11950726 -OEChem-12152013163D 69 74 0 1 0 0 0 0 0999 V2000 -5.0858 3.4232 -1.7292 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3252 -3.0128 0.5884 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1315 2.4813 -0.2902 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9294 0.5848 0.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3849 -1.8655 -1.4363 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9729 0.9488 -1.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2374 -0.0685 0.5486 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6137 1.9329 1.8700 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9501 -2.4044 -0.1315 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4101 -1.6765 -0.0681 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0997 -1.5759 0.4538 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2258 -0.2476 -0.3624 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4246 0.6355 0.1447 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2976 -0.4012 -0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3106 -2.7789 -0.6677 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8615 0.4949 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6451 -3.7758 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4153 -2.3619 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7262 -0.2331 0.0933 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7766 -4.0848 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5947 -1.5191 0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8619 -1.3123 1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1627 1.1892 1.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6719 1.8312 -0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7747 -2.5839 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8936 2.3329 -0.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0981 1.8158 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9361 0.1076 1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7886 -1.5226 -1.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0073 -0.2137 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2029 1.9493 -0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3642 1.2892 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2871 3.3336 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5432 4.0085 0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6931 3.2795 1.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2001 -2.5816 -1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8724 -1.3433 1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4641 -0.5344 -1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 -0.6600 -1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2339 0.1688 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1414 -2.8458 -1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 0.9241 0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9266 1.3364 -1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3578 -4.5371 0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6699 -3.7544 1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3311 -3.2444 1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6229 -2.7309 -0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8705 -0.5554 -0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3867 -4.4660 0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7483 -4.8747 -0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5012 -2.1281 0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4815 -1.2905 1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1428 -0.6756 1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8082 -0.7591 1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0145 -2.1953 1.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9301 0.4019 2.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3277 1.8986 1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0322 1.7298 1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8351 2.3273 -1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4724 -0.0548 2.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7389 0.8405 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3691 -0.8213 0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8268 -1.5308 -2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3528 -2.3136 -0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1267 -1.4699 -2.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8085 1.0635 -2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1625 3.8548 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6247 5.0906 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8931 3.7985 2.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 25 2 0 0 0 0 3 27 2 0 0 0 0 4 19 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 25 1 0 0 0 0 5 29 1 0 0 0 0 5 63 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 6 66 1 0 0 0 0 7 30 2 0 0 0 0 7 32 1 0 0 0 0 8 32 1 0 0 0 0 8 35 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 13 19 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 20 1 0 0 0 0 15 25 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 21 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 26 2 0 0 0 0 24 59 1 0 0 0 0 26 27 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 30 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 33 67 1 0 0 0 0 34 35 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 M END > DB16244 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GBEUKTWTUSPHEE-JWJWXJQQSA-N/SDF?record_type=3d > [H][C@@]12CC[C@H](C(=O)NCC3=NC4=C(N3)C=CC=N4)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])N(C)C(=O)C(F)=C[C@]12C > InChI=1S/C27H34FN5O2/c1-26-11-10-17-15(6-9-21-27(17,2)13-19(28)25(35)33(21)3)16(26)7-8-18(26)24(34)30-14-22-31-20-5-4-12-29-23(20)32-22/h4-5,12-13,15-18,21H,6-11,14H2,1-3H3,(H,30,34)(H,29,31,32)/t15-,16-,17-,18+,21+,26-,27+/m0/s1 > GBEUKTWTUSPHEE-JWJWXJQQSA-N > C27H34FN5O2 > 479.6 > 479.269653518 > 4 > 69 > -0.0013646217713777899 > 52.307305416906964 > 1 > 2 > 0 > 0 > (4aS,4bS,6aS,7S,9aS,9bS,11aR)-3-fluoro-N-({1H-imidazo[4,5-b]pyridin-2-yl}methyl)-1,4a,6a-trimethyl-2-oxo-1H,2H,4aH,4bH,5H,6H,6aH,7H,8H,9H,9aH,9bH,10H,11H,11aH-indeno[5,4-f]quinoline-7-carboxamide > 3.82 > 2.3620678969999993 > -4.78 > 0 > 0 > 6 > 0 > 14.518246607445215 > 9.843916989215918 > 2.823602859942003 > 90.97999999999999 > 131.75599999999997 > 3 > 1 > 7.90e-03 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 $$$$