5283734 -OEChem-10061700283D 74 76 0 1 0 0 0 0 0999 V2000 7.1843 0.3921 1.8937 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3877 -0.8307 -0.3333 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1767 1.5639 -1.9339 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9668 -0.8965 -0.2991 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2894 -0.1169 -0.0994 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1090 -0.2307 0.8051 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8311 1.3396 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 1.2635 0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -2.4053 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3213 -0.2362 -1.2117 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2757 -0.8179 0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3968 -0.6887 -1.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3237 -3.0567 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2669 -2.3161 1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6120 0.5536 -0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6690 -1.7110 -1.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4132 -0.1221 0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4053 0.0794 0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6434 0.9137 0.6763 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7209 -0.7264 0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7534 0.9454 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8608 -0.0300 0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2110 -0.7016 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2177 -0.4513 -0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9621 1.7476 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8891 1.4148 0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0852 -0.2849 -0.5161 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7934 1.8902 -0.6875 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1796 1.2417 -0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2043 2.2775 1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7329 -0.4761 0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5543 -0.4670 1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 1.8118 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9065 1.9557 -0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2829 1.6858 -0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1894 1.8398 1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6047 -2.5656 0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6007 -2.9638 -0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9197 0.1729 -2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6470 -1.0084 -1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9547 -1.2608 -2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4251 0.3607 -2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2066 -4.0935 0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7877 -3.1095 -0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9153 -2.4904 2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2315 -2.8170 1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2591 0.4975 -1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3724 1.6166 -0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9313 -2.2033 -2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7969 -2.2705 -0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6124 -1.7948 -2.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3094 0.9308 0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6948 -0.9718 0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7506 0.0916 1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3289 1.9440 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8299 -1.7906 0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3618 1.4547 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4958 0.4634 2.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7202 -0.4487 1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1210 -1.7955 0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5678 -1.0364 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0422 -0.3824 -1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4130 -1.0080 -1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6588 2.7520 0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7044 1.8597 -0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4551 1.2588 0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6755 -0.7016 -1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9174 2.9793 -0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7652 1.5021 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7368 1.6327 0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2612 3.3465 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6115 1.9675 2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9293 -0.5560 -1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3159 2.0157 -1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 58 1 0 0 0 0 2 27 1 0 0 0 0 2 73 1 0 0 0 0 3 28 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 18 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 20 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 21 1 0 0 0 0 19 55 1 0 0 0 0 20 22 2 0 0 0 0 20 56 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 28 1 0 0 0 0 26 30 2 0 0 0 0 27 29 1 0 0 0 0 27 67 1 0 0 0 0 28 29 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 M END > DB13689 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BJYLYJCXYAMOFT-RSFVBTMBSA-N/SDF?record_type=3d > CC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C > InChI=1S/C27H44O3/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4/h9-10,17-18,22-26,28-30H,4,6-8,11-16H2,1-3,5H3/b20-9+,21-10-/t18-,22-,23-,24+,25-,26+,27-/m1/s1 > BJYLYJCXYAMOFT-RSFVBTMBSA-N > C27H44O3 > 416.646 > 416.329045277 > 3 > 74 > 51.111801671891726 > 1 > 3 > 0 > 0 > (1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol > 5.36 > 4.513090884666667 > -4.60 > 1 > 3 > 0 > 15.288747760735948 > 14.392873609845417 > -1.1458764899557465 > 60.69 > 126.28889999999997 > 6 > 1 > 1.05e-02 g/l > tacalcitol > 0 $$$$