121026 -OEChem-10051721273D 22 23 0 0 0 0 0 0 0999 V2000 4.4651 -0.4361 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6912 1.6903 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0593 -0.3310 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4033 -1.5984 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4177 -0.0720 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 0.6061 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1219 -0.0937 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8766 1.2452 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3290 -1.1280 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7303 -1.4458 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2468 1.5064 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6992 -0.8670 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1582 0.4503 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4351 0.4738 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7742 1.6740 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2207 2.1088 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0149 -2.1685 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3514 -2.3305 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6052 2.5317 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4093 -1.6889 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2251 0.6537 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3394 0.0089 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 22 1 0 0 0 0 2 14 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 10 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 9 12 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 M END > DB08790 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZROILLPDIUNLSE-UHFFFAOYSA-N/SDF?record_type=3d > OC(=O)C1=CN(N=C1)C1=CC=CC=C1 > InChI=1S/C10H8N2O2/c13-10(14)8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H,(H,13,14) > ZROILLPDIUNLSE-UHFFFAOYSA-N > C10H8N2O2 > 188.1827 > 188.05857751 > 3 > 22 > -0.9997412711220891 > 18.831440817022493 > 1 > 1 > 0 > 1 > 1-phenyl-1H-pyrazole-4-carboxylic acid > 1.30 > 1.7166472303333333 > -2.06 > 0 > -1 > 2 > -1 > 3.4151741542422447 > 0.40699263006874864 > 55.12 > 51.67590000000001 > 2 > 1 > 1.63e+00 g/l > biotin > 0 $$$$