15020 -OEChem-10061700253D 54 57 0 1 0 0 0 0 0999 V2000 -5.3012 1.1494 0.0915 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5793 -0.1897 0.6163 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0766 0.3843 0.1509 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7816 -0.8782 -0.1932 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5572 0.2735 -0.3875 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1738 -0.7017 0.4242 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9083 0.5431 -0.1110 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1665 -1.0613 0.1640 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6490 1.6974 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0926 1.7830 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1057 -2.1596 0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2050 -1.8165 0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2440 0.3875 0.6415 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4667 1.4741 0.0905 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3258 -2.2928 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5492 -1.1209 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5478 0.2786 -1.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6275 -1.2753 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1512 0.5429 -1.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9385 1.2817 -0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4670 -0.0694 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4085 1.7698 1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1385 0.4002 1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8886 -0.9712 -1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0241 -0.5764 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1567 -1.0000 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6631 1.8068 -1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1023 2.5646 0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0572 1.8835 1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5706 2.6946 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6774 -3.0381 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0995 -2.1719 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0280 -2.6387 0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1964 -2.2355 -0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1297 0.6779 1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1222 2.3880 -0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7731 -3.1903 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3231 -2.4558 -1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2781 -1.3509 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9785 -1.4722 1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5336 0.0776 -2.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8747 -0.4712 -2.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 1.2526 -2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7334 -1.4751 -1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0361 -2.1409 0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2240 0.4904 -2.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7739 -0.2967 -1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6651 1.4610 -1.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5663 2.0604 0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0629 1.3666 -1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0662 2.6107 1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4045 2.0595 1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7284 0.9169 2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1102 0.9238 0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 54 1 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 26 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 15 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 16 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 20 1 0 0 0 0 14 22 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 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 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 M END > DB13587 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UXYRZJKIQKRJCF-TZPFWLJSSA-N/SDF?record_type=3d > [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)C[C@H](C)[C@]12C > InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1 > UXYRZJKIQKRJCF-TZPFWLJSSA-N > C20H32O2 > 304.4669 > 304.240230268 > 2 > 54 > 1.3061539949842332e-08 > 36.29686850866821 > 1 > 1 > 0 > 1 > (1S,3aS,3bR,5aS,9S,9aS,9bS,11aS)-1-hydroxy-9,9a,11a-trimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-one > 3.75 > 3.6982767290000007 > -4.68 > 0 > 0 > 4 > 0 > 19.37770535623561 > -0.883991531283366 > 37.3 > 88.15169999999999 > 0 > 1 > 6.41e-03 g/l > biotin > 1 $$$$