46937132 -OEChem-10051721163D 45 48 0 1 0 0 0 0 0999 V2000 5.5268 -2.2493 -0.7852 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1958 -1.0591 3.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8387 -0.2123 -2.0432 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2453 -0.6871 2.7568 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7404 0.2595 -0.6476 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8836 0.4517 -2.9793 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8964 3.5002 -0.9595 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1966 -0.5810 0.0407 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6896 -0.9177 -1.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3982 -1.2089 1.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6374 -1.0012 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1135 -0.4895 -0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8248 -0.7450 1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6527 -0.4208 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -0.0690 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9137 -2.3551 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9803 -0.0348 0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9888 -0.4907 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4145 1.3433 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2274 -2.7766 -0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1170 0.1511 -1.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7195 0.0827 1.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2650 -1.8444 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4246 1.9046 1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1473 2.1765 -1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1710 3.2628 1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9149 4.0101 0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1267 0.5042 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 -0.4172 -2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6969 -1.9943 -1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4121 -2.3048 1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2816 -0.9212 2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1252 -3.1022 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8107 0.2213 -0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4432 -3.8305 -0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7609 -0.8807 2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7573 0.3917 1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2679 0.8452 2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6268 1.2970 2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1232 1.8004 -2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8492 0.7302 -2.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4579 0.3851 -3.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1731 3.7217 2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6098 -0.9823 4.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7109 5.0736 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 4 1 0 0 0 0 2 44 1 0 0 0 0 3 12 1 0 0 0 0 3 21 2 0 0 0 0 4 13 2 0 0 0 0 5 17 2 0 0 0 0 5 21 1 0 0 0 0 6 21 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 25 1 0 0 0 0 7 27 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 33 1 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 18 34 1 0 0 0 0 19 24 1 0 0 0 0 19 25 2 0 0 0 0 20 23 1 0 0 0 0 20 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 24 26 2 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 27 45 1 0 0 0 0 M END > DB08197 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KYIXUSLGFINPTC-WVFAEZDRSA-N/SDF?record_type=3d > [H][C@]1(C\C(=N/O)C2=C(C1)N=C(N)N=C2C)C1=CC=C(F)C=C1C1=CC=CN=C1 > InChI=1S/C20H18FN5O/c1-11-19-17(25-20(22)24-11)7-13(8-18(19)26-27)15-5-4-14(21)9-16(15)12-3-2-6-23-10-12/h2-6,9-10,13,27H,7-8H2,1H3,(H2,22,24,25)/b26-18+/t13-/m0/s1 > KYIXUSLGFINPTC-WVFAEZDRSA-N > C20H18FN5O > 363.3882 > 363.149538428 > 6 > 45 > 0.06548730444827693 > 37.06452555763505 > 1 > 2 > 0 > 1 > (5E,7S)-7-[4-fluoro-2-(pyridin-3-yl)phenyl]-5-(hydroxyimino)-4-methyl-5,6,7,8-tetrahydroquinazolin-2-amine > 2.87 > 2.215318233333334 > -4.31 > 0 > 0 > 4 > 0 > 18.249503303319575 > 10.153164038610292 > 4.907625701002395 > 97.28 > 101.46610000000001 > 2 > 1 > 1.77e-02 g/l > tetrahydrofolic acid > 0 $$$$