5283748 -OEChem-09212318213D 74 76 0 1 0 0 0 0 0999 V2000 5.7811 -1.8677 1.2724 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8259 -2.2975 -0.5730 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0416 -0.9461 -2.1027 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6793 1.5663 0.2776 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9942 0.7795 0.5121 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2510 0.3943 -0.1227 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5427 -0.4955 1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0534 -0.6842 0.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7597 2.5914 -0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1100 1.5216 1.2337 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6635 0.8561 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 2.2929 1.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4679 2.5686 -1.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7778 2.1686 -1.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3320 0.5962 1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4666 2.8029 0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7573 0.1834 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8737 0.0216 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1176 -0.8533 0.3202 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0996 0.6416 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6774 -1.5261 -0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1950 -0.0314 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6764 -2.4957 -1.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1659 -0.5194 -2.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5885 0.4578 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1320 -1.2978 0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4746 -0.6410 -0.7785 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0052 -2.3954 0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4389 -1.9160 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3823 -1.4757 1.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3435 0.4728 -0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0986 -0.0123 -1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6622 -0.4062 2.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1240 -1.3656 0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5497 -0.5588 1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1428 -1.6895 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8588 3.6108 -0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6343 2.4130 -1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7894 1.8111 2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1812 1.6226 2.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7777 2.7293 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8870 3.1186 1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5829 3.5505 -2.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2726 1.8605 -2.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5358 2.1086 -1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0734 2.9660 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1310 1.1627 1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0732 -0.2167 2.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3992 3.2207 0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6318 2.6271 -0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7203 3.5875 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5881 -0.7808 0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1024 -0.5969 -0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1175 0.8332 -0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9079 -0.2528 0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2478 1.5797 -0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9508 -2.2884 0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1374 -3.0140 -2.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3771 -3.2852 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7800 -1.9889 -1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3411 0.0564 -2.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8843 0.1813 -1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6909 -1.0285 -2.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5441 1.3013 -0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0492 0.8282 0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5059 -0.2807 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4755 -1.6912 -0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5658 -2.7615 -0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0361 -3.2560 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9311 -1.7290 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9940 -2.7152 -0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3687 -2.4325 2.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8005 -0.6796 2.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0940 -1.1588 -2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 57 1 0 0 0 0 2 21 1 0 0 0 0 2 67 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 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 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 58 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 27 1 0 0 0 0 25 64 1 0 0 0 0 25 65 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 66 1 0 0 0 0 28 29 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 M END > DB18406 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FCKJYANJHNLEEP-XRWYNYHCSA-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)CC[C@@H](O)C(C)(C)O > InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24-,25-,27+/m1/s1 > FCKJYANJHNLEEP-XRWYNYHCSA-N > C27H44O3 > 416.646 > 416.329045277 > 3 > 74 > 0.047301871482228544 > 51.24386809376805 > 1 > 3 > 0 > 0 > (3R,6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol > 4.579442462666668 > 1 > 0 > 3 > 0 > 15.325111733971047 > 13.849642780244134 > -1.3184890847799178 > 60.69 > 126.42209999999999 > 6 > 1 > secalciferol > 0 $$$$