59717278 -OEChem-03202318093D 55 59 0 0 0 0 0 0 0999 V2000 -7.5777 0.6778 -1.7152 I 0 0 0 0 0 0 0 0 0 0 0 0 -4.5807 -0.6623 2.5499 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3794 1.4122 1.5269 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5464 2.8809 -0.0327 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7406 -3.8942 -1.1685 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3938 2.1348 0.2411 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1514 0.5736 -0.2051 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6949 -2.5126 0.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2491 -1.0194 1.0917 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0562 -1.4002 1.9888 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0656 3.5198 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4078 3.9281 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1563 4.3884 -0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4438 1.1553 0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7578 1.9277 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0949 -0.2432 0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2109 -0.4776 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 -1.2345 0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4373 -1.6566 -0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5799 0.3208 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4679 -2.7878 -0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5594 -1.9862 -1.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1284 -0.4142 0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6449 -3.6107 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4045 0.8133 -1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4336 -0.6422 0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5014 -0.6568 0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7775 0.5708 -1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3260 -0.1644 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5947 -0.4683 1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4600 -0.4374 -0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7823 -0.0899 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6476 -0.0593 -1.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8088 0.1145 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2545 3.9972 1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9724 4.6603 0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0160 3.1940 -0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0754 3.9527 -1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1221 5.4301 -0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3518 -1.4244 2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2219 -2.6593 -2.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9211 -1.1011 -2.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3868 -2.4726 -1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4880 -0.7945 1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5394 -3.4293 -0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9091 -3.6751 1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2225 -4.5738 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9902 1.3819 -2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4192 0.9528 -1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3974 -0.3471 -0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5765 -0.5637 -1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0517 -1.5764 2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4591 -1.7580 2.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6753 0.0400 1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6466 0.0949 -2.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 30 1 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 21 2 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 7 20 1 0 0 0 0 8 18 1 0 0 0 0 8 21 1 0 0 0 0 8 24 1 0 0 0 0 9 18 1 0 0 0 0 9 26 1 0 0 0 0 9 40 1 0 0 0 0 10 27 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 25 2 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 27 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 28 1 0 0 0 0 25 48 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 29 1 0 0 0 0 28 29 2 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 32 1 0 0 0 0 31 33 2 0 0 0 0 31 51 1 0 0 0 0 32 34 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 M END > DBMET03641 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JHOKCEWWVHBOFH-UHFFFAOYSA-N/SDF?record_type=3d > CN1C(=O)C(C)=C2N(C(=O)N(C3CC3)C(=O)C2=C1NC1=CC=C(I)C=C1F)C1=CC(N)=CC=C1 > InChI=1S/C24H21FIN5O3/c1-12-20-19(21(29(2)22(12)32)28-18-9-6-13(26)10-17(18)25)23(33)31(15-7-8-15)24(34)30(20)16-5-3-4-14(27)11-16/h3-6,9-11,15,28H,7-8,27H2,1-2H3 > JHOKCEWWVHBOFH-UHFFFAOYSA-N > C24H21FIN5O3 > 573.367 > 573.06731 > 5 > 55 > 0.0004168449291563732 > 50.9458302893711 > 1 > 2 > 0 > 0 > 1-(3-aminophenyl)-3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-1H,2H,3H,4H,6H,7H-pyrido[4,3-d]pyrimidine-2,4,7-trione > 3.1160819819999994 > 0 > 0 > 5 > 0 > 12.612221351801358 > 3.622693419429275 > 98.97999999999999 > 146.22129999999999 > 4 > 0 > 4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide > 0 $$$$