11963742 -OEChem-05201910333D 53 56 0 0 0 0 0 0 0999 V2000 0.9740 1.7562 -2.6238 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4447 5.4763 0.3717 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1511 -2.2493 -0.0221 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 -1.9989 -0.1783 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0060 -0.2405 0.1093 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6444 0.0003 0.1208 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3221 0.4846 0.0648 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0202 0.5442 0.0948 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2677 -4.2033 -0.1516 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8150 0.5476 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1148 0.0724 -1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1205 -0.0134 1.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6131 0.3578 -1.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6184 0.2742 1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7783 -1.0785 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3488 -0.7324 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8160 -0.7848 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2794 -1.6133 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2284 -1.0994 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 1.6680 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8789 -1.1912 -1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9284 -1.3083 1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4185 2.3370 -1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4332 2.1615 1.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2730 -3.0346 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2397 -1.4942 -1.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2894 -1.6112 1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9452 -1.7040 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1575 3.5173 -0.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1720 3.3415 1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5343 4.0195 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 -2.2013 1.0705 C -1 0 0 0 0 0 0 0 0 0 0 0 -8.8664 0.2403 0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7993 1.6437 0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5551 0.5677 -2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2796 -1.0052 -1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2860 -1.0971 1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5646 0.4211 2.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1503 -0.0621 -1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4434 1.4428 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4488 1.3549 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1595 -0.2071 2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3170 0.9607 0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3431 -1.0404 -2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4302 -1.2388 2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 1.6443 2.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7447 -1.5671 -2.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7761 -1.7617 2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4410 4.0481 -1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4586 3.7212 2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9816 -2.4260 0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5265 -3.0667 1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9230 -1.2931 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 31 1 0 0 0 0 3 15 2 0 0 0 0 4 28 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 20 1 0 0 0 0 8 16 2 0 0 0 0 9 25 3 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 25 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 26 1 0 0 0 0 21 44 1 0 0 0 0 22 27 2 0 0 0 0 22 45 1 0 0 0 0 23 29 1 0 0 0 0 24 30 2 0 0 0 0 24 46 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 29 31 2 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 M ISO 1 32 11 M END > DB14902 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MCNQUWLLXZZZAC-BJUDXGSMSA-N/SDF?record_type=3d > [11CH3]OC1=CC=C(C=C1)C1=C(C#N)C(=NN1C1=CC=C(Cl)C=C1Cl)C(=O)NN1CCCCC1 > InChI=1S/C23H21Cl2N5O2/c1-32-17-8-5-15(6-9-17)22-18(14-26)21(23(31)28-29-11-3-2-4-12-29)27-30(22)20-10-7-16(24)13-19(20)25/h5-10,13H,2-4,11-12H2,1H3,(H,28,31)/i1-1 > MCNQUWLLXZZZAC-BJUDXGSMSA-N > C23H21Cl2N5O2 > 469.35 > 468.1186642 > 5 > 53 > 48.53558616189722 > 1 > 1 > 0 > 1 > 4-cyano-1-(2,4-dichlorophenyl)-5-[4-(11C)methoxyphenyl]-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide > 4.33 > 4.488956291999999 > -4.47 > 0 > 4 > 0 > 9.730972683397793 > 1.135755331514502 > 83.17999999999999 > 125.16959999999996 > 5 > 1 > 1.61e-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 $$$$