118607816 -OEChem-09202114343D 79 82 0 1 0 0 0 0 0999 V2000 3.2918 -3.6717 -0.8850 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2113 -1.0156 -0.1070 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1440 -2.8128 1.3300 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1930 2.0232 -1.2523 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1518 0.7505 -0.8400 N 0 0 3 0 0 0 0 0 0 0 0 0 7.1552 0.6900 2.2862 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6879 -2.6366 -1.1088 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8736 1.5426 2.5208 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5301 1.8234 -1.0663 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9684 -1.3075 -0.1108 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4779 -3.5194 -0.9204 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6374 1.2208 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0194 -0.0915 -0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6348 0.2192 1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7351 0.4413 -1.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1994 -1.4742 -0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8108 -1.7909 -1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8341 1.1587 -2.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0951 -2.3238 -0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6309 -0.4083 -1.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5884 0.0581 0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0549 1.2702 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2258 2.1850 1.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2561 -1.1927 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4870 0.2568 2.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1933 0.4364 3.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4356 0.0481 2.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2005 -2.1835 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6525 -2.4798 -0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3492 1.6782 -1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6781 3.4926 1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7499 -3.3366 -0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8024 2.9831 -1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9636 3.8746 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5894 -2.0633 0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 2.5100 -1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5872 -0.7933 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2868 -4.2837 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6718 0.1295 1.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3024 -0.2117 -0.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5199 3.9875 -1.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4769 4.8176 -1.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1130 2.2035 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7895 1.3748 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2001 -0.7831 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4538 0.1253 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1978 -1.8984 -0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1269 0.2846 -2.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7450 1.7266 -1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1851 1.7911 -2.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6334 -0.0385 -1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8947 -3.5844 -1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1758 -0.3970 3.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8977 1.9603 3.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3796 2.3811 -1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2563 0.9793 3.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5911 0.7936 4.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9623 -0.6299 3.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1800 0.2881 1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3450 -1.0422 2.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8374 0.4200 3.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2286 0.9952 -1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8040 4.1873 1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4118 -4.1768 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0306 3.3032 -2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3167 4.8835 -0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0793 -1.7444 0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4376 -5.3587 0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1022 -3.8885 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3275 -4.1241 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2074 1.0973 1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7120 0.3031 1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1371 -0.2941 2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8420 0.7334 -1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3617 -0.0347 -0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2222 -0.8933 -1.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5273 4.3833 -1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5461 4.4654 -1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6372 5.8906 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 38 1 0 0 0 0 2 35 1 0 0 0 0 2 37 1 0 0 0 0 3 35 2 0 0 0 0 4 36 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 18 1 0 0 0 0 6 14 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 17 1 0 0 0 0 7 29 1 0 0 0 0 7 52 1 0 0 0 0 8 23 1 0 0 0 0 8 25 1 0 0 0 0 8 54 1 0 0 0 0 9 15 1 0 0 0 0 9 36 1 0 0 0 0 9 55 1 0 0 0 0 10 24 2 0 0 0 0 10 29 1 0 0 0 0 11 29 2 0 0 0 0 11 32 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 16 2 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 20 2 0 0 0 0 16 19 1 0 0 0 0 16 47 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 22 23 1 0 0 0 0 22 30 2 0 0 0 0 23 31 2 0 0 0 0 24 28 1 0 0 0 0 25 53 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 32 2 0 0 0 0 28 35 1 0 0 0 0 30 33 1 0 0 0 0 30 62 1 0 0 0 0 31 34 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 33 34 2 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 36 41 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 40 76 1 0 0 0 0 41 42 2 0 0 0 0 41 77 1 0 0 0 0 42 78 1 0 0 0 0 42 79 1 0 0 0 0 M END > DBMET03413 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XZYDWQZDBVGQOH-UHFFFAOYSA-N/SDF?record_type=3d > COC1=C(NC2=NC=C(C(=O)OC(C)C)C(=N2)C2=CNC3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C > InChI=1S/C31H37N7O4/c1-8-28(39)34-24-15-25(27(41-7)16-26(24)38(6)14-13-37(4)5)35-31-33-18-22(30(40)42-19(2)3)29(36-31)21-17-32-23-12-10-9-11-20(21)23/h8-12,15-19,32H,1,13-14H2,2-7H3,(H,34,39)(H,33,35,36) > XZYDWQZDBVGQOH-UHFFFAOYSA-N > C31H37N7O4 > 571.682 > 571.290702699 > 8 > 79 > 0.9866080505091969 > 61.9446763802075 > 0 > 3 > 0 > 0 > propan-2-yl 2-[(4-{[2-(dimethylamino)ethyl](methyl)amino}-2-methoxy-5-(prop-2-enamido)phenyl)amino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate > 4.76 > 5.040165367000002 > -4.73 > 1 > 1 > 4 > 1 > 14.252726696996024 > 12.769214391047907 > 8.867334244741597 > 124.70999999999998 > 166.61949999999996 > 13 > 0 > 1.06e-02 g/l > isopropyl 2-[(2-methoxy-4-{methyl[2-(methylamino)ethyl]amino}-5-(prop-2-enamido)phenyl)amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate > 0 $$$$