5164 -OEChem-10051720333D 44 47 0 0 0 0 0 0 0999 V2000 -6.2528 0.3376 0.0509 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3720 1.1371 -0.0848 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6498 0.8836 -0.0352 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2628 2.6127 -0.3522 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1396 -1.7559 -0.8119 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0609 -3.6918 0.6210 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0700 -3.9211 -1.7140 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7401 0.6175 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5247 1.2223 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5269 0.7756 -1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9492 0.6701 1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9514 0.2421 -1.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2105 0.4313 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0400 2.4409 -0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 1.3639 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1578 -0.9898 0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1926 1.0993 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1304 -1.4852 1.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8824 1.1834 1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8802 0.7571 -1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0818 -2.8603 1.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0913 -3.0815 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2527 0.9262 1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2504 0.5003 -1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9367 0.5846 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6565 -0.4590 0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5629 2.3159 1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0135 1.0021 2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0174 0.2398 -2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5652 1.8311 -1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5064 1.1670 2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9363 -0.3992 1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9387 -0.8450 -1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5103 0.4291 -2.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7081 1.8862 -0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7773 3.2198 -0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1465 -0.8522 2.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3643 1.4484 2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3604 0.6866 -2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0576 -3.3462 2.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7872 0.9918 2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7834 0.2342 -2.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0907 -3.5096 -2.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0332 -4.9234 -1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 35 1 0 0 0 0 4 14 2 0 0 0 0 4 15 1 0 0 0 0 5 16 2 0 0 0 0 5 22 1 0 0 0 0 6 21 1 0 0 0 0 6 22 2 0 0 0 0 7 22 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 37 1 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 20 24 2 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 23 25 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 M END > DB04338 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VSPFURGQAYMVAN-UHFFFAOYSA-N/SDF?record_type=3d > NC1=NC=CC(=N1)C1=C(N=CN1C1CCNCC1)C1=CC=C(F)C=C1 > InChI=1S/C18H19FN6/c19-13-3-1-12(2-4-13)16-17(15-7-10-22-18(20)24-15)25(11-23-16)14-5-8-21-9-6-14/h1-4,7,10-11,14,21H,5-6,8-9H2,(H2,20,22,24) > VSPFURGQAYMVAN-UHFFFAOYSA-N > C18H19FN6 > 338.3821 > 338.165522843 > 5 > 44 > 1.008036588802997 > 35.00287901932226 > 1 > 2 > 0 > 1 > 4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine > 1.89 > 1.777414191666666 > -3.34 > 0 > 1 > 4 > 1 > 16.377471931108875 > 10.127396766353815 > 81.64999999999999 > 94.99889999999999 > 3 > 1 > 1.54e-01 g/l > tetrahydrofolic acid > 0 $$$$