118796491 -OEChem-03202318193D 56 60 0 0 0 0 0 0 0999 V2000 -7.7996 0.6286 -1.7209 I 0 0 0 0 0 0 0 0 0 0 0 0 -4.7966 -0.6910 2.5464 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6111 1.4100 1.5277 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 2.9105 -0.0272 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5539 -3.8783 -1.1675 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4535 -0.3223 -0.0561 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1576 2.1472 0.2440 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9281 0.6002 -0.2008 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8938 -2.5087 0.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4610 -1.0282 1.0906 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8326 -1.3471 2.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3128 3.5285 0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4075 4.3995 -0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6578 3.9327 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6727 1.1609 0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5235 1.9510 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3122 -0.2347 0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9961 -0.4584 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2265 -1.2333 0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2325 -1.6353 -0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3585 0.3588 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2719 -2.7743 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3582 -1.9556 -1.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9115 -0.3728 0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1804 0.8581 -1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8352 -3.6143 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6478 -0.6602 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2862 -0.6053 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5550 0.6257 -1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1080 -0.1061 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8110 -0.4962 1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6744 -0.4552 -0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0008 -0.1268 0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8641 -0.0858 -1.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0273 0.0784 -0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 4.0080 1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1707 3.9653 -1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1341 5.4423 -0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2275 4.6614 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2607 3.1948 -0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5613 -1.4344 2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1889 -2.4355 -1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0270 -2.6311 -2.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7134 -1.0675 -2.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2726 -0.7581 1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7623 1.4241 -1.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7304 -3.4398 -0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 -3.6813 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4048 -4.5740 -0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1828 1.0193 -1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7893 -0.5743 -1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2303 -1.7070 2.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8284 -1.5201 2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8954 -0.0044 1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8631 0.0691 -2.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8554 0.0979 -0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 31 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 22 2 0 0 0 0 6 30 1 0 0 0 0 6 56 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 8 21 1 0 0 0 0 9 19 1 0 0 0 0 9 22 1 0 0 0 0 9 26 1 0 0 0 0 10 19 1 0 0 0 0 10 27 1 0 0 0 0 10 41 1 0 0 0 0 11 28 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 28 1 0 0 0 0 24 45 1 0 0 0 0 25 29 2 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 31 33 1 0 0 0 0 32 34 2 0 0 0 0 32 51 1 0 0 0 0 33 35 2 0 0 0 0 33 54 1 0 0 0 0 34 35 1 0 0 0 0 34 55 1 0 0 0 0 M END > DBMET03643 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KYXOFPAKDRWYQM-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)=C(O)C=C1 > InChI=1S/C24H21FIN5O4/c1-11-20-19(21(29(2)22(11)33)28-17-7-3-12(26)9-15(17)25)23(34)31(13-4-5-13)24(35)30(20)14-6-8-18(32)16(27)10-14/h3,6-10,13,28,32H,4-5,27H2,1-2H3 > KYXOFPAKDRWYQM-UHFFFAOYSA-N > C24H21FIN5O4 > 589.366 > 589.06223 > 6 > 56 > -0.000582587678357139 > 51.91322092932052 > 1 > 3 > 0 > 0 > 1-(3-amino-4-hydroxyphenyl)-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 > 2.812516660333333 > 0 > 0 > 5 > 0 > 12.613991130395283 > 9.958538576501615 > 3.715301853000662 > 119.21 > 148.2022 > 4 > 0 > 4-{1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl}benzonitrile > 0 $$$$