24765037 -OEChem-12152013183D 74 78 0 0 0 0 0 0 0999 V2000 6.1203 -3.4741 -1.4987 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5931 0.5367 1.3154 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8509 -3.5036 0.6680 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2912 4.9688 -1.6570 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8143 -1.1568 0.4228 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8790 -1.7012 -0.1906 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4845 -1.6090 1.0393 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 3.7799 -1.6487 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6702 -1.6497 1.7754 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3358 2.9292 -2.4267 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3264 -3.8245 -1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4318 -2.9030 -0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5325 -5.1681 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7818 -3.2969 -1.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7628 -4.2012 -2.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0922 -3.1241 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7183 -1.9684 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9087 0.1290 0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2102 1.2089 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7014 0.3340 2.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6855 -2.3699 1.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2454 3.1727 -0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1218 1.8116 -1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3042 2.4941 0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7953 1.6190 2.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0966 2.6991 2.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0119 -2.1852 2.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1062 5.1986 -1.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9660 -1.8172 0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8129 1.4026 0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9172 0.9018 -0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1319 3.6926 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2199 -0.4796 0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1342 1.7328 -2.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9169 2.7745 0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1780 5.6229 -1.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1966 4.0731 2.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6077 -2.8286 0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1154 -0.1536 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5031 -2.5025 -0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7571 -1.1650 -1.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9681 -4.9792 0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5786 -5.6859 -0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1978 -5.8505 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3847 -4.0371 -2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2973 -3.0624 -0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7557 -2.3821 -2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4317 -4.8879 -3.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6346 -3.3043 -3.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7845 -4.6883 -2.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4907 -4.0035 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4456 -0.6776 1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3722 1.0679 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 -0.4957 2.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5507 3.3241 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6318 1.7666 3.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3637 -1.7780 2.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9365 -3.2719 2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4563 -0.7204 2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9639 5.7465 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0427 5.4173 -2.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 -0.1577 -0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2160 4.7561 0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2630 0.8511 -2.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6182 3.1430 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3191 6.7040 -1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 5.3592 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5944 4.0472 3.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8714 4.7011 2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2088 4.5441 2.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4212 -3.8756 0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3325 0.8832 -0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4562 -0.9115 -1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0886 5.3053 -1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 30 1 0 0 0 0 2 33 1 0 0 0 0 3 21 2 0 0 0 0 4 36 1 0 0 0 0 4 74 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 12 2 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 7 52 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 28 1 0 0 0 0 9 21 1 0 0 0 0 9 27 1 0 0 0 0 9 59 1 0 0 0 0 10 34 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 42 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 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 17 2 0 0 0 0 16 51 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 24 1 0 0 0 0 19 53 1 0 0 0 0 20 25 2 0 0 0 0 20 54 1 0 0 0 0 22 23 2 0 0 0 0 22 32 1 0 0 0 0 23 31 1 0 0 0 0 23 34 1 0 0 0 0 24 26 2 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 37 1 0 0 0 0 27 29 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 36 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 33 2 0 0 0 0 29 38 1 0 0 0 0 30 31 2 0 0 0 0 30 35 1 0 0 0 0 31 62 1 0 0 0 0 32 35 2 0 0 0 0 32 63 1 0 0 0 0 33 39 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 38 40 2 0 0 0 0 38 71 1 0 0 0 0 39 41 2 0 0 0 0 39 72 1 0 0 0 0 40 41 1 0 0 0 0 41 73 1 0 0 0 0 M END > DB16294 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LNMRSSIMGCDUTP-UHFFFAOYSA-N/SDF?record_type=3d > CC1=CC=C(C=C1)N1N=C(C=C1NC(=O)NCC1=CC(F)=CC=C1OC1=CC2=C(C=C1)N(CCO)N=C2)C(C)(C)C > InChI=1S/C31H33FN6O3/c1-20-5-8-24(9-6-20)38-29(17-28(36-38)31(2,3)4)35-30(40)33-18-22-15-23(32)7-12-27(22)41-25-10-11-26-21(16-25)19-34-37(26)13-14-39/h5-12,15-17,19,39H,13-14,18H2,1-4H3,(H2,33,35,40) > LNMRSSIMGCDUTP-UHFFFAOYSA-N > C31H33FN6O3 > 556.642 > 556.25981711 > 4 > 74 > 1.9323504139429062 > 60.329694564767536 > 0 > 3 > 0 > 0 > 3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-1-[(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-indazol-5-yl]oxy}phenyl)methyl]urea > 5.41 > 5.84462237866667 > -5.04 > 1 > 0 > 5 > 0 > 15.382057746502017 > 12.59005271984737 > 2.0100711712326897 > 106.23000000000002 > 168.03770000000003 > 9 > 0 > 5.12e-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 $$$$