440711 -OEChem-10051720403D 75 78 0 1 0 0 0 0 0999 V2000 -3.4124 -1.5884 -1.2607 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5175 1.9488 0.2651 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7493 -0.8767 -0.0682 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4456 -1.7721 0.3156 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7854 -1.2566 -0.2196 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0378 0.1841 0.3125 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8938 -1.7070 0.5623 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5212 0.4976 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0117 -3.1742 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3938 0.7773 -0.2444 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8111 1.1185 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5257 -3.1668 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9335 -2.1852 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 -1.3363 0.1496 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9517 -0.7157 -1.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5178 -0.2656 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7818 2.0092 0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2883 -1.5729 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2506 1.2190 -1.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9344 0.2330 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6169 0.1628 0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1991 2.5281 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2311 1.4211 0.5727 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3290 -2.2428 0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0523 0.5937 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2622 2.0784 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6894 2.6098 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7378 1.8362 0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0638 2.6425 -1.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5304 -1.7773 1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7584 -1.2439 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1581 0.0830 1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8255 -1.6080 1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5064 0.4021 1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2894 1.2327 0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4983 -3.9490 0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1784 -3.3763 -1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7121 1.4155 -0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9634 2.0440 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0570 -3.5559 -0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7575 -3.8310 1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8905 -3.1029 -0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8211 -2.4864 1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 -0.3314 -2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1641 -1.6626 -2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7316 0.0070 -1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6943 1.7484 1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0818 2.8351 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1277 -2.2611 0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5712 2.0712 -1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2043 1.5380 -2.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 0.4088 -2.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6676 -0.5587 -0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1046 0.5132 -1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0191 0.7659 -0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3773 0.4425 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2870 2.9658 -0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4149 3.3494 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2431 1.1008 1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1090 -3.3035 0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3510 -2.0571 1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3395 -2.1088 0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3453 -1.5138 -1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2745 0.4066 -1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7527 0.0054 0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1648 1.2341 0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5579 2.6802 -0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0034 2.2480 1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7027 3.6474 0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4565 1.7733 1.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7084 2.3412 0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8764 0.8198 0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1354 1.6353 -1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0337 3.1318 -1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3209 3.2028 -1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 63 1 0 0 0 0 2 23 1 0 0 0 0 2 66 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 31 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 12 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 18 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 21 1 0 0 0 0 14 24 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 22 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 23 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 25 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 26 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 M END > DB04704 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MCKLJFJEQRYRQT-MGNSQDQZSA-N/SDF?record_type=3d > CC(C)CCC[C@@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C > InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27+/m0/s1 > MCKLJFJEQRYRQT-MGNSQDQZSA-N > C27H46O2 > 402.6529 > 402.349780716 > 2 > 75 > 5.4852044899484914e-08 > 50.56754661203492 > 1 > 2 > 0 > 0 > (1S,3aS,3bS,7S,9aR,9bS,11aS)-1-[(2R)-2-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol > 6.06 > 5.797681805666667 > -5.85 > 0 > 0 > 4 > 0 > 18.20428950550382 > -0.25845961692815167 > 40.46 > 122.29859999999998 > 5 > 0 > 5.71e-04 g/l > biotin > 0 $$$$