78209992 -OEChem-05201910273D 55 58 0 1 0 0 0 0 0999 V2000 5.6947 4.2687 1.2870 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5991 2.2829 1.9153 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2161 -0.6200 0.4738 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2422 -0.3055 -1.8206 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5211 -3.3676 0.0382 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8267 0.7547 -0.4857 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7905 2.8038 -0.0623 N 0 0 2 0 0 0 0 0 0 0 0 0 2.8342 0.1057 0.3862 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1983 -3.9345 -0.2472 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6843 -2.0535 -0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5142 0.8524 0.8164 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0066 2.2879 1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4845 1.4056 -1.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9646 2.8140 -1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6489 -0.1731 0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2891 4.1476 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7198 -0.0743 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1089 -1.4550 0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1735 -0.9165 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2747 -2.8186 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2909 -1.7497 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 -3.1284 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 -3.6406 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5994 -1.2751 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8539 0.9712 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4143 -3.3533 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0631 -3.8326 1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2219 2.0623 0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4993 0.7381 -1.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2354 2.9201 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5128 1.5960 -1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8808 2.6872 -0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8013 0.6100 1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6122 2.3002 1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1380 2.9360 1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3301 0.7714 -1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8040 1.4465 -2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0975 3.4759 -1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5462 3.1954 -2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2644 -1.1877 0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1286 -0.1382 1.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4189 0.0024 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9347 4.1340 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9020 4.5178 -0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4777 4.8632 0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2751 0.1533 0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3075 -4.7061 -0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2806 0.4866 1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2656 -4.0080 -0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0597 -4.2380 1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1546 -3.0086 1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4372 -4.6268 1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2217 -0.0961 -1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0132 1.4166 -2.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6718 3.3475 -1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 28 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 17 2 0 0 0 0 5 20 1 0 0 0 0 5 27 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 48 1 0 0 0 0 9 22 1 0 0 0 0 9 26 2 0 0 0 0 10 24 2 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 46 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 23 47 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 29 53 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > DB14795 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MXDSJQHFFDGFDK-CYBMUJFWSA-N/SDF?record_type=3d > COC1=C(OC(=O)N2CCN(C)C[C@H]2C)C=C2C(NC3=C(F)C(Cl)=CC=C3)=NC=NC2=C1 > InChI=1S/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/m1/s1 > MXDSJQHFFDGFDK-CYBMUJFWSA-N > C22H23ClFN5O3 > 459.91 > 459.1473455 > 6 > 55 > 46.539613386448515 > 1 > 1 > 0 > 1 > 4-[(3-chloro-2-fluorophenyl)amino]-7-methoxyquinazolin-6-yl (2R)-2,4-dimethylpiperazine-1-carboxylate > 3.66 > 4.0332833663333325 > -3.82 > 0 > 4 > 1 > 13.811075757731743 > 7.100945621686947 > 79.82000000000001 > 119.156 > 5 > 1 > 6.96e-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 $$$$