 0999 V2000 -4.5620 -1.7892 0.3572 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7123 2.5772 -0.3548 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8885 1.1492 -0.8241 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2477 0.1132 0.3114 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2187 -1.0037 0.2232 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6737 0.3777 -0.2018 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1992 0.5504 0.1864 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6411 -0.5342 -0.5583 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6816 -0.8492 -0.2335 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7235 1.3494 0.3495 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4299 -2.0820 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0617 0.5883 0.1862 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0851 -1.9576 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3589 1.9330 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1559 -1.2913 1.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1351 -0.3697 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 2.0716 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6594 0.8772 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0365 -1.4239 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0424 1.0215 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4091 -1.2647 -0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9120 -0.0435 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7126 0.4580 -1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0899 0.4168 1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5259 -0.3567 -1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7685 -0.9660 -1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5327 1.5592 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6152 -1.9963 -1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7685 -3.0838 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6285 0.6048 1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3274 -2.2616 0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5728 -2.6872 -0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2512 2.7293 0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3532 2.0825 -1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1358 -1.2675 2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7382 -0.5749 2.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5513 -2.2895 1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7364 2.2174 1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2314 2.9718 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6623 -1.5791 1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9098 2.3900 -1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0638 2.0723 -0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6915 -2.3908 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4415 1.9776 0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0731 -2.1049 -0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6974 -0.7262 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 40 1 0 0 0 0 2 10 1 0 0 0 0 2 41 1 0 0 0 0 3 12 1 0 0 0 0 3 42 1 0 0 0 0 4 22 1 0 0 0 0 4 46 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 24 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 8 25 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 17 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 22 2 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 M END > DB12235 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AJIPIJNNOJSSQC-NYLIRDPKSA-N/SDF?record_type=3d > [H][C@@]12[C@@H](O)[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H] > InChI=1S/C18H24O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22/h3,5,8,12-17,19-22H,2,4,6-7H2,1H3/t12-,13-,14-,15-,16-,17+,18+/m1/s1 > AJIPIJNNOJSSQC-NYLIRDPKSA-N > C18H24O4 > 304.3808 > 304.167459256 > 4 > 46 > 0.0014044963140006693 > 33.87995526184022 > 1 > 4 > 0 > 1 > (1R,2R,3R,3aS,3bR,9bS,11aS)-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,2,3,7-tetrol > 1.6736478443333342 > 0 > 0 > 4 > 0 > 13.015495571447852 > 10.325740568813963 > -3.3018112661068604 > 80.92 > 82.55069999999999 > 0 > 1 > estetrol > 0 $$$$