87808350 -OEChem-04261917003D 74 76 0 1 0 0 0 0 0999 V2000 -2.2131 1.0972 1.7243 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5172 0.1317 1.2969 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7245 1.3810 -0.2157 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0019 0.6971 0.3622 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3687 0.6062 0.5700 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6230 -0.8006 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0846 -0.8559 0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5879 2.9022 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3008 0.9428 -0.3992 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7617 1.0040 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6206 1.1493 -1.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8162 3.3249 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9550 2.4898 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6119 2.4387 -0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4406 0.2055 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7797 0.1454 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1634 -0.7459 -0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1070 0.5560 -0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3032 -1.4909 0.3066 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1265 -0.3031 -0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6415 -1.2665 -0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5175 0.1679 -0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9175 -2.9724 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9884 -1.7418 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5995 -0.4372 -0.0084 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0477 -2.3695 0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4591 -1.9573 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7976 -2.0446 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0266 0.2161 -0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0147 -2.4699 -0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2967 0.8800 1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9441 -1.3280 -0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0551 -1.3284 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2494 -1.4312 1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3091 -1.3554 -0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2971 3.2425 0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8195 3.4754 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2059 0.5806 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7215 0.0949 -2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3933 1.7002 -2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3378 1.4907 -2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8560 3.2454 1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9728 4.3854 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8773 2.8434 0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0257 2.6993 -1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7496 0.4295 2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5898 2.9186 0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6216 2.5949 -0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9436 2.9738 -1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7087 0.4861 1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5802 -0.8859 0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -1.0244 -1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3052 1.6069 -0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4268 -1.1254 1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5319 -1.6297 -1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5765 1.2623 -0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7165 -0.1192 -1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9044 -3.4401 -0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6163 -3.5300 1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9222 -3.0963 0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5911 -0.1925 -0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8748 -2.0651 1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9787 -3.4640 0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1762 -2.3487 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6933 -2.4137 -0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6475 -3.1252 0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7462 -1.8172 -0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9895 0.3450 -1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2890 0.7976 -1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1118 0.6497 0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9040 -1.7897 1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9511 -3.5403 -0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2845 -2.0482 -1.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6250 1.0937 1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 46 1 0 0 0 0 2 25 1 0 0 0 0 2 74 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 9 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 7 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 12 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 17 2 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 1 0 0 0 0 17 52 1 0 0 0 0 18 20 2 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 19 54 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 21 28 1 0 0 0 0 21 29 1 0 0 0 0 21 55 1 0 0 0 0 22 25 1 0 0 0 0 22 56 1 0 0 0 0 22 57 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 26 1 0 0 0 0 24 30 2 0 0 0 0 25 27 1 0 0 0 0 25 61 1 0 0 0 0 26 27 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 71 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 M END > DBMET02438 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NPDKDCMUHYYSBB-AOZSTEFXSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](O)([C@H](C)\C=C\[C@H](C)C(C)C)[C@@]1(C)CCC\C2=C/C=C1/C[C@@H](O)CCC1=C > InChI=1S/C28H44O2/c1-19(2)20(3)9-11-22(5)28(30)17-15-26-23(8-7-16-27(26,28)6)12-13-24-18-25(29)14-10-21(24)4/h9,11-13,19-20,22,25-26,29-30H,4,7-8,10,14-18H2,1-3,5-6H3/b11-9+,23-12+,24-13-/t20-,22+,25-,26-,27-,28-/m0/s1 > NPDKDCMUHYYSBB-AOZSTEFXSA-N > C28H44O2 > 412.658 > 412.334130657 > 2 > 74 > 51.413681008584355 > 1 > 2 > 0 > 0 > (1S,3aS,4E,7aS)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-4-{2-[(1Z,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-ol > 6.47 > 5.969212159333335 > -5.28 > 0 > 3 > 0 > 18.384341369959035 > 0.13679554179575007 > 40.46 > 130.34079999999997 > 5 > 0 > 2.17e-03 g/l > 25-hydroxyergocalciferol > 0 $$$$