71479709 -OEChem-05201910553D 59 62 0 0 0 0 0 0 0999 V2000 -6.7482 1.0532 0.1511 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7606 -3.3458 0.8873 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4776 0.6786 0.4931 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4113 2.3012 0.2764 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5513 4.2322 -0.3896 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8998 4.1323 -0.9206 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0796 2.0884 -0.7774 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9239 2.0205 0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2597 2.7458 1.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0979 0.8908 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3599 1.7625 1.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2303 -0.0587 0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8392 2.9975 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7195 0.4155 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5927 2.9097 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8145 -0.7114 -1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7338 2.1414 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7391 0.7208 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8692 2.8129 -0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7146 -0.6510 -2.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7231 4.7713 -0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0132 0.2744 1.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4716 -0.1996 -0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0201 -1.0921 1.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4785 -1.5661 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7528 -2.0124 0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7247 -4.1127 0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4090 -3.6596 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9970 -5.3384 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6343 -4.4322 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9538 -6.1109 -0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3618 -5.6578 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 1.5711 1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5487 3.2668 0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1567 3.5062 1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3193 1.3198 -1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1778 0.3047 -0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3437 -0.8048 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1365 1.3014 2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3086 2.2980 1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9782 -0.5914 1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7345 3.7940 1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1242 3.4669 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5090 1.4477 0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2023 -1.5946 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8158 -1.4806 -2.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3609 0.2060 -2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7187 5.8320 -0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2236 0.9786 2.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2605 0.1317 -1.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 1.3001 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8859 2.6175 -1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2340 -1.4340 2.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2895 -2.2608 -1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1661 -2.7190 0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0200 -5.6960 -0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6591 -4.0814 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1658 -7.0653 -1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1742 -6.2598 -1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 26 1 0 0 0 0 2 27 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 13 1 0 0 0 0 4 15 1 0 0 0 0 4 44 1 0 0 0 0 5 15 2 0 0 0 0 5 21 1 0 0 0 0 6 19 1 0 0 0 0 6 21 2 0 0 0 0 7 19 1 0 0 0 0 7 51 1 0 0 0 0 7 52 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 38 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 20 2 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 25 2 0 0 0 0 23 50 1 0 0 0 0 24 26 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 55 1 0 0 0 0 29 31 2 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 M END > DB15170 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QUIWHXQETADMGN-UHFFFAOYSA-N/SDF?record_type=3d > NC1=NC=NC(NCC2CCN(CC2)C(=O)C=C)=C1C1=CC=C(OC2=CC=CC=C2)C=C1 > InChI=1S/C25H27N5O2/c1-2-22(31)30-14-12-18(13-15-30)16-27-25-23(24(26)28-17-29-25)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-11,17-18H,1,12-16H2,(H3,26,27,28,29) > QUIWHXQETADMGN-UHFFFAOYSA-N > C25H27N5O2 > 429.524 > 429.216475129 > 5 > 59 > 45.678208154557936 > 1 > 2 > 0 > 1 > 1-[4-({[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino}methyl)piperidin-1-yl]prop-2-en-1-one > 3.94 > 3.500609454666667 > -4.45 > 1 > 4 > 1 > 7.158557850953866 > 93.36999999999999 > 128.8085 > 7 > 1 > 1.53e-02 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$