11809740 -OEChem-09051813343D 56 59 0 1 0 0 0 0 0999 V2000 4.3885 0.7396 0.0855 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4763 0.2000 -1.0348 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8886 -0.4490 -1.2085 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2843 -0.8838 0.3373 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0107 0.3843 -0.2180 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1478 -0.9045 -0.2074 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9584 0.3399 0.2039 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5115 0.4578 0.2554 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2081 -0.8741 -0.1762 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1941 1.6806 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2783 1.5732 -0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0430 -2.1648 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3151 -0.0249 -0.4287 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0673 -2.0662 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5076 -2.1143 0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4815 -1.5251 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2518 1.6187 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 0.5355 1.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.6916 1.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7056 -0.9015 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7572 1.6499 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3917 0.3018 -0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6349 0.4244 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6669 1.3109 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2450 -0.8368 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0379 0.2687 -1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0672 -0.9192 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1262 -0.9390 -1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2311 1.9561 1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6412 2.5153 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3118 1.5200 -1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8141 2.4881 -0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5689 -3.0339 0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9898 -2.3266 -1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2670 0.1221 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8581 -2.9598 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9641 -2.3408 1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0086 -3.0212 0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5799 -2.1351 1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1360 -1.7080 0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9171 -2.0505 -0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0850 1.5292 -1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8387 2.5885 -0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6880 1.4433 1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1528 0.6398 2.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6379 -0.2979 2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2009 1.6745 2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6275 0.6636 2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 -0.0561 2.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9031 -0.9158 1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1581 -1.8031 -0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2212 2.3836 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9827 1.9518 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6655 1.1690 1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4616 2.3541 -0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6559 1.0466 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 23 1 0 0 0 0 2 22 2 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 25 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 9 28 1 0 0 0 0 10 11 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 15 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 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 23 24 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 M END > DB13951 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ILCTUFVQFCIIDS-NGFSFWIMSA-N/SDF?record_type=3d > [H][C@@]12CC[C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C > InChI=1S/C21H32O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17-,18-,19-,20-,21-/m0/s1 > ILCTUFVQFCIIDS-NGFSFWIMSA-N > C21H32O3 > 332.484 > 332.23514489 > 2 > 56 > 39.03193489393447 > 1 > 0 > 0 > 1 > (1S,3aS,3bR,5aS,9aS,9bS,11aS)-9a,11a-dimethyl-7-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl acetate > 3.86 > 3.852383043000001 > -5.46 > 0 > 4 > 0 > -6.84311883739727 > 43.370000000000005 > 92.75459999999998 > 2 > 1 > 1.15e-03 g/l > dihydrotestosterone acetate > 0 $$$$