118607765 -OEChem-09202114333D 79 82 0 1 0 0 0 0 0999 V2000 -3.2622 4.0225 -0.4512 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9612 1.3562 -0.4355 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1108 1.6313 1.8451 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8712 -2.0153 -0.2663 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7119 -2.0009 -1.6270 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4434 -0.2020 -1.0946 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.9884 2.7526 0.6065 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7587 1.2380 0.2073 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1573 -1.5111 -0.0291 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1808 -0.6945 1.3661 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 3.4189 1.1331 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1342 -1.3708 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4701 -0.3113 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2734 -2.4188 -0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2238 -0.7286 -1.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0831 0.9867 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3152 0.5306 -0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7358 0.0138 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1958 -0.1180 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 -1.5395 1.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8878 -3.6317 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1081 2.0156 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3309 1.9216 -0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0145 1.8885 0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6399 -2.7806 -2.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8874 -0.9046 0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2274 2.6643 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0922 0.6245 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2485 -2.7474 2.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3913 2.4554 0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3177 -1.1818 -2.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3736 -3.7762 1.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5098 3.1007 1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4430 1.6214 0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3635 1.0762 -0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3507 -1.5881 2.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0378 -2.3492 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7811 4.5879 -1.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6259 0.1062 -1.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1266 2.3801 -0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4156 -3.7827 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4834 -4.7399 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7439 -0.2278 -2.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5324 -0.1927 -1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8684 1.0601 -0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5359 -0.7539 2.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9882 -4.4365 -0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1937 2.4376 -1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -2.1980 -3.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6578 -3.0277 -3.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0653 -3.6873 -2.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0837 -0.7029 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7866 -1.9500 0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2635 0.1215 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6322 -2.8839 3.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0948 -1.0236 -2.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4344 -2.1978 -1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3536 -1.1162 -2.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8560 -4.7062 1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1847 3.7256 0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1572 3.8808 1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0674 -1.9643 -0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9271 -0.8619 0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6983 0.5848 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5829 -1.4128 3.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3193 -2.6390 2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3232 -1.4028 2.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8540 5.6762 -1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 4.3185 -1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3926 4.2543 -2.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2843 0.5236 -2.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6897 -0.1358 -1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0669 -0.8230 -1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7977 2.9044 -1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2042 2.2034 -0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9416 3.0573 0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4581 -4.0413 0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4306 -4.5260 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7691 -5.7794 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 38 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 34 2 0 0 0 0 4 37 2 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 25 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 31 1 0 0 0 0 7 22 1 0 0 0 0 7 30 1 0 0 0 0 7 60 1 0 0 0 0 8 16 2 0 0 0 0 8 30 1 0 0 0 0 9 19 1 0 0 0 0 9 37 1 0 0 0 0 9 62 1 0 0 0 0 10 26 1 0 0 0 0 10 36 1 0 0 0 0 10 63 1 0 0 0 0 11 30 2 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 20 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 21 2 0 0 0 0 15 43 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 23 2 0 0 0 0 18 26 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 28 2 0 0 0 0 20 29 1 0 0 0 0 20 46 1 0 0 0 0 21 32 1 0 0 0 0 21 47 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 23 48 1 0 0 0 0 24 33 2 0 0 0 0 24 34 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 28 54 1 0 0 0 0 29 32 2 0 0 0 0 29 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 33 61 1 0 0 0 0 35 39 1 0 0 0 0 35 40 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 37 41 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 > DBMET03412 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MRBXRYTXQWBQSS-UHFFFAOYSA-N/SDF?record_type=3d > CNCCN(C)C1=CC(OC)=C(NC2=NC=C(C(=O)OC(C)C)C(=N2)C2=CN(C)C3=C2C=CC=C3)C=C1NC(=O)C=C > InChI=1S/C31H37N7O4/c1-8-28(39)34-23-15-24(27(41-7)16-26(23)37(5)14-13-32-4)35-31-33-17-21(30(40)42-19(2)3)29(36-31)22-18-38(6)25-12-10-9-11-20(22)25/h8-12,15-19,32H,1,13-14H2,2-7H3,(H,34,39)(H,33,35,36) > MRBXRYTXQWBQSS-UHFFFAOYSA-N > C31H37N7O4 > 571.682 > 571.290702699 > 8 > 79 > 2.096211669581953 > 62.43634590050983 > 0 > 3 > 0 > 0 > propan-2-yl 2-[(2-methoxy-4-{methyl[2-(methylamino)ethyl]amino}-5-(prop-2-enamido)phenyl)amino]-4-(1-methyl-1H-indol-3-yl)pyrimidine-5-carboxylate > 4.34 > 4.880793495333336 > -4.74 > 1 > 1 > 4 > 1 > 15.190570814647254 > 12.786353855898525 > 9.599253588213964 > 122.64 > 166.22149999999996 > 13 > 0 > 1.05e-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 $$$$