10217696 -OEChem-06222219383D 64 68 0 1 0 0 0 0 0999 V2000 6.2893 -0.7330 2.9084 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6777 0.2609 -1.1382 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3286 0.0693 -0.5831 N 0 0 1 0 0 0 0 0 0 0 0 0 7.8823 -1.1785 1.3299 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4931 2.3554 -0.0970 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1761 1.1388 -0.0886 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0254 -0.9035 0.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3658 -0.8297 -0.5531 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3811 -4.8134 -0.3222 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7728 0.0195 -0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0617 0.4062 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6960 1.0498 -1.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3372 -1.1540 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7276 -0.5703 1.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2031 1.0941 -1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5612 2.3213 -1.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4900 -0.0936 -1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4510 1.1743 -0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1781 2.3617 -1.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1068 -0.0533 -1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0087 1.2169 -0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8356 2.6602 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1564 2.0585 0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4588 3.2555 0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8347 1.7586 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1178 3.8525 0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4395 4.1526 1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8658 3.6026 1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1898 -0.2626 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0744 -2.2456 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8285 -2.9310 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2159 -2.9418 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3430 -2.1741 -0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8917 -2.4181 1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5277 -4.1216 -0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7002 -3.1011 1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4950 -4.2838 0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9912 -0.1327 -1.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2582 0.9554 -0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4267 1.4104 1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9937 0.3612 1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8817 0.7848 -2.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1314 2.0459 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4314 -1.1264 -0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0280 -2.1039 -0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3609 -1.8009 1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1156 3.2525 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9792 -1.0602 -1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7094 3.3408 -0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5600 -0.9903 -0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1684 3.0555 0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6431 0.8622 -0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3316 4.5583 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6576 5.0900 1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1041 1.5400 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4664 3.7592 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9166 4.5235 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3167 2.8094 1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2715 -4.0194 -0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2891 -2.6327 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0644 -1.4931 1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1899 -4.5811 -1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 -2.7202 1.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4180 -4.8544 0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 21 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 46 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 51 1 0 0 0 0 6 23 1 0 0 0 0 6 29 1 0 0 0 0 6 55 1 0 0 0 0 7 29 1 0 0 0 0 7 30 2 0 0 0 0 8 29 2 0 0 0 0 8 33 1 0 0 0 0 9 35 1 0 0 0 0 9 37 2 0 0 0 0 10 13 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 14 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 15 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 47 1 0 0 0 0 17 20 2 0 0 0 0 17 48 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 34 1 0 0 0 0 31 35 2 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 34 36 2 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 M END > DBMET03531 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PIHXYGAKULHFPS-UHFFFAOYSA-N/SDF?record_type=3d > CC1=C(NC2=NC=CC(=N2)C2=CN=CC=C2)C=C(NC(=O)C2=CC=C(CN3CCNC(=O)C3)C=C2)C=C1 > InChI=1S/C28H27N7O2/c1-19-4-9-23(15-25(19)34-28-31-12-10-24(33-28)22-3-2-11-29-16-22)32-27(37)21-7-5-20(6-8-21)17-35-14-13-30-26(36)18-35/h2-12,15-16H,13-14,17-18H2,1H3,(H,30,36)(H,32,37)(H,31,33,34) > PIHXYGAKULHFPS-UHFFFAOYSA-N > C28H27N7O2 > 493.571 > 493.222623137 > 7 > 64 > 0.0715067839342106 > 53.493261824163085 > 1 > 3 > 0 > 0 > N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)-4-[(3-oxopiperazin-1-yl)methyl]benzamide > 3.2537452930000015 > 1 > 0 > 5 > 0 > 13.834045434681354 > 12.65972906768728 > 5.885010926676511 > 112.14000000000001 > 143.7137 > 7 > 1 > 5-{2-[(2-methyl-5-{4-[(1-methyl-1-oxo-1lambda5-piperazin-4-yl)methyl]benzamido}phenyl)amino]pyrimidin-1-ium-4-yl}-1,2-dihydropyridin-1-id-2-yl > 0 $$$$