246983 -OEChem-10051720203D 81 84 0 1 0 0 0 0 0999 V2000 -6.4759 1.4137 0.0126 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1123 0.6203 0.4367 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4652 -0.7497 0.0351 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6215 0.2892 0.3461 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2562 0.5861 -0.0938 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0507 -0.6692 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9080 -0.8409 -0.1065 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7028 0.4785 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2728 -1.7077 0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.6901 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7100 -1.1410 0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9311 1.7538 -0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4886 -0.8806 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7547 -1.9270 0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2387 -1.7559 0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8097 1.3710 -1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5830 1.2613 1.0195 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7640 1.0754 1.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7113 -1.1967 -1.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1046 0.3340 -0.8391 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1497 0.8832 -1.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5517 1.3657 1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9313 -2.1654 -0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0736 -1.0094 1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0599 0.8425 0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3872 2.6684 0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5703 0.7904 -0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0282 0.4347 -0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5917 -0.7883 -0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0872 -0.9341 -0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8513 -2.0924 -0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8867 0.2398 -0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6279 -1.2674 -1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2569 -2.7450 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8883 -1.7167 1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9716 1.4926 -1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9618 2.6950 -0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1099 -1.1561 1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3662 -1.7625 0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2305 2.0902 -1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2235 2.5511 0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6434 -2.6816 -0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2788 -2.3346 1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6998 -2.7496 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3564 -1.3534 1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1060 1.3188 -2.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8974 2.4369 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3952 1.3046 2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3108 1.0671 2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2234 0.4350 2.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0992 2.0973 2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2395 -0.5268 -2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7711 -1.2669 -1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2889 -2.1948 -1.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0324 0.0215 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6173 1.7182 -2.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9566 0.1074 -2.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1358 2.3791 1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6137 1.4948 1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1189 0.8740 2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0234 -2.2633 -0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5281 -3.0718 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5987 -2.1498 -1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1691 -0.9700 1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7362 -0.2139 2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8041 -1.9630 1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2165 -0.1334 1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6845 1.5459 1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2686 2.6660 -0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5446 3.1861 0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2575 3.2972 0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8859 2.1014 -0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4351 1.7604 -1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9929 0.0719 -1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6887 1.2995 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5985 0.0322 -0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4785 -1.4577 0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3507 -1.5090 -1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1877 -2.6602 0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7704 -1.9607 -0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0359 -2.6934 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 72 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 19 1 0 0 0 0 4 11 1 0 0 0 0 4 17 1 0 0 0 0 4 32 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 5 22 1 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 33 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 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 20 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 21 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 27 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 27 28 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 28 29 2 0 0 0 0 28 75 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 M END > DB03696 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CAHGCLMLTWQZNJ-BQNIITSRSA-N/SDF?record_type=3d > [H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C > InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1 > CAHGCLMLTWQZNJ-BQNIITSRSA-N > C30H50O > 426.7174 > 426.386166222 > 1 > 81 > 1.5596191927020906e-08 > 55.05559169383237 > 1 > 1 > 0 > 0 > (1R,3aR,5aR,7S,9aS,11aR)-3a,6,6,9a,11a-pentamethyl-1-[(2R)-6-methylhept-5-en-2-yl]-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol > 7.72 > 7.706672521 > -6.06 > 0 > 0 > 4 > 0 > 19.553786825962863 > -0.8069736423238432 > 20.23 > 134.5447 > 4 > 0 > 3.76e-04 g/l > biotin > 1 $$$$