12136798 -OEChem-10061700053D 48 50 0 0 0 0 0 0 0999 V2000 -8.4388 -2.7512 0.1945 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1010 1.8725 1.3222 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 1.1448 -1.9791 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6702 0.0307 -0.0661 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9399 2.3981 -0.0340 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9796 -2.3962 -1.5129 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2996 -1.9880 1.9010 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5294 2.7526 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9022 3.2920 -0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0131 1.7563 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1006 1.9501 -1.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0982 3.0624 0.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3765 1.4501 -0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3739 2.5623 1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3426 1.2332 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8852 -0.6955 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0275 -1.8773 -0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9166 -0.1920 0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2334 -2.5749 -0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4815 1.3966 -0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1225 -0.8898 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2809 -2.0811 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5313 0.6271 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1735 -0.3756 -0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2318 -1.1952 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1094 -1.9067 -0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3523 -1.2565 1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0978 -2.6710 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1499 -2.6780 1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0299 3.4722 -1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0487 4.2551 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3798 1.7140 -2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 3.6870 1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8484 0.8603 -1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8498 2.8081 2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9437 -0.4180 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2624 2.5189 0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8818 0.7181 1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3709 -3.5046 -1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9393 -0.5071 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7530 0.9294 0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1244 -3.2611 -2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1016 -1.9116 -1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9359 -0.6267 -1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0478 -1.8831 -1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6885 -0.7419 1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8052 -3.2430 -0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9021 -3.2580 1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 15 2 0 0 0 0 3 20 2 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 36 1 0 0 0 0 5 9 1 0 0 0 0 5 20 1 0 0 0 0 5 37 1 0 0 0 0 6 17 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 27 1 0 0 0 0 7 29 2 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 2 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 21 2 0 0 0 0 18 38 1 0 0 0 0 19 22 2 0 0 0 0 19 39 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > DB06334 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SZMJVTADHFNAIS-BJMVGYQFSA-N/SDF?record_type=3d > NC1=CC(F)=CC=C1NC(=O)C1=CC=C(CNC(=O)\C=C\C2=CN=CC=C2)C=C1 > InChI=1S/C22H19FN4O2/c23-18-8-9-20(19(24)12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29)/b10-5+ > SZMJVTADHFNAIS-BJMVGYQFSA-N > C22H19FN4O2 > 390.418 > 390.149204031 > 4 > 48 > 41.27403579663856 > 1 > 3 > 0 > 1 > N-(2-amino-4-fluorophenyl)-4-{[(2E)-3-(pyridin-3-yl)prop-2-enamido]methyl}benzamide > 2.55 > 2.465281190333333 > -5.22 > 1 > 3 > 0 > 14.954032739972192 > 13.665940756587368 > 4.8404666089923065 > 97.11 > 112.6848 > 6 > 1 > 2.36e-03 g/l > N-(2-amino-4-fluorophenyl)-4-{[(2E)-3-(pyridin-3-yl)prop-2-enamido]methyl}benzamide > 0 $$$$