21066096 -OEChem-10051721223D 38 41 0 0 0 0 0 0 0999 V2000 4.0004 -0.1620 -1.8229 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0627 -1.9806 0.1476 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7247 -0.2987 0.0143 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2982 -1.5109 0.2058 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9100 -3.0488 0.1598 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5061 1.1172 -0.1380 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3985 -0.6191 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2675 -2.3987 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9883 -0.2475 0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5927 0.2882 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2082 1.0542 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0827 0.7590 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7114 1.0762 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2455 -3.7739 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1120 -4.1129 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0476 0.7503 -0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1430 1.7138 1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4289 1.1494 1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3897 1.0236 -1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0726 1.6965 -0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1680 2.6598 1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1328 2.6512 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8122 1.1670 1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7748 1.0467 -1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4413 1.3586 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 -1.0681 0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8263 1.5506 -0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8587 1.6437 0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 -4.4331 0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5587 -5.0965 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4024 1.7299 1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9322 1.1900 2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8618 0.9642 -2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8236 1.6896 -1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2158 3.4023 1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9311 3.3876 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4180 1.2226 1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3509 1.0072 -2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 26 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 15 2 0 0 0 0 6 23 2 0 0 0 0 6 24 1 0 0 0 0 7 10 2 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 17 31 1 0 0 0 0 18 23 1 0 0 0 0 18 32 1 0 0 0 0 19 24 2 0 0 0 0 19 33 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 21 22 2 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > DB08534 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZAIYYXVHGBMLEC-UHFFFAOYSA-N/SDF?record_type=3d > FC1=CC=CC=C1C1=NC2=CC=NN2C(NCC2=CC=NC=C2)=C1 > InChI=1S/C18H14FN5/c19-15-4-2-1-3-14(15)16-11-18(24-17(23-16)7-10-22-24)21-12-13-5-8-20-9-6-13/h1-11,21H,12H2 > ZAIYYXVHGBMLEC-UHFFFAOYSA-N > C18H14FN5 > 319.3357 > 319.123323678 > 4 > 38 > 0.01037678565662725 > 33.149645848628786 > 1 > 1 > 0 > 1 > 5-(2-fluorophenyl)-N-[(pyridin-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine > 3.25 > 2.897620071333333 > -4.26 > 0 > 0 > 4 > 0 > 5.020607667412511 > 55.11 > 100.65700000000001 > 4 > 1 > 1.77e-02 g/l > tetrahydrofolic acid > 0 $$$$