59394698 -OEChem-12152013043D 50 53 0 0 0 0 0 0 0999 V2000 -8.6623 0.9245 1.0720 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.0055 -0.4235 -0.5992 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.6692 -1.2269 1.3871 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3851 0.6492 -1.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9461 -0.9750 -0.8689 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0562 1.0124 -0.2205 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3416 0.6726 0.0686 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1397 -1.3577 -0.2779 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8161 -1.1817 -0.4311 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5848 -0.2048 0.9488 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2219 -1.5421 -0.2370 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7552 -0.7333 1.8530 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2821 0.7200 -0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0585 1.8430 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1869 2.8236 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0809 2.2980 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8831 -0.4262 -1.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4508 1.8164 -0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1505 0.1217 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0413 0.6754 -0.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2650 -0.4296 -1.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6187 0.0543 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7795 -0.2825 0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8067 0.6625 0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2311 -0.2554 0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7364 -2.6093 -0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 0.1858 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2990 -0.3265 0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5615 0.1470 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7846 -0.4059 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4127 -0.6468 1.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6726 -1.5791 -0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4518 3.8129 0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9873 2.7801 0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3124 -1.3085 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0592 2.6829 -0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7286 -1.3152 -1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3855 1.6041 0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9414 1.6484 0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4798 -2.4041 -1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9627 -3.2713 -1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2018 -3.0706 0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0185 0.4694 -1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1562 0.5343 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2141 -0.4830 1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8941 -2.4088 0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9491 -0.9669 2.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1379 -1.6924 0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9765 -2.4323 -0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0631 -0.6751 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 20 1 0 0 0 0 4 27 1 0 0 0 0 5 19 2 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 7 19 1 0 0 0 0 7 22 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 26 1 0 0 0 0 9 22 2 0 0 0 0 10 27 2 0 0 0 0 10 31 1 0 0 0 0 11 30 1 0 0 0 0 11 32 1 0 0 0 0 11 46 1 0 0 0 0 12 28 1 0 0 0 0 12 31 2 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 21 2 0 0 0 0 17 35 1 0 0 0 0 18 20 2 0 0 0 0 18 36 1 0 0 0 0 20 21 1 0 0 0 0 21 37 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 29 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 43 1 0 0 0 0 30 44 1 0 0 0 0 30 45 1 0 0 0 0 31 47 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 M END > DB16081 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XPIHPLVWOUDMPF-UHFFFAOYSA-N/SDF?record_type=3d > CNCC1=CC(OC2=CC=C3N(C=CC3=C2)C(=O)NC2=NN(C)C(=C2)C(F)(F)F)=NC=N1 > InChI=1S/C20H18F3N7O2/c1-24-10-13-8-18(26-11-25-13)32-14-3-4-15-12(7-14)5-6-30(15)19(31)27-17-9-16(20(21,22)23)29(2)28-17/h3-9,11,24H,10H2,1-2H3,(H,27,28,31) > XPIHPLVWOUDMPF-UHFFFAOYSA-N > C20H18F3N7O2 > 445.406 > 445.147407337 > 5 > 50 > 0.9248356088612453 > 42.55719630480874 > 1 > 2 > 0 > 1 > N-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-({6-[(methylamino)methyl]pyrimidin-4-yl}oxy)-1H-indole-1-carboxamide > 2.24 > 2.9307381619999995 > -4.45 > 1 > 1 > 4 > 1 > 13.565483624273963 > 8.090042952980522 > 98.89000000000001 > 122.55910000000003 > 6 > 1 > 1.57e-02 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 $$$$