117902620 -OEChem-12152013023D 76 78 0 1 0 0 0 0 0999 V2000 -5.4098 1.1360 2.6105 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6578 -4.2622 0.9150 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2127 0.4090 1.4364 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.5357 -1.1388 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1056 0.9308 0.2243 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3800 1.2965 0.1338 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1784 0.3013 -0.6990 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1686 0.0637 -0.4178 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0199 -0.7202 -1.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0903 1.9610 0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5390 -0.4926 -1.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4620 1.4748 0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7077 0.3369 -0.5255 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9345 1.7174 1.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2130 0.1850 -1.8091 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6239 1.6456 -2.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4141 2.0556 1.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1757 0.8923 0.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4635 -0.9699 -0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0703 1.3699 -1.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6534 0.4426 -1.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1341 -1.2052 -2.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1747 -2.0293 0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0834 -0.4953 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9469 -3.3073 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4902 -0.2008 0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0111 -1.1517 1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 -1.1008 2.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4394 -0.8191 1.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1742 0.0613 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5010 2.1478 -0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2060 -0.6155 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0051 -0.7014 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1695 -1.5620 -0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3267 -1.0269 -2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0640 2.0114 1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8745 2.9646 0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7466 0.1835 -2.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9979 -1.4526 -1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0809 1.1724 1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9571 2.3184 -0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3922 2.5945 1.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7805 0.9116 2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0435 0.9293 -2.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2227 2.5261 -1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3991 1.9965 -2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9721 1.2776 -3.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5655 2.9219 0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7279 2.3742 2.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5451 -0.7801 -0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1984 -1.3413 -1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1351 1.6281 -1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8767 0.9866 -2.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5148 2.3055 -1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7761 1.4841 -0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3466 0.3175 -2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0327 -2.0061 -1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2967 -1.2711 -3.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0315 -1.4131 -3.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1203 -2.3237 0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3827 -1.7354 1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0711 -1.5307 -0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3762 -0.4502 0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0255 -3.1205 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6583 -3.7274 -1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5126 0.8299 0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1930 -0.2307 -0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0076 -2.1754 1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1949 0.6992 2.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1636 -5.0650 0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0916 -1.5130 2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4840 -1.6989 3.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9484 -0.0756 3.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5009 0.1894 2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1223 -0.8699 1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7948 -1.5275 2.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 69 1 0 0 0 0 2 25 1 0 0 0 0 2 70 1 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 31 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 32 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 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 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 19 23 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 24 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 22 59 1 0 0 0 0 23 25 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 26 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 68 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 M END > DB16031 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OBKBVSFXEIFOMS-YVABUZGXSA-N/SDF?record_type=3d > [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC\C(=N/O)[C@](C)(CCCO)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C > InChI=1S/C26H47NO2/c1-18(2)8-6-9-19(3)21-11-12-22-20-10-13-24(27-29)26(5,15-7-17-28)23(20)14-16-25(21,22)4/h18-23,28-29H,6-17H2,1-5H3/b27-24+/t19-,20+,21-,22+,23+,25-,26-/m1/s1 > OBKBVSFXEIFOMS-YVABUZGXSA-N > C26H47NO2 > 405.667 > 405.360679757 > 3 > 76 > 5.088650937929714e-06 > 52.08054897549969 > 1 > 2 > 0 > 0 > 3-[(3R,3aR,5aS,6R,7E,9aS,9bS)-7-(hydroxyimino)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propan-1-ol > 6.15 > 6.987411653333331 > -6.23 > 1 > 0 > 3 > 0 > 16.829613036671137 > 11.484347613340631 > 2.578325804044385 > 52.82000000000001 > 121.79419999999999 > 8 > 0 > 2.39e-04 g/l > 2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate > 0 $$$$