11707110 -OEChem-10051721303D 60 64 0 0 0 0 0 0 0999 V2000 8.1397 0.0908 -1.4560 I 0 0 0 0 0 0 0 0 0 0 0 0 4.7527 1.4562 2.4977 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9601 -1.2254 1.6708 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5972 -3.5034 0.2015 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8339 3.2778 -1.7689 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0771 2.5950 1.1494 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3928 -2.3856 0.4389 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5651 -1.2031 -0.2637 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7398 2.3116 -0.3664 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 1.2413 0.9433 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7832 1.0969 0.5142 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0612 -3.6540 0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3307 -4.6094 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4584 -3.8690 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0357 -1.2229 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9707 -2.4417 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4910 0.0356 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8022 -0.0265 -0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2349 1.1758 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1803 1.0106 -1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0159 -1.1850 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4136 2.2997 -1.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2900 1.0285 -2.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6936 -0.0526 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6985 -2.3014 -0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4914 3.5678 -0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7137 0.9889 0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0879 -0.0359 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0927 -2.2848 -0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7875 -1.1520 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 1.0999 1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8621 0.6149 -0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1291 0.8444 0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1252 0.3593 -1.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2587 0.4740 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2591 2.3012 1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3484 3.2825 1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7803 -4.0646 1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 -5.6670 -0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0716 -4.3295 -1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1166 -4.4294 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9574 -3.1067 -0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4441 1.7725 1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9207 1.4640 -3.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1317 1.6435 -1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6397 0.0336 -2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1248 0.7611 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2188 -3.1660 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4339 3.4604 -0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6857 3.8087 0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9381 4.4027 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6377 -3.1438 -1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8738 -1.1509 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0031 0.5151 -1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7974 1.0302 0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9988 0.9397 1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2040 0.0716 -2.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9270 3.5298 0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9063 4.1983 1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0095 2.8473 2.1107 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 36 2 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 43 1 0 0 0 0 11 28 1 0 0 0 0 11 36 1 0 0 0 0 11 55 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 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 1 0 0 0 0 21 25 2 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 28 2 0 0 0 0 24 47 1 0 0 0 0 25 29 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 31 33 1 0 0 0 0 32 34 2 0 0 0 0 32 54 1 0 0 0 0 33 35 2 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 34 57 1 0 0 0 0 36 37 1 0 0 0 0 37 58 1 0 0 0 0 37 59 1 0 0 0 0 37 60 1 0 0 0 0 M END > DB08911 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LIRYPHYGHXZJBZ-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(NC(C)=O)=CC=C1 > InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34) > LIRYPHYGHXZJBZ-UHFFFAOYSA-N > C26H23FIN5O4 > 615.3948 > 615.077875874 > 5 > 60 > -2.627158081334135e-06 > 55.06755581621776 > 1 > 2 > 0 > 0 > N-(3-{3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxo-1H,2H,3H,4H,6H,7H-pyrido[4,3-d]pyrimidin-1-yl}phenyl)acetamide > 3.45 > 3.182718303333332 > -4.30 > 0 > 0 > 5 > 0 > 14.051625888695238 > 12.595983661120359 > -3.1983175097030623 > 102.06 > 156.3839 > 5 > 0 > 3.07e-02 g/l > tetrahydrofolic acid > 0 $$$$