6540731 -OEChem-04261916553D 73 75 0 1 0 0 0 0 0999 V2000 -6.5588 -0.0586 2.2606 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 1.3488 -0.0421 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0378 0.8155 -0.5273 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2472 0.7233 -1.1240 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7441 -0.6446 -0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2262 -0.7302 -1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5235 2.8828 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1962 0.9315 0.4529 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6887 1.0940 -0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3442 0.8572 1.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9416 3.3246 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9097 2.5928 -0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4453 2.3937 0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4483 0.3318 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6935 0.2217 -0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1068 -0.7057 0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0637 0.6224 -0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3539 -1.3155 -0.2028 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0707 -0.2510 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5604 -1.2164 0.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4904 0.2070 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0341 -2.7627 -0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8743 -1.6973 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1471 -0.5221 1.0468 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5228 -2.4437 0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9881 -2.0400 0.9281 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8819 0.2345 1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8229 -1.8612 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1968 -2.3327 -1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3080 1.3577 -1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0158 1.1611 -2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0272 -1.3653 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2976 -0.9057 -1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0009 -1.1903 -2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2351 -1.3514 -0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8926 3.2540 -1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0935 3.3957 0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9640 0.3864 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9313 1.3973 2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 1.0043 1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5527 -0.2093 1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0120 4.4044 -0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2587 3.1656 1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7375 2.9620 -1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9117 2.9272 -0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3804 3.0648 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4507 2.5160 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7626 2.7279 1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8216 0.7783 -1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4208 -0.8228 -0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7352 -1.1535 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3330 1.6693 -0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6119 -0.7751 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3157 -1.7544 1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5197 1.2889 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0763 0.0183 -1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8348 -3.1963 -1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1177 -2.8154 -1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8941 -3.3958 0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2135 -0.2733 1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4721 -3.5281 0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9634 -2.2367 1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5788 -2.4043 0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3734 -2.5260 1.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7570 0.2808 1.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0961 0.8366 0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0522 0.7035 1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0723 -1.4249 -0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6815 -1.7166 0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6987 -2.9408 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0792 -3.4119 -1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7836 -1.8229 -2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7101 0.9005 2.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 73 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 30 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 11 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 38 1 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 16 2 0 0 0 0 14 49 1 0 0 0 0 15 17 1 0 0 0 0 15 50 1 0 0 0 0 16 18 1 0 0 0 0 16 51 1 0 0 0 0 17 19 2 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 18 53 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 20 54 1 0 0 0 0 21 24 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 25 1 0 0 0 0 23 29 2 0 0 0 0 24 26 1 0 0 0 0 24 60 1 0 0 0 0 25 26 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 M END > DBMET02437 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MECHNRXZTMCUDQ-PNXBIAHGSA-N/SDF?record_type=3d > [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@H](O)CCC1=C)[C@H](C)\C=C\[C@H](C)C(C)C > InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25+,26+,27-,28+/m0/s1 > MECHNRXZTMCUDQ-PNXBIAHGSA-N > C28H44O > 396.659 > 396.339216037 > 1 > 73 > 50.905913618234266 > 1 > 1 > 0 > 0 > (1R,3Z)-3-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol > 7.59 > 7.050558194333334 > -5.96 > 0 > 3 > 0 > 18.384341369959035 > -1.3184890847799178 > 20.23 > 128.88969999999998 > 5 > 0 > 4.33e-04 g/l > 25-hydroxyergocalciferol > 1 $$$$