5281107 -OEChem-12141814163D 74 76 0 1 0 0 0 0 0999 V2000 -8.2735 -0.0020 1.0685 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6181 -2.1991 1.7144 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9166 1.4106 0.0394 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2801 0.8903 -0.4772 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0026 0.8821 -1.0896 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9639 -0.5300 -0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4461 -0.5709 -1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7990 2.9476 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4345 0.9139 0.5142 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4388 1.2609 -0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5762 0.8210 1.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6593 3.4015 0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6341 2.7580 -0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7065 2.3398 0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6796 0.3374 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4593 0.3970 -0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3170 -0.7482 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8236 0.8058 -0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5571 -1.3341 -0.2900 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8463 -0.0591 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7593 -1.3279 0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2554 0.4011 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2148 -2.7427 -0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6772 -1.5056 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9041 -0.3818 0.9781 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3587 -2.3345 0.5005 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8072 -1.8914 0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1033 0.0855 1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0140 -1.9497 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0098 -2.0754 -1.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5650 1.4937 -1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2737 1.3857 -2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2300 -1.3105 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 -0.7337 -1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2187 -0.9549 -2.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0304 -1.2390 -0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1801 3.3820 -0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3732 3.3922 0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1876 0.3067 1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7656 -0.2559 1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1680 1.2944 2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4754 0.9670 1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7101 4.4926 0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9851 3.1725 1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4497 3.1978 -1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6319 3.0896 -0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6581 3.0734 0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7112 2.4132 1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0251 2.6276 1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0659 0.8434 -0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2056 -0.6520 -0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9325 -1.2556 1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0755 1.8523 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8297 -0.7322 -1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4999 -1.9279 1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2941 1.4724 0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8564 0.2862 -1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0116 -3.1447 -1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3012 -2.7353 -1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0587 -3.4364 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4214 -0.1203 1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3580 -3.3997 0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4288 -2.1635 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2305 -2.4186 1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9753 0.0682 1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3331 0.7473 0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2786 0.5283 1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2765 -1.4476 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8710 -1.8694 0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8721 -3.0147 -0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9175 -3.1553 -1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5800 -1.5070 -2.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6701 -0.5087 1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7149 -2.5188 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 73 1 0 0 0 0 2 26 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 4 31 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 12 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 39 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 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 27 63 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 28 67 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 71 1 0 0 0 0 30 72 1 0 0 0 0 M END > DB06410 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HKXBNHCUPKIYDM-CGMHZMFXSA-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)\C=C\[C@H](C)C(C)C > InChI=1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12-/t19-,20+,24+,25+,26-,27-,28+/m0/s1 > HKXBNHCUPKIYDM-CGMHZMFXSA-N > C28H44O2 > 412.6478 > 412.334130652 > 2 > 74 > 51.57868381353671 > 1 > 2 > 0 > 0 > (1R,3S,5Z)-5-{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-methylidenecyclohexane-1,3-diol > 6.27 > 5.746953121333334 > -5.39 > 0 > 3 > 0 > 15.288747760728633 > 14.392873609816359 > -2.7596614720148134 > 40.46 > 130.36159999999995 > 5 > 0 > 1.68e-03 g/l > hectorol > 0 $$$$