108059 -OEChem-08131817073D 57 60 0 1 0 0 0 0 0999 V2000 2.8482 0.2287 -1.2870 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6946 0.6340 1.3926 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9718 -0.0204 -1.2086 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1091 -0.2417 -1.2235 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2755 0.5685 0.5992 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5265 -0.7488 0.2672 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9429 -0.7319 0.7023 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6739 0.4389 -0.0163 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7130 0.1899 0.1284 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5718 1.6993 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9272 1.7837 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4379 -1.8339 0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1688 0.5203 0.4207 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6497 -2.0566 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8169 -1.2643 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2704 0.9034 2.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1013 -2.0178 0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8525 -0.8349 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9069 1.6116 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8054 1.0751 0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4161 1.5232 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0723 -1.0105 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9325 -1.9966 0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8961 0.1532 -0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7576 2.5258 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0234 -0.2607 -1.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7968 -0.8374 -3.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 -0.8840 -0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0037 -0.5820 1.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6567 0.2188 -1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6703 1.5442 -1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0291 2.6696 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0620 2.1460 1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3665 2.5460 -0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2857 -2.7900 0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2796 -1.9712 1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2044 0.7968 1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1431 -2.8880 0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6086 -2.2617 -0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8170 0.1646 2.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 1.8750 2.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2632 0.9619 2.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1281 -1.9568 1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5852 -2.9638 0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6476 1.5268 -1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5838 2.6057 -0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8884 2.2672 -0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7308 1.7160 0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5277 -1.9906 -0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9405 -1.6411 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8547 -3.0363 0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4034 2.6482 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1247 3.0876 0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7714 2.9358 0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4418 -0.0568 -3.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0733 -1.6543 -3.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7395 -1.2343 -3.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 26 1 0 0 0 0 2 20 2 0 0 0 0 3 24 2 0 0 0 0 4 26 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 23 2 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 22 2 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 25 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 M END > DB14583 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CKFBRGLGTWAVLG-GOMYTPFNSA-N/SDF?record_type=3d > [H][C@@]12CC(=C)[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] > InChI=1S/C23H30O4/c1-13-11-21-20-7-5-16-12-17(26)6-8-18(16)19(20)9-10-22(21,4)23(13,14(2)24)27-15(3)25/h12,18-21H,1,5-11H2,2-4H3/t18-,19+,20+,21-,22-,23-/m0/s1 > CKFBRGLGTWAVLG-GOMYTPFNSA-N > C23H30O4 > 370.489 > 370.214409446 > 3 > 57 > 41.78926460374211 > 1 > 0 > 0 > 1 > (1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-11a-methyl-2-methylidene-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate > 2.52 > 3.6375383133333345 > -5.20 > 0 > 4 > 0 > 18.326770973050806 > 17.46166679579882 > -4.725841469268334 > 60.440000000000005 > 102.95379999999997 > 3 > 1 > 2.31e-03 g/l > nestorone > 0 $$$$