25062766 -OEChem-10051722343D 53 56 0 0 0 0 0 0 0999 V2000 6.4073 -4.1559 -0.1518 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4602 -2.9184 0.4234 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1609 -1.6425 0.0181 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2358 3.1303 0.1147 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0316 2.3373 0.0535 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4964 4.7005 0.1334 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9725 -1.6996 -0.8430 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6903 -2.6149 1.0146 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5437 -2.1950 -1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9821 -2.6320 1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7175 -3.1527 -1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1856 -3.5671 1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4302 -0.4502 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9673 0.7085 -0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1644 -0.4197 0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9727 1.9279 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2387 1.8975 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4356 0.7693 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8540 3.4026 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1693 1.4952 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2844 2.6344 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0577 1.3458 -1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1346 0.5424 1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8768 -0.7089 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7802 3.9218 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9115 0.2438 -1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9885 -0.5596 0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8339 4.9250 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7667 -1.8581 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9696 -2.7393 -0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9277 -2.6685 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8272 -1.4142 -2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6827 -2.7331 -1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0764 -3.2182 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8795 -2.1480 2.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9299 -3.6550 -2.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6266 -2.6205 -0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0916 -3.0375 1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0051 -4.3755 1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9573 0.7080 -0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7137 -1.3038 1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6691 2.7942 -0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4736 0.7564 1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7997 3.9688 0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0915 2.0708 -1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4514 0.6436 1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8388 4.1506 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5641 0.1498 -1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9492 -1.2880 1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1281 5.9687 0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2190 -0.7958 -1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4733 -3.7148 -0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4749 -2.5979 -1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 29 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 16 1 0 0 0 0 4 19 1 0 0 0 0 4 44 1 0 0 0 0 5 19 1 0 0 0 0 5 21 2 0 0 0 0 6 19 2 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 51 1 0 0 0 0 8 31 3 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 15 18 2 0 0 0 0 15 41 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 45 1 0 0 0 0 23 27 2 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 24 29 1 0 0 0 0 25 28 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > DB11763 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZVHNDZWQTBEVRY-UHFFFAOYSA-N/SDF?record_type=3d > O=C(NCC#N)C1=CC=C(C=C1)C1=CC=NC(NC2=CC=C(C=C2)N2CCOCC2)=N1 > InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28) > ZVHNDZWQTBEVRY-UHFFFAOYSA-N > C23H22N6O2 > 414.469 > 414.180423972 > 7 > 53 > 44.22815239475054 > 1 > 2 > 0 > 1 > N-(cyanomethyl)-4-(2-{[4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)benzamide > 2.96 > 2.7013148830000007 > -4.11 > 1 > 4 > 0 > 14.780543351274027 > 14.019202178665537 > 2.6212381541919503 > 103.16999999999999 > 118.46079999999998 > 6 > 1 > 3.25e-02 g/l > N-(cyanomethyl)-4-(2-{[4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)benzamide > 0 $$$$