5281104 -OEChem-02061916193D 74 76 0 1 0 0 0 0 0999 V2000 -8.5697 -1.5654 0.3937 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6295 -0.4524 -0.9561 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8298 -2.4501 -1.3976 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4594 1.4168 -0.1107 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8404 1.0276 0.4704 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4424 1.0133 1.0820 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5788 -0.3185 1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0628 -0.3836 1.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2812 2.9269 -0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9968 0.9599 -0.5167 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8916 1.2978 0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1479 0.6274 -1.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1933 3.2914 -0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1456 2.7539 0.4609 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2145 2.3145 -1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2622 0.5258 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8768 0.3899 0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9442 -0.5869 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2553 0.7092 0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2091 -1.0215 0.5747 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2414 -0.1988 0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4457 -1.1061 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6734 0.1582 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9906 -1.6556 0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9356 -2.3349 1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2398 -0.7324 -0.8182 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5890 -2.5639 -0.1948 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0490 -2.2194 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2764 -2.0963 -1.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8228 0.2731 -0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 1.7571 1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1899 1.6528 1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8782 -1.1800 0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -0.3705 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -0.6343 2.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3853 -1.1635 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6412 3.5008 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8405 3.2773 -1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7768 0.2280 -1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9076 0.6934 -1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3800 -0.4383 -1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7235 1.0103 -2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2877 4.3829 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5059 2.9106 -1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9831 3.3335 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1545 3.0026 0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1345 3.1507 -0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5251 2.4618 -2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2171 2.3667 -1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6311 1.1694 0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5950 -0.6180 1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5664 -1.2321 -0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5507 1.7232 0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4530 -0.2881 1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7823 1.2112 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2694 0.0424 1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4777 -1.8812 1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9465 -1.9399 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7573 -0.4997 -1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5279 -3.6097 0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6480 -3.1422 0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1168 -2.2067 2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8134 -2.6631 1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4130 -2.8121 -1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6795 -2.4901 0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2007 -2.1619 -2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4687 -1.8085 -2.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0844 -3.1104 -1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9842 0.9927 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0520 0.6704 -1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7659 0.2218 -1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7125 -0.9368 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7186 0.4901 -1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9105 -2.6875 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 72 1 0 0 0 0 2 26 1 0 0 0 0 2 73 1 0 0 0 0 3 27 1 0 0 0 0 3 74 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 13 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 39 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 18 2 0 0 0 0 16 50 1 0 0 0 0 17 19 1 0 0 0 0 17 51 1 0 0 0 0 18 20 1 0 0 0 0 18 52 1 0 0 0 0 19 21 2 0 0 0 0 19 53 1 0 0 0 0 20 22 1 0 0 0 0 20 25 1 0 0 0 0 20 54 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 29 1 0 0 0 0 22 30 1 0 0 0 0 23 26 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 27 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 28 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 M END > DB00910 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BPKAHTKRCLCHEA-UBFJEZKGSA-N/SDF?record_type=3d > [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1)[C@H](C)\C=C\[C@H](C)C(C)(C)O > InChI=1S/C27H44O3/c1-18(8-9-19(2)26(3,4)30)24-12-13-25-21(7-6-14-27(24,25)5)11-10-20-15-22(28)17-23(29)16-20/h8-11,18-19,22-25,28-30H,6-7,12-17H2,1-5H3/b9-8+,21-11+/t18-,19+,22-,23-,24-,25+,27-/m1/s1 > BPKAHTKRCLCHEA-UBFJEZKGSA-N > C27H44O3 > 416.6365 > 416.329045274 > 3 > 74 > 51.06440696063265 > 1 > 3 > 0 > 0 > (1R,3R)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}cyclohexane-1,3-diol > 5.27 > 4.258511421 > -4.79 > 0 > 3 > 0 > 15.514647010033444 > 14.811642565804979 > -1.0302987747658643 > 60.69 > 127.9486 > 5 > 1 > 6.80e-03 g/l > paricalcitol > 0 $$$$