5291 -OEChem-10051719193D 68 72 0 0 0 0 0 0 0999 V2000 -0.8276 0.2486 -1.0418 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4576 0.2661 -0.6555 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5148 -0.1616 1.3305 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1066 -1.8326 -0.2329 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9447 -1.8876 -0.2704 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3746 0.3576 0.1045 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6079 -0.2578 -0.5599 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8521 4.8337 0.2988 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1553 0.3240 0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8492 0.6633 -0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1228 -0.5578 1.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8175 -0.2175 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5353 1.1080 -1.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4364 -1.0051 2.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 0.6761 -1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7827 -0.6720 -1.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1263 1.6331 -1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4565 -1.0715 -1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8002 1.2338 -0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4653 -0.1185 -0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0830 -0.5355 -0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3242 -2.5126 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7215 -2.5414 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5228 -1.8710 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7034 -3.8430 0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2879 -3.8040 0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4866 -4.4744 0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9723 -4.5838 0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3266 -0.5337 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7751 1.6458 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7560 2.5992 0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0569 2.0547 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9398 1.0495 -0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7243 2.2490 1.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7742 3.8929 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7569 3.1894 1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8648 4.4564 1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2161 1.3575 1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1467 -0.0373 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0827 0.5537 -1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0090 1.7178 -0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8911 -0.4479 2.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9627 -1.6124 1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7669 -1.2503 -0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8378 0.1434 -0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6549 2.1619 -1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7622 1.0411 -2.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4708 -0.6770 1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3641 -2.0606 1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2357 -0.9248 3.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5361 -1.4277 -1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3744 2.6892 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 -2.1304 -1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0439 1.9918 -0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -2.3706 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5694 -0.8966 -0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3457 -4.3050 0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4543 -5.4884 1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7332 -2.5044 -0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6194 -4.0112 1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7836 -5.5486 1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5050 -4.7850 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3940 3.0829 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9712 1.2730 -0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6516 1.2546 1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5283 4.2446 -0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9444 2.9389 2.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1356 5.2260 1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 4 55 1 0 0 0 0 5 23 1 0 0 0 0 5 29 1 0 0 0 0 5 59 1 0 0 0 0 6 29 1 0 0 0 0 6 30 2 0 0 0 0 7 29 2 0 0 0 0 7 33 1 0 0 0 0 8 35 1 0 0 0 0 8 37 2 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 15 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 51 1 0 0 0 0 17 19 2 0 0 0 0 17 52 1 0 0 0 0 18 20 2 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 22 24 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 56 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 27 2 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 34 1 0 0 0 0 31 35 2 0 0 0 0 32 33 2 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 34 36 2 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 36 37 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 M END > DB00619 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KTUFNOKKBVMGRW-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 > InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) > KTUFNOKKBVMGRW-UHFFFAOYSA-N > C29H31N7O > 493.6027 > 493.259008649 > 7 > 68 > 0.8762223304335385 > 55.53855400515704 > 1 > 2 > 0 > 0 > N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide > 3.47 > 4.377673055 > -4.53 > 1 > 1 > 5 > 1 > 16.329124089931074 > 12.692137931945702 > 7.842541637929808 > 86.28000000000002 > 148.92929999999996 > 7 > 1 > 1.46e-02 g/l > tetrahydrofolic acid > 0 $$$$