8955 -OEChem-08311818393D 55 58 0 1 0 0 0 0 0999 V2000 -5.5161 1.0975 0.7528 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4375 0.2684 0.9396 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2860 0.2529 0.0644 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4603 -0.9720 -0.3771 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0227 -0.9589 0.1534 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6941 0.3347 -0.3302 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1822 0.4182 0.2014 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6099 1.5013 -0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6409 -0.1122 -0.5817 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1470 1.6141 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 -2.1520 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -1.6319 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7442 -2.1985 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8835 -0.9412 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4229 0.3937 1.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9467 1.4951 -0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2241 -2.0853 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2112 0.8310 1.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3897 -0.9766 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2442 1.0078 -1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8085 0.6555 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1156 0.2359 -0.3124 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1762 1.9225 -0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3871 -0.9562 -1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0382 -0.9812 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7554 0.2497 -1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6320 1.4690 -1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1465 2.4090 -0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6016 0.0501 -1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1449 1.8545 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 2.4747 -0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1246 -3.0407 -0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2791 -2.4268 1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4600 -1.9009 0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1646 -2.1113 -1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3921 -3.0750 0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5409 -2.3946 -1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9628 1.3120 1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4563 0.4468 2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9675 -0.4421 2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3170 1.8884 -1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1774 2.3656 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7802 -3.0161 -0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8351 1.8479 1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2277 0.8209 2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6124 0.1561 2.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7857 -1.8728 -0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6166 -1.0848 1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7902 1.8815 -1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0082 0.3776 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0333 -0.0887 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3468 1.7092 -1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3858 2.6656 -0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1002 2.3275 -0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1255 0.5973 1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 55 1 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 21 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 16 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 22 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 23 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 M END > DB02789 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ORNBQBCIOKFOEO-QGVNFLHTSA-N/SDF?record_type=3d > [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C > InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1 > ORNBQBCIOKFOEO-QGVNFLHTSA-N > C21H32O2 > 316.4776 > 316.240230268 > 2 > 55 > 38.08645703431432 > 1 > 1 > 0 > 1 > 1-[(1S,3aS,3bS,7S,9aR,9bS,11aS)-7-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]ethan-1-one > 4.06 > 3.581358452666668 > -4.37 > 0 > 4 > 0 > 19.403038799839706 > 18.20428950550382 > -1.3972432940071755 > 37.3 > 93.7567 > 1 > 1 > 1.36e-02 g/l > pregnenolone > 1 $$$$