28204 -OEChem-10051719373D 55 58 0 1 0 0 0 0 0999 V2000 -4.9795 1.2125 -0.1875 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7432 0.2290 1.1693 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8250 -0.6238 0.3014 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5721 0.6424 -0.1940 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4054 -0.7700 -0.3127 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4155 0.5297 0.0537 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9664 0.4649 0.4810 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8960 0.5354 -0.4931 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7758 1.8748 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3434 1.8396 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8755 -1.7214 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3809 -2.0307 0.1627 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2440 -1.0404 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8058 -2.0323 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5751 -0.7763 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7479 0.6812 -1.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6592 1.7341 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0464 0.8433 1.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9441 0.6799 -2.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2599 -3.3665 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1717 1.6312 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8002 -0.8672 0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6498 0.3307 0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6685 -0.5399 1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4992 -0.8389 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4944 0.5188 1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 1.9298 1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2726 2.7944 -0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3579 2.0015 -1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 2.7012 0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7714 -2.5119 0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8130 -2.1752 -0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4561 -2.0050 1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8760 -1.2297 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7760 -1.4683 1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7622 -2.1613 -1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3458 -2.9088 -0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3548 -0.1495 -2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2443 1.6088 -2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7995 0.6397 -2.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4058 1.7995 1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3451 2.6819 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0481 0.6312 2.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3235 0.3038 2.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8958 1.9191 2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2964 -0.0435 -2.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6317 1.6786 -2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9582 0.5244 -2.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4540 -4.1930 -0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0911 -3.6258 0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6127 -3.3498 -1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7467 2.1541 -0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6324 2.4550 0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5056 1.6935 -1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2413 -1.8218 0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 52 1 0 0 0 0 2 23 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 24 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 22 2 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 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 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 M END > DB01564 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IVFYLRMMHVYGJH-PVPPCFLZSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](C)CC2=CC(=O)CC[C@]12C > InChI=1S/C21H32O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h12-13,16-18,23H,5-11H2,1-4H3/t13-,16-,17-,18+,19-,20-,21-/m0/s1 > IVFYLRMMHVYGJH-PVPPCFLZSA-N > C21H32O2 > 316.4776 > 316.240230268 > 2 > 55 > 2.964173003160315e-08 > 37.76940573646453 > 1 > 1 > 0 > 1 > (1S,3aS,3bR,4S,9aR,9bS,11aS)-1-hydroxy-1,4,9a,11a-tetramethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one > 3.55 > 3.933019062333334 > -4.45 > 0 > 0 > 4 > 0 > 18.798754628548718 > -0.5280731514980952 > 37.3 > 93.61659999999999 > 0 > 1 > 1.12e-02 g/l > biotin > 1 $$$$