9827642 -OEChem-06222219093D 69 73 0 0 0 0 0 0 0999 V2000 -0.8068 0.1285 -1.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8082 2.8089 2.3230 O 0 5 0 0 0 0 0 0 0 0 0 0 6.4773 0.1786 -0.7169 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5299 -0.1560 1.2914 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0839 -1.9131 -0.2185 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -1.9800 -0.2660 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3571 0.2808 0.0102 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5873 -0.3683 -0.6320 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7384 3.1225 1.5120 N 0 3 0 0 0 0 0 0 0 0 0 0 7.8688 0.5674 -0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1710 0.2997 0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8366 -0.2750 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1381 -0.5438 1.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5553 0.9839 -1.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4513 -0.9630 2.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1246 0.5575 -1.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8060 -0.7932 -1.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1442 1.5218 -1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4802 -1.1877 -1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8184 1.1274 -0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4864 -0.2273 -0.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -0.6391 -0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3008 -2.5840 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6979 -2.6187 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4999 -1.9573 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6786 -3.8967 0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2632 -3.8520 0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4612 -4.5134 0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9467 -4.6274 0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3063 -0.6270 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7602 1.5677 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7440 2.5387 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0421 1.9599 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9220 0.9387 -0.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7215 2.2090 1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7747 3.8111 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7903 4.7384 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7799 4.3826 0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1053 0.4110 -2.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0257 1.6329 -0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2288 1.3486 1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1625 -0.0534 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7891 -1.3234 -0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8567 0.0798 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9033 -0.3871 2.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9808 -1.6094 1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 2.0497 -1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7852 0.8700 -2.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4853 -0.6399 1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3818 -2.0303 1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2474 -0.8353 3.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5615 -1.5556 -1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3900 2.5799 -1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2651 -2.2506 -1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0601 1.8914 -0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7381 -2.4373 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5472 -1.0040 -0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3205 -4.3415 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4278 -5.5090 1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7085 -2.6052 -0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5967 -4.0268 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7573 -5.5694 1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4765 -4.8711 -0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3831 2.9870 -0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9531 1.1487 -0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6109 1.2535 1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5357 4.1126 -0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8052 5.7306 -0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9802 5.0441 1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 56 1 0 0 0 0 6 24 1 0 0 0 0 6 30 1 0 0 0 0 6 60 1 0 0 0 0 7 30 1 0 0 0 0 7 31 2 0 0 0 0 8 30 2 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 38 2 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 52 1 0 0 0 0 18 20 2 0 0 0 0 18 53 1 0 0 0 0 19 21 2 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 57 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 28 2 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 35 2 0 0 0 0 32 36 1 0 0 0 0 33 34 2 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 36 37 2 0 0 0 0 36 67 1 0 0 0 0 37 38 1 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 M CHG 2 2 -1 9 1 M END > DBMET00028 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QEQWNPDNPZKKNH-UHFFFAOYSA-N/SDF?record_type=3d > CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=C[N+]([O-])=CC=C3)=C(C)C=C2)CC1 > InChI=1S/C29H31N7O2/c1-21-5-10-25(18-27(21)33-29-30-12-11-26(32-29)24-4-3-13-36(38)20-24)31-28(37)23-8-6-22(7-9-23)19-35-16-14-34(2)15-17-35/h3-13,18,20H,14-17,19H2,1-2H3,(H,31,37)(H,30,32,33) > QEQWNPDNPZKKNH-UHFFFAOYSA-N > C29H31N7O2 > 509.614 > 509.253923266 > 7 > 69 > 0.8743656785048946 > 56.53923479930582 > 1 > 2 > 0 > 0 > 3-{2-[(2-methyl-5-{4-[(4-methylpiperazin-1-yl)methyl]benzamido}phenyl)amino]pyrimidin-4-yl}pyridin-1-ium-1-olate > 3.1175161273333325 > 1 > 1 > 5 > 1 > 16.329083940375313 > 12.63904368236499 > 7.8424269847192845 > 100.33000000000001 > 152.24159999999998 > 7 > 0 > 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 $$$$