11269429 -OEChem-10051721263D 63 65 0 1 0 0 0 0 0999 V2000 -7.3271 -1.0481 0.1881 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1622 3.0369 0.7197 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8324 -0.3507 -1.2966 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 -1.0279 0.4494 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2193 -0.8646 1.2597 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1134 -0.6007 1.5297 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0602 0.5124 1.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2101 -2.5009 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4439 0.6060 2.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4235 -1.2332 0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0195 -2.9537 -0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1534 -0.1007 -0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3539 -2.6479 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4526 -0.2837 1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4654 -0.4267 0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6044 -0.8248 -0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5483 -0.0240 0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6484 -0.0173 -0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8462 -0.4800 -1.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7309 1.3508 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1731 -0.1837 -0.9360 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0299 1.6563 0.3888 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2456 1.2682 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8005 0.2726 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7429 2.2392 -0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8965 0.5321 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2408 0.8492 -0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1219 1.3908 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1474 1.8541 -1.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2081 -1.5863 2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2112 -1.4045 2.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6680 0.6108 2.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3452 1.3243 1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3047 -3.1489 0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1176 -2.6535 -0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 1.5678 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6155 0.5623 3.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0521 -4.0324 -0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0092 -2.4746 -1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0441 -0.3148 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2879 -0.2273 -1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1925 0.9597 -0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4556 -3.3290 0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1404 -2.9363 -0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4518 0.5406 0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6638 -1.8201 -1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8327 0.0361 -2.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7788 -1.5550 -1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0087 -0.3859 -1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0461 1.1022 1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1559 1.4284 0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3221 1.9359 -1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8082 3.2546 -0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8527 2.0043 -1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2936 -1.9632 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2289 3.5432 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7211 2.3207 0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2122 0.6643 1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1395 1.5817 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6947 2.7988 -1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5473 1.4522 -2.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1401 2.0663 -2.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9441 -0.9669 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 55 1 0 0 0 0 2 22 1 0 0 0 0 2 56 1 0 0 0 0 3 27 1 0 0 0 0 3 63 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 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 30 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 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 43 1 0 0 0 0 13 44 1 0 0 0 0 14 17 3 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 18 2 0 0 0 0 16 46 1 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 25 2 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 26 3 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 M END > DB08742 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CEEUUHVULXTFGS-BQXVGYHGSA-N/SDF?record_type=3d > C=C1\C(=C/C=C2\CCC[C@]3(C)[C@]([H])(CC[C@@]23[H])C#CC#CC(C)(O)C)C[C@](O)([H])C[C@@]1(O)[H] > InChI=1S/C26H34O3/c1-18-20(16-22(27)17-24(18)28)11-10-19-8-7-15-26(4)21(12-13-23(19)26)9-5-6-14-25(2,3)29/h10-11,21-24,27-29H,1,7-8,12-13,15-17H2,2-4H3/b19-10+,20-11-/t21-,22+,23-,24-,26+/m0/s1 > CEEUUHVULXTFGS-BQXVGYHGSA-N > C26H34O3 > 394.5464 > 394.250794954 > 3 > 63 > -1.1433606729597732e-07 > 46.98540380889031 > 1 > 3 > 0 > 1 > (1R,3S,5Z)-5-{2-[(1S,3aS,4E,7aS)-1-(5-hydroxy-5-methylhexa-1,3-diyn-1-yl)-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol > 4.52 > 3.3890426896666668 > -4.64 > 0 > 0 > 3 > 0 > 14.622072121024194 > 14.06476279990752 > -2.7596614720148223 > 60.69 > 120.55269999999997 > 4 > 1 > 8.98e-03 g/l > biotin > 0 $$$$