5288783 -OEChem-10051719523D 70 73 0 1 0 0 0 0 0999 V2000 -7.7386 -0.5336 -1.3699 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1896 -0.1153 -0.8283 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4763 -2.0281 -1.9044 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9595 1.6211 -0.0368 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3718 1.1049 0.3310 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1306 0.8933 1.0505 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1489 -0.3890 0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6517 -0.5437 0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7719 3.1413 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4655 1.3264 -0.7038 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3323 1.2273 0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5662 1.2150 -1.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7137 3.5417 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6004 2.7153 1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6441 2.8188 -0.9926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7700 0.7332 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3173 0.3329 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6907 -2.3108 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4278 -0.2408 -0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7291 -0.8275 -0.4017 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2050 -2.8150 1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6603 -2.9081 0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7089 0.6981 0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6960 -0.1973 0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1353 0.2248 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4586 -1.6373 0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8022 -0.4356 -0.8443 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1526 -2.3548 -0.6894 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6281 -1.9578 -0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7202 -2.2995 1.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6798 1.5935 1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4379 1.2740 2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7636 -0.6908 1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4073 -1.0462 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1642 -1.1275 0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4990 -1.0749 1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 3.7246 -0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 3.4601 1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1953 0.8369 -1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 1.3421 -1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7995 0.1677 -1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0902 1.8241 -2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8067 4.6041 0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0871 3.4412 -0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3785 3.0213 2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6264 3.0316 0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6087 3.4275 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9062 3.1800 -1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6181 3.0062 -1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1852 1.1328 0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0176 -0.6986 0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4441 -2.8801 -1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0176 -0.6390 -1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0433 -0.3237 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9166 -2.1013 1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6284 -3.7321 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3488 -2.2574 1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0611 -3.8881 0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0110 1.7354 0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7817 0.4331 -1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2292 1.3146 0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6875 -0.0356 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3787 -0.0404 -1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0840 -3.4421 -0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0752 -2.3891 -1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1940 -2.3673 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5777 -3.3730 1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2755 -1.8191 2.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2678 0.8532 -0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9253 -2.5008 -2.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 60 1 0 0 0 0 2 27 1 0 0 0 0 2 69 1 0 0 0 0 3 28 1 0 0 0 0 3 70 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 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 19 2 0 0 0 0 16 50 1 0 0 0 0 17 23 1 0 0 0 0 17 51 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 24 2 0 0 0 0 23 59 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 61 1 0 0 0 0 25 62 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 63 1 0 0 0 0 28 29 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 M END > DB02300 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LWQQLNNNIPYSNX-UROSTWAQSA-N/SDF?record_type=3d > O[C@H](\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)C1CC1 > InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23-,24+,25-,26+,27-/m1/s1 > LWQQLNNNIPYSNX-UROSTWAQSA-N > C27H40O3 > 412.6047 > 412.297745146 > 3 > 70 > -4.288065984466015e-08 > 49.58875205004749 > 1 > 3 > 0 > 1 > (1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol > 4.63 > 3.8433507853333344 > -4.49 > 0 > 0 > 4 > 0 > 15.288747760728631 > 14.392873609816359 > -1.5903047523657756 > 60.69 > 125.44929999999998 > 5 > 1 > 1.35e-02 g/l > biotin > 0 $$$$