250948 -OEChem-09021823403D 61 64 0 1 0 0 0 0 0999 V2000 -3.0414 0.0852 1.3429 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9690 0.6746 -1.2699 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7750 0.1371 1.3168 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2869 -0.4549 1.2880 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5464 0.6990 -0.5339 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7409 -0.6235 -0.3822 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7143 -0.4827 -0.8559 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4052 0.5965 0.0272 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8602 1.7661 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9517 0.2147 -0.0692 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9415 0.6889 -0.2800 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6306 1.9373 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6396 -1.6659 -1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0238 -1.1833 -0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6077 1.2156 -2.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4873 -1.7721 -0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5776 -0.7006 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5851 1.7240 0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7767 -1.8797 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2106 1.1260 -1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0943 1.0898 -0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1052 1.7130 0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8037 -0.8365 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1272 -1.9260 -0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6424 0.3251 0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4262 -3.2417 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1153 2.4965 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1834 -0.4999 1.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8936 -1.2223 3.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6992 -0.8906 0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7113 -0.1722 -1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3243 0.2532 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9289 1.4928 1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3559 2.7370 0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7279 2.4042 -1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0559 2.6437 0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 -2.6708 -0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5183 -1.6665 -2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6192 1.3714 -2.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1411 0.5285 -2.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1188 2.1812 -2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9605 -2.6649 -1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2533 1.5204 1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2512 2.7399 0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2823 1.1404 -1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7549 0.4514 -2.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8256 2.1327 -1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4780 2.3561 1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4978 2.0964 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2633 -1.8027 0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1400 -1.6282 -0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0331 -2.9208 -1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3172 -3.2403 -1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7565 -4.0151 -0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7096 -3.5496 0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7560 2.5338 1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5177 3.1555 -0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1488 2.8569 0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5423 -0.5131 3.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1463 -2.0003 2.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8098 -1.6951 3.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 28 1 0 0 0 0 2 21 2 0 0 0 0 3 25 2 0 0 0 0 4 28 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 15 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 24 2 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 2 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 17 23 2 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 26 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 27 1 0 0 0 0 22 25 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 M END > DB14659 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UDKABVSQKJNZBH-DWNQPYOZSA-N/SDF?record_type=3d > [H][C@@]12CC(=C)[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C > InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3/t19-,20+,22+,23-,24+,25+/m1/s1 > UDKABVSQKJNZBH-DWNQPYOZSA-N > C25H32O4 > 396.527 > 396.23005951 > 3 > 61 > 44.81774109708116 > 1 > 0 > 0 > 1 > (1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-5,9a,11a-trimethyl-2-methylidene-7-oxo-1H,2H,3H,3aH,3bH,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate > 3.87 > 3.8190250483333323 > -5.43 > 0 > 4 > 0 > 17.53878791978821 > -4.860752082880132 > 60.440000000000005 > 112.82749999999997 > 3 > 1 > 1.47e-03 g/l > melengestrol acetate > 0 $$$$