44516953 -OEChem-10051722363D 86 91 0 0 0 0 0 0 0999 V2000 1.7710 2.2363 8.4072 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1605 4.9593 -8.2507 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2787 -4.4057 -9.5909 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2980 0.9587 1.4851 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1785 1.0028 8.7886 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5781 -1.7373 11.6750 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4976 2.4211 -7.2419 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3315 -2.2047 -7.8441 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4231 0.1128 -7.5808 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 -0.5768 2.7847 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0653 -1.3224 -5.7208 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0186 1.0557 -5.4117 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3698 -0.8699 0.4970 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5658 -0.6119 10.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4864 0.3996 11.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3207 -1.1146 9.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3850 1.5352 10.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2074 0.0560 8.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9090 1.4435 8.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7519 -1.2640 13.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6379 -2.6824 11.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0623 0.9178 6.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4676 1.5810 5.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8025 -0.2436 6.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8149 2.5937 -8.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0372 3.4571 -6.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6445 -2.0294 -9.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4772 -3.3887 -7.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6128 1.0826 4.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9477 -0.7420 5.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3529 -0.0789 4.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4937 4.0208 -9.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7033 4.8377 -6.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1877 -3.3339 -9.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1266 -4.6204 -8.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3038 1.1376 -6.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2254 -1.0866 -7.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1529 -0.2047 -4.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 -0.3751 -3.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9824 -0.0557 1.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0114 0.5427 -2.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2403 -1.4571 -3.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0650 -0.7035 -0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2889 0.3786 -1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5407 -1.6213 -1.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5373 -0.0958 10.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7026 0.8658 12.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4887 -0.0992 11.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3972 -1.7074 9.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 -1.7484 8.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3104 2.1230 10.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4288 2.2120 10.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9991 -0.3252 7.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1547 0.6060 8.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8504 -0.7751 13.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6086 -0.5887 13.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9130 -2.1104 13.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6156 -2.1977 11.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7328 -3.4562 12.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4086 -3.2342 10.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1114 2.4865 5.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2692 -0.7683 7.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2350 1.9103 -9.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8810 2.3865 -8.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1252 3.3324 -6.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6269 3.3934 -5.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3991 -1.2498 -9.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2698 -1.7383 -9.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4976 -3.2266 -7.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 -3.5807 -6.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1221 1.6526 3.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5271 -1.6481 4.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5860 4.2121 -9.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8364 4.1874 -10.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2019 5.6092 -6.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3751 5.0338 -6.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1672 -3.5807 -9.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3125 -3.2425 -10.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5347 -5.4816 -8.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0997 -4.8748 -7.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0522 -1.4266 2.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6263 1.3904 -2.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6333 -2.1840 -3.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9396 -1.6819 0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1178 1.1294 -0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1481 -2.4675 -1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 40 2 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 36 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 37 1 0 0 0 0 9 36 2 0 0 0 0 9 37 1 0 0 0 0 10 31 1 0 0 0 0 10 40 1 0 0 0 0 10 81 1 0 0 0 0 11 37 2 0 0 0 0 11 38 1 0 0 0 0 12 36 1 0 0 0 0 12 38 2 0 0 0 0 13 40 1 0 0 0 0 13 43 1 0 0 0 0 13 84 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 46 1 0 0 0 0 15 17 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 22 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 29 1 0 0 0 0 23 61 1 0 0 0 0 24 30 2 0 0 0 0 24 62 1 0 0 0 0 25 32 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 33 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 34 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 35 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 31 2 0 0 0 0 29 71 1 0 0 0 0 30 31 1 0 0 0 0 30 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 38 39 1 0 0 0 0 39 41 2 0 0 0 0 39 42 1 0 0 0 0 41 44 1 0 0 0 0 41 82 1 0 0 0 0 42 45 2 0 0 0 0 42 83 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 44 85 1 0 0 0 0 45 86 1 0 0 0 0 M END > DB11896 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DWZAEMINVBZMHQ-UHFFFAOYSA-N/SDF?record_type=3d > CN(C)C1CCN(CC1)C(=O)C1=CC=C(NC(=O)NC2=CC=C(C=C2)C2=NC(=NC(=N2)N2CCOCC2)N2CCOCC2)C=C1 > InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43) > DWZAEMINVBZMHQ-UHFFFAOYSA-N > C32H41N9O4 > 615.739 > 615.328150836 > 10 > 86 > 67.1777177017907 > 1 > 2 > 0 > 0 > 1-{4-[4,6-bis(morpholin-4-yl)-1,3,5-triazin-2-yl]phenyl}-3-{4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl}urea > 3.68 > 3.6520055421661404 > -4.21 > 1 > 6 > 1 > 15.78438393579966 > 11.166071149135892 > 9.666588986793734 > 128.29 > 189.14859999999996 > 7 > 0 > 3.82e-02 g/l > 1-{4-[4,6-bis(morpholin-4-yl)-1,3,5-triazin-2-yl]phenyl}-3-{4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl}urea > 0 $$$$