66414 -OEChem-01161812393D 48 51 0 1 0 0 0 0 0999 V2000 5.3258 1.6124 0.2298 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5098 1.7027 -0.4056 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3660 -0.8243 0.3640 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0262 0.7287 0.1210 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5289 -0.6573 -0.3369 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0773 -0.9118 0.0681 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1731 0.1564 -0.6187 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4856 0.6423 -0.3650 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1756 1.7958 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6194 -1.6059 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6712 1.5947 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 -0.7907 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5912 -2.3061 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9815 0.9619 1.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 -0.0943 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8086 -2.5459 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 -1.3847 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2600 0.9236 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1211 -1.6081 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6167 0.6855 -0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0472 -0.5788 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7873 2.5038 0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5647 -0.6968 -1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9810 -0.8297 1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2694 0.0222 -1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5379 0.7722 -1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3427 1.7552 -1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4749 2.8014 -0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 -2.5264 -0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4648 -1.8901 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4364 1.8552 0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1373 2.3210 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5038 -0.8200 0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5499 -1.2071 -0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2612 -3.0850 0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5796 -2.4013 -1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3530 1.9630 1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9704 0.8914 2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5986 0.2451 2.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7346 -2.7448 1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2240 -3.4443 -0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2348 1.4307 -0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9644 1.9203 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4634 -2.5978 0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8694 -0.0131 0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8841 3.0300 1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1785 1.8906 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5436 3.2443 0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 42 1 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 21 1 0 0 0 0 3 45 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 23 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 24 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 25 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 M END > DB02342 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CQOQDQWUFQDJMK-SSTWWWIQSA-N/SDF?record_type=3d > [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C(OC)=C3 > InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1 > CQOQDQWUFQDJMK-SSTWWWIQSA-N > C19H26O3 > 302.4079 > 302.188194698 > 3 > 48 > 35.20085771933594 > 1 > 2 > 0 > 1 > (1S,3aS,3bR,9bS,11aS)-8-methoxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol > 3.70 > 3.587830062666667 > -4.49 > 0 > 4 > 0 > 19.37769223665156 > 10.29090278168336 > -0.8839539517980656 > 49.69 > 86.36789999999999 > 1 > 1 > 9.68e-03 g/l > 2-methoxyestradiol > 0 $$$$