10311409 -OEChem-06222219373D 67 71 0 1 0 0 0 0 0999 V2000 6.0577 -0.5998 2.6658 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9378 0.3211 -1.1676 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0824 0.3202 -0.7789 N 0 0 1 0 0 0 0 0 0 0 0 0 7.7196 -0.9418 1.0852 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7885 2.3929 -0.0763 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4333 1.0402 0.0079 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2224 -0.9696 0.0324 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5769 -0.9497 -0.4808 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4762 -4.7908 -0.4692 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5203 0.3301 -1.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1376 -0.8463 -0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8401 0.6120 0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4012 1.3041 -1.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5280 -0.3885 1.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9125 1.2999 -1.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4790 -1.8542 1.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2380 2.5051 -1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2359 0.0901 -1.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8589 2.5006 -1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8567 0.0855 -1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1683 1.2907 -0.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2698 1.2865 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1309 2.6497 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4328 1.9806 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1112 1.7280 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7538 3.1512 1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4317 3.8164 0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7533 4.0692 1.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1610 3.4476 1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4099 -0.3573 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2361 -2.3089 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9656 -2.9637 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3650 -3.0292 -0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5183 -2.2896 -0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0230 -2.4465 0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6461 -4.1281 -0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8076 -3.0998 1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5851 -4.2579 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7265 0.2176 -2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9802 1.2723 -0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8529 -1.7887 -0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2300 -0.7663 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1997 1.6116 0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7770 0.5530 0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8109 2.3083 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5701 1.0718 -2.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1285 -1.8286 2.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5343 -1.5682 1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3625 -2.8696 1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7636 3.4537 -1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7505 -0.8594 -1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3631 3.4647 -0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3387 -0.8685 -1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1399 3.1035 0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9074 0.8523 -0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6602 4.5381 1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9859 4.9866 1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3742 1.4163 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7872 3.6097 0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2242 4.3512 2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5745 2.6263 2.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3917 -4.1054 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4570 -2.7687 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2091 -1.5412 1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3119 -4.5881 -1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0584 -2.7151 1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3468 -4.8048 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 22 2 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 4 16 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 54 1 0 0 0 0 6 24 1 0 0 0 0 6 30 1 0 0 0 0 6 58 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 36 1 0 0 0 0 9 38 2 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 15 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 19 1 0 0 0 0 17 50 1 0 0 0 0 18 20 2 0 0 0 0 18 51 1 0 0 0 0 19 21 2 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 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 55 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 56 1 0 0 0 0 28 57 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 35 1 0 0 0 0 32 36 2 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 35 37 2 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 M END > DBMET03530 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RKNYOADEOUUIAZ-UHFFFAOYSA-N/SDF?record_type=3d > CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1=O > InChI=1S/C29H29N7O2/c1-20-5-10-24(16-26(20)34-29-31-13-11-25(33-29)23-4-3-12-30-17-23)32-28(38)22-8-6-21(7-9-22)18-36-15-14-35(2)27(37)19-36/h3-13,16-17H,14-15,18-19H2,1-2H3,(H,32,38)(H,31,33,34) > RKNYOADEOUUIAZ-UHFFFAOYSA-N > C29H29N7O2 > 507.598 > 507.238273202 > 7 > 67 > 0.09761897642049464 > 55.72372458872829 > 1 > 2 > 0 > 0 > 4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide > 3.4774213586666676 > 1 > 0 > 5 > 0 > 16.32906359495963 > 12.692135982223304 > 6.032479350324618 > 103.35000000000002 > 148.61039999999997 > 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 $$$$