9820838 -OEChem-09051812223D 59 62 0 1 0 0 0 0 0999 V2000 -2.9317 -0.3734 1.2279 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9676 0.5817 -1.1297 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6914 -0.5636 1.3864 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0453 -1.2691 0.9674 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4999 0.5274 -0.5619 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6778 -0.7797 -0.6001 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7859 -0.5690 -1.0078 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4651 0.3545 0.0507 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8831 -0.0605 -0.1613 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8394 1.4676 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6830 1.6957 0.2554 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5551 -1.7227 -1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9930 -1.3655 -0.9848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9952 0.5401 -0.2152 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5280 -1.9092 -1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6249 1.2202 -1.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9887 -1.6990 -1.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6856 -0.7865 -0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9764 2.7537 -0.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6544 1.2678 0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0418 0.8673 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1714 1.2290 0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8688 -1.1465 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0179 2.1639 0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6492 -0.1977 0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0781 -0.9791 1.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9876 -1.2473 3.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6505 -1.2050 0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8429 -0.0934 -1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 -0.1800 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9547 1.0441 1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3428 2.4388 0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0319 2.1350 1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3297 -2.7743 -1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 -1.5588 -2.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6057 -1.2600 -1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3859 -2.2207 -0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1295 1.1536 -1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 -2.5436 -1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 -2.4516 -0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6791 1.2806 -2.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3115 0.6946 -2.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0042 2.2422 -1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0525 -1.2554 -2.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4839 -2.6759 -1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9940 2.3391 -1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2427 3.5659 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9572 3.2108 -0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3274 0.8043 1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3350 2.3143 1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5840 1.6950 1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5505 1.7693 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3286 -2.1047 -0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5881 2.0420 1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4711 2.9229 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0482 2.5089 0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8705 -0.3050 3.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1471 -1.9156 3.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9082 -1.7316 3.4681 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 21 2 0 0 0 0 3 25 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 15 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 21 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 19 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 23 2 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 23 53 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 26 27 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 M END > DB11440 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IWSXBCZCPVUWHT-VIFKTUCRSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)C[C@H](C)[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] > InChI=1S/C23H32O4/c1-13-12-22(4)20(9-10-23(22,14(2)24)27-15(3)25)19-7-5-16-11-17(26)6-8-18(16)21(13)19/h11,13,18-21H,5-10,12H2,1-4H3/t13-,18-,19-,20-,21+,22-,23-/m0/s1 > IWSXBCZCPVUWHT-VIFKTUCRSA-N > C23H32O4 > 372.505 > 372.23005951 > 3 > 59 > 42.06302228121561 > 1 > 0 > 0 > 1 > (1R,3aS,3bR,9aR,9bS,10S,11aS)-1-acetyl-10,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate > 2.95 > 3.8292766643333342 > -4.88 > 0 > 4 > 0 > 18.368681130909483 > 17.68155616096511 > -4.72764091848616 > 60.440000000000005 > 103.33029999999998 > 3 > 1 > 4.89e-03 g/l > norgestomet > 0 $$$$