457964 -OEChem-05032312553D 58 61 0 1 0 0 0 0 0999 V2000 3.8297 1.7564 0.5482 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8042 1.5158 0.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1355 0.9164 -2.2765 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4422 0.9508 -1.5136 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7303 -0.1320 0.5319 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8185 0.0321 0.8890 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0252 -1.6371 0.3016 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6515 -0.5508 -0.3321 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7578 0.1327 1.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0403 -0.4734 1.0217 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5468 -1.7996 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1592 0.7827 -0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2959 -2.1791 -0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2208 -0.3509 -0.2537 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2205 -1.9956 -0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6115 0.4753 -0.0542 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1933 1.5256 1.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 0.6244 -1.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1796 -0.7348 2.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5767 0.9245 0.5725 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4874 1.9859 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7564 -0.2100 -1.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9646 -1.5589 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9692 -0.0005 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6574 -2.2194 1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3339 0.0539 -1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5288 -0.4093 2.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8470 1.1926 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7869 -0.6491 1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7866 -2.6349 1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0022 -2.0368 -0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0592 1.8352 -0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5065 0.6468 -1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5179 -3.2450 -1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6221 -1.6811 -1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7132 -2.2932 -1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5538 -2.7055 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4043 2.2213 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2942 1.6916 2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6445 -0.2393 -1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8383 1.5048 -1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 -1.8202 2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5351 -0.4376 3.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1968 -0.5180 2.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7300 0.6647 1.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8324 2.9066 0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2854 2.2853 -0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8439 -0.0824 -1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5117 -1.0884 -2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8724 -2.4538 -0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5959 -1.8093 1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0366 -1.3476 0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9270 -0.9805 -1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7035 -0.0506 0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4423 1.6368 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6442 1.9870 -0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4674 1.0016 -3.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9555 0.8226 -2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 55 1 0 0 0 0 2 20 1 0 0 0 0 2 56 1 0 0 0 0 3 22 1 0 0 0 0 3 57 1 0 0 0 0 4 24 1 0 0 0 0 4 58 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 25 1 0 0 0 0 8 14 1 0 0 0 0 8 15 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 11 1 0 0 0 0 10 16 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 18 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 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 23 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 24 1 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 M END > DB17742 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NOFOAYPPHIUXJR-APNQCZIXSA-N/SDF?record_type=3d > [H][C@]12C[C@@H]3C[C@]1(CC[C@]3(O)CO)[C@@]1(C)CC[C@@H](O)[C@@](C)(CO)[C@]1([H])CC2 > InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15+,16+,17+,18+,19-,20-/m0/s1 > NOFOAYPPHIUXJR-APNQCZIXSA-N > C20H34O4 > 338.488 > 338.245709575 > 4 > 58 > 0.003809369637529401 > 38.67472055696494 > 1 > 4 > 0 > 1 > (1S,2S,5R,6R,7R,10S,12R,13R)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.0^{1,10}.0^{2,7}]hexadecane-5,13-diol > 1.0900845609999998 > 0 > 0 > 4 > 0 > 80.92 > 92.38489999999997 > 2 > 1 > (1S,2S,5R,6R,7R,10S,12R,13R)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.0^{1,10}.0^{2,7}]hexadecane-5,13-diol > 0 $$$$