11238512 -OEChem-10051722573D 70 73 0 0 0 0 0 0 0999 V2000 2.5593 -2.3469 1.9230 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7246 1.3531 3.1053 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2662 1.4105 1.7340 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1921 -1.8028 -0.5422 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2608 1.8869 -1.3813 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 -2.4178 -1.4929 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5136 -3.2279 1.0313 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1080 2.0692 0.0645 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3277 6.6534 -1.0611 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4623 -6.0132 -1.4212 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0739 -1.6284 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3567 -2.6803 -0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1600 -1.9519 0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7328 -0.2854 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4623 0.7402 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5331 0.4288 1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8721 -0.9065 1.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7187 -3.9962 -0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1176 -2.2637 -1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7955 -4.2139 0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6152 -2.3666 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9994 -2.0058 -2.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 -1.9564 -0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6389 1.1259 1.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9798 -2.2133 0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3637 -1.8525 -2.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0651 2.5504 -0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0255 -5.1091 -0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7682 -0.5554 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9837 6.1882 -1.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0160 4.0429 -0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 4.6927 -1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9541 -0.2759 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4272 2.4175 1.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7811 0.4227 1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2143 -0.7187 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5866 6.2342 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4221 8.1094 -1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8832 0.6818 1.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3162 -0.4597 0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1508 0.2404 1.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8984 -0.0912 -0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6859 -1.1737 2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5266 -2.3204 -2.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1362 -5.2170 0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6922 2.7560 0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0561 -2.5663 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 -1.9241 -3.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0325 -1.6621 -2.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0692 0.4566 1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7324 0.6714 2.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0415 0.2637 -0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0765 -0.6058 -1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1452 6.4859 -2.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7852 6.6541 -0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7482 4.5873 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 4.1392 -2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3335 2.8936 0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0408 3.1299 2.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4861 2.2376 2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7980 0.7682 1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3542 -1.2670 -1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5465 6.6373 0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6789 5.1466 0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1896 6.5799 1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4239 8.4535 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3096 8.6236 -0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2625 8.4249 -2.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3031 -0.8037 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0085 0.4419 2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 39 1 0 0 0 0 3 16 1 0 0 0 0 3 24 1 0 0 0 0 4 23 1 0 0 0 0 4 29 1 0 0 0 0 5 27 2 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 6 44 1 0 0 0 0 7 13 1 0 0 0 0 7 20 2 0 0 0 0 8 15 1 0 0 0 0 8 27 1 0 0 0 0 8 46 1 0 0 0 0 9 30 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 28 3 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 18 2 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 28 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 45 1 0 0 0 0 21 25 1 0 0 0 0 21 47 1 0 0 0 0 22 26 2 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 34 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 26 49 1 0 0 0 0 27 31 1 0 0 0 0 29 33 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 32 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 39 1 0 0 0 0 35 61 1 0 0 0 0 36 40 2 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 39 41 2 0 0 0 0 40 41 1 0 0 0 0 40 69 1 0 0 0 0 41 70 1 0 0 0 0 M END > DB13002 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NERXPXBELDBEPZ-RMKNXTFCSA-N/SDF?record_type=3d > CCOC1=C(NC(=O)\C=C\CN(C)C)C=C2C(NC3=CC=C(OCC4=CC=CC(F)=C4)C(Cl)=C3)=C(C=NC2=C1)C#N > InChI=1S/C31H29ClFN5O3/c1-4-40-29-16-26-24(15-27(29)37-30(39)9-6-12-38(2)3)31(21(17-34)18-35-26)36-23-10-11-28(25(32)14-23)41-19-20-7-5-8-22(33)13-20/h5-11,13-16,18H,4,12,19H2,1-3H3,(H,35,36)(H,37,39)/b9-6+ > NERXPXBELDBEPZ-RMKNXTFCSA-N > C31H29ClFN5O3 > 574.05 > 573.1942957 > 7 > 70 > 58.765599276718326 > 0 > 2 > 0 > 0 > (2E)-N-[4-({3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}amino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide > 5.73 > 5.748221335 > -5.16 > 1 > 4 > 1 > 18.152543613870616 > 12.55353893115754 > 8.806084706505063 > 99.51 > 160.18159999999995 > 11 > 0 > 3.95e-03 g/l > (2E)-N-[4-({3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}amino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide > 0 $$$$