Mrv1909 09202118342D 42 45 0 0 0 0 999 V2000 1.8097 3.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5547 3.9911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7478 4.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1957 3.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4507 2.7649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1013 2.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9083 2.3234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4604 1.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2054 0.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7575 0.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5644 0.4841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5025 -0.4721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0545 -1.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8615 -0.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7996 -1.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3983 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1535 1.3672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6112 3.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8662 4.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6731 4.6772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2252 4.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0320 4.2356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9702 3.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5223 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3141 5.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4928 4.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5691 5.9034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3759 6.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 6.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2720 7.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2800 7.9142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0251 8.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 7.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 9 16 1 0 0 0 0 16 17 2 0 0 0 0 6 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 21 26 1 0 0 0 0 4 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 28 34 1 0 0 0 0 34 35 2 0 0 0 0 3 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 M END > DBMET03413 > drugbank > 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 > DBMET03413 > AP32914 $$$$