90952301 -OEChem-04202113543D 68 72 0 1 0 0 0 0 0999 V2000 2.2473 -0.1311 0.5576 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2108 -0.3797 -2.2325 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5846 -0.2463 0.9198 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 2.6438 0.4467 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3016 2.8903 -1.7541 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2246 0.2847 -2.6538 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5791 -1.7841 -1.5243 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7702 -1.5410 0.7341 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4805 0.2939 0.7844 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4624 -0.5312 -0.0618 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6622 0.6610 -0.1132 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2570 -0.9513 0.8231 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3918 -0.5959 -0.6313 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5910 0.3024 1.4422 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1363 -1.7273 -0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8051 1.5292 1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4272 -1.3566 -1.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6006 1.1368 2.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7806 1.5483 0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2101 -1.7792 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6026 -0.0820 2.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5604 0.0949 -1.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8478 1.4467 -0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 -0.9184 1.5761 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9919 -2.1419 0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9933 -1.5191 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5455 1.0491 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5878 1.8762 0.3193 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9237 1.6505 -1.1542 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8977 -0.5647 -0.4345 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1017 0.6829 -1.2891 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1713 -1.3372 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8325 -0.3238 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0762 0.1280 -0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2435 1.2057 -0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6403 -1.5791 1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2148 0.9324 0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3512 -2.5178 -0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4429 -2.1601 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5145 2.0802 2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4845 2.2127 0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1708 -0.7476 -2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8982 -2.2655 -1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1175 2.0458 2.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9437 0.5721 3.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4631 2.5859 0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1654 1.1822 1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6517 -2.7136 -0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1307 -1.2228 -0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2448 -0.6517 3.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0653 0.8336 2.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7102 2.2260 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8574 1.4794 -0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3969 -1.2837 2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 -2.8387 1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 -2.6658 0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2374 -1.9481 1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5234 -2.3551 -0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7282 -1.0053 1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2805 0.7739 2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3998 2.4478 0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0471 1.2962 -1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1339 -1.2399 -0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0357 1.1909 -1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2238 2.7658 1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0619 3.2457 -1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4022 -0.1659 -2.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4156 -2.2930 -1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 27 1 0 0 0 0 2 22 2 0 0 0 0 3 27 1 0 0 0 0 3 30 1 0 0 0 0 4 28 1 0 0 0 0 4 65 1 0 0 0 0 5 29 1 0 0 0 0 5 66 1 0 0 0 0 6 31 1 0 0 0 0 6 67 1 0 0 0 0 7 32 1 0 0 0 0 7 68 1 0 0 0 0 8 32 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 12 36 1 0 0 0 0 13 17 1 0 0 0 0 13 22 1 0 0 0 0 13 26 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 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 19 23 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 25 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 29 31 1 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 M END > DBMET03361 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JGNAYBFRYHOLMC-VXWKKSKOSA-N/SDF?record_type=3d > [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](CC[C@]12[H])OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O > InChI=1S/C24H36O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h11-16,18-21,23,26-28H,2-10H2,1H3,(H,29,30)/t11-,12+,13-,14+,15+,16-,18-,19-,20+,21-,23?,24-/m0/s1 > JGNAYBFRYHOLMC-VXWKKSKOSA-N > C24H36O8 > 452.544 > 452.241018119 > 8 > 68 > -0.9996526740349849 > 48.872683192545736 > 1 > 4 > 0 > 1 > (2S,3S,4S,5R)-6-{[(3aS,3bR,5aS,7R,9aS,9bR,11aS)-11a-methyl-1-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 1.48 > 2.016676308999999 > -3.08 > 0 > -1 > 5 > -1 > 12.227618835062177 > 3.549131903948128 > -3.686499226543963 > 133.52 > 111.61449999999996 > 3 > 1 > 3.74e-01 g/l > 19-norandrosterone > 0 $$$$