5288670 -OEChem-02082013583D 81 83 0 1 0 0 0 0 0999 V2000 3.3508 1.0999 -0.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7433 -1.1329 1.1144 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0742 -2.8599 -0.8239 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8014 0.4898 -2.3142 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4646 0.7749 0.3551 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7482 1.1232 1.2531 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3405 2.0250 0.6132 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0531 2.5764 0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3302 3.1955 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0801 -0.5469 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7935 0.0419 1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5054 2.2456 -0.3410 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0971 0.6407 -1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0434 -1.6846 0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2526 -1.3114 1.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3198 3.4741 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0725 0.2210 0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1682 1.0379 -1.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0433 -0.8446 0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0457 -0.2053 -1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3246 -0.6658 0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9594 -0.1663 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3029 -1.8124 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9535 -1.3472 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8642 0.6314 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0659 -1.8584 -0.9151 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6885 0.6322 -1.2037 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7161 -0.5040 -1.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9432 -1.4241 -1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2043 -2.6942 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6927 1.7456 0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7469 -0.1601 -1.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1973 -2.7369 1.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4108 1.1511 2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7519 1.9381 1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5756 3.1008 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6731 2.6551 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3111 3.7284 -0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5872 3.9238 1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4782 -0.4149 1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9215 -0.8582 0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1121 2.3966 -1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7058 -0.0833 -1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9592 0.3012 -1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2372 1.5878 -1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4905 -2.5642 1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1979 -1.9856 -0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 -2.1557 1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0320 -1.2607 2.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8305 3.3244 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0973 3.6931 -0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6987 4.3715 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3430 1.2116 0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8095 1.9196 -1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 0.9712 -2.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7638 -1.8515 1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6347 -0.2757 -2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 -1.0883 -1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3621 -0.1049 0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5248 0.7753 -0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8063 -2.7785 0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0147 -1.7161 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3845 -2.1432 -1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2112 1.5877 -1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5092 -0.3054 -0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2097 -0.5598 -2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4131 -1.7071 -2.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6651 -2.2281 -1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6936 -2.9633 -0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9423 -3.4850 0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1731 1.7550 1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1213 2.6900 0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3506 -1.8861 1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1052 0.6599 -1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4810 -0.3458 -2.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2907 0.1655 -0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6537 -2.4307 2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8215 -3.7580 1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -2.0965 1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5489 -2.8752 -1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3408 0.4999 -3.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 24 1 0 0 0 0 2 73 1 0 0 0 0 3 26 1 0 0 0 0 3 80 1 0 0 0 0 4 27 1 0 0 0 0 4 81 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 34 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 14 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 15 1 0 0 0 0 11 17 2 0 0 0 0 12 16 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 19 1 0 0 0 0 17 53 1 0 0 0 0 18 20 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 21 2 0 0 0 0 19 56 1 0 0 0 0 20 22 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 26 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 25 27 1 0 0 0 0 25 31 2 0 0 0 0 26 28 1 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 32 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 33 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 M END > DB03451 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KLZOTDOJMRMLDX-YBBVPDDNSA-N/SDF?record_type=3d > [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@@H](C)OCCCC(O)(CC)CC > InChI=1S/C29H48O4/c1-6-29(32,7-2)16-9-17-33-21(4)25-13-14-26-22(10-8-15-28(25,26)5)11-12-23-18-24(30)19-27(31)20(23)3/h11-12,21,24-27,30-32H,3,6-10,13-19H2,1-2,4-5H3/b22-11+,23-12-/t21-,24-,25-,26+,27+,28-/m1/s1 > KLZOTDOJMRMLDX-YBBVPDDNSA-N > C29H48O4 > 460.689 > 460.355260024 > 4 > 81 > -7.502865893818445e-08 > 55.801345493314685 > 1 > 3 > 0 > 0 > (1R,3S,5Z)-5-{2-[(1S,3aS,4E,7aS)-1-[(1R)-1-[(4-ethyl-4-hydroxyhexyl)oxy]ethyl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol > 5.69 > 4.355367686666668 > -4.86 > 1 > 0 > 3 > 0 > 14.820067980894645 > 14.24851999140723 > -2.7596614720148134 > 69.92 > 137.5232 > 9 > 1 > 6.32e-03 g/l > 11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide > 0 $$$$