25025298 -OEChem-10052211573D 60 63 0 1 0 0 0 0 0999 V2000 6.3667 3.7256 -1.5848 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9607 -3.0346 -1.6426 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0645 -2.5538 -1.3534 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9928 -1.7436 -3.0706 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1998 -0.3979 -1.2963 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9454 -1.3031 -1.8876 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9191 -1.8736 -0.9261 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7847 -0.4833 0.8164 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8590 -0.6630 1.7740 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4204 0.7859 -0.4713 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0811 0.8070 0.6813 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0591 1.2959 1.6751 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9312 2.0235 2.6822 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4992 -0.8410 -0.9224 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4837 0.2951 -1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5719 0.4272 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3832 0.4236 0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8775 -2.0489 -1.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2869 1.2239 -2.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8736 0.4791 0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0248 0.3604 -0.5494 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4633 1.4881 -0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0875 0.5825 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1783 2.2847 -2.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4318 0.1624 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1313 -0.7018 0.8059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2230 1.7116 0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6428 0.6362 0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2665 2.4169 -1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7382 -0.6501 0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8300 1.7633 0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8930 -1.2637 0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9415 0.0437 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4100 -1.5936 2.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6776 -2.0049 2.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0316 -1.0507 -1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2859 1.3422 1.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6852 -2.0710 3.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 -1.2235 0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6961 -0.4333 1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7318 1.3137 1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4567 1.1381 -2.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5133 1.0236 -1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3112 1.5998 0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 2.9991 -3.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6258 -1.6684 0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7906 2.6383 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1780 -1.5821 0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3407 2.7333 0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7243 -1.2380 0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 -0.4796 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3444 -2.7370 2.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8223 0.8183 -1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4695 1.7382 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4973 -1.2461 4.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7221 -2.5079 3.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2565 -2.8369 4.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3771 2.4414 3.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9401 2.0829 2.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9632 -2.2115 -2.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 18 1 0 0 0 0 3 18 1 0 0 0 0 4 18 1 0 0 0 0 5 14 1 0 0 0 0 5 25 1 0 0 0 0 6 36 1 0 0 0 0 6 60 1 0 0 0 0 7 36 2 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 32 1 0 0 0 0 9 34 2 0 0 0 0 10 21 1 0 0 0 0 10 53 1 0 0 0 0 10 54 1 0 0 0 0 11 25 2 0 0 0 0 11 37 1 0 0 0 0 12 28 1 0 0 0 0 12 37 2 0 0 0 0 13 37 1 0 0 0 0 13 58 1 0 0 0 0 13 59 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 19 24 2 0 0 0 0 19 42 1 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 21 36 1 0 0 0 0 21 43 1 0 0 0 0 22 29 2 0 0 0 0 22 44 1 0 0 0 0 23 28 1 0 0 0 0 23 30 2 0 0 0 0 23 31 1 0 0 0 0 24 29 1 0 0 0 0 24 45 1 0 0 0 0 25 33 1 0 0 0 0 26 30 1 0 0 0 0 26 46 1 0 0 0 0 27 31 2 0 0 0 0 27 47 1 0 0 0 0 28 33 2 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 32 35 2 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 34 35 1 0 0 0 0 34 38 1 0 0 0 0 35 52 1 0 0 0 0 38 55 1 0 0 0 0 38 56 1 0 0 0 0 38 57 1 0 0 0 0 M END > DB14218 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NCLGDOBQAWBXRA-PGRDOPGGSA-N/SDF?record_type=3d > CC1=NN(C=C1)C1=CC(Cl)=CC=C1[C@@H](OC1=CC(=NC(N)=N1)C1=CC=C(C[C@H](N)C(O)=O)C=C1)C(F)(F)F > InChI=1S/C25H22ClF3N6O3/c1-13-8-9-35(34-13)20-11-16(26)6-7-17(20)22(25(27,28)29)38-21-12-19(32-24(31)33-21)15-4-2-14(3-5-15)10-18(30)23(36)37/h2-9,11-12,18,22H,10,30H2,1H3,(H,36,37)(H2,31,32,33)/t18-,22+/m0/s1 > NCLGDOBQAWBXRA-PGRDOPGGSA-N > C25H22ClF3N6O3 > 546.94 > 546.1394008 > 8 > 60 > 0.017742286281345887 > 51.01703725550861 > 1 > 3 > 0 > 0 > (2S)-2-amino-3-(4-{2-amino-6-[(1R)-1-[4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl}phenyl)propanoic acid > 2.24 > 2.7584297824167234 > -5.20 > 1 > 0 > 4 > 0 > 16.055286374998015 > 1.6883752808103616 > 9.421649845498878 > 142.17 > 135.45880000000002 > 9 > 0 > 3.48e-03 g/l > 6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide > 0 $$$$