L0H Mrv0541 02241213502D 23 26 0 0 0 0 999 V2000 15.1047 3.7788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5527 3.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7457 3.3372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4908 4.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7062 4.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7062 5.2017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4908 5.4567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9757 4.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8007 4.7892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2856 5.4567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0703 5.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7847 5.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4992 5.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4992 4.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7847 3.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0703 4.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2856 4.1218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8076 2.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6146 2.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8695 1.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3175 0.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5105 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2556 1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > <DATABASE_ID> DB08066 > <DATABASE_NAME> drugbank > <SMILES> O=C(NC1=CNN=C1C1=NC2=C(N1)C=CC=C2)C1=CC=CC=C1 > <INCHI_IDENTIFIER> InChI=1S/C17H13N5O/c23-17(11-6-2-1-3-7-11)21-14-10-18-22-15(14)16-19-12-8-4-5-9-13(12)20-16/h1-10H,(H,18,22)(H,19,20)(H,21,23) > <INCHI_KEY> InChIKey=FPKSFXFWECAIBR-UHFFFAOYSA-N > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_AVERAGE_POLARIZABILITY> 32.01277095383322 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_EXACT_MASS> 303.112010063 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_FORMULA> C17H13N5O > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> N-[3-(1H-1,3-benzodiazol-2-yl)-1H-pyrazol-4-yl]benzamide > <ALOGPS_LOGP> 3.15 > <JCHEM_LOGP> 3.066193371666666 > <ALOGPS_LOGS> -3.90 > <JCHEM_MASS> 303.318 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.153527925144616 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.923797230748463 > <JCHEM_PKA_STRONGEST_BASIC> 3.817456267441444 > <JCHEM_POLAR_SURFACE_AREA> 86.46000000000001 > <JCHEM_REFRACTIVITY> 98.91900000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 3.86e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> N-[3-(1H-1,3-benzodiazol-2-yl)-1H-pyrazol-4-yl]benzamide > <JCHEM_VEBER_RULE> 0 > <DRUGBANK_ID> DB08066 > <DRUG_GROUPS> experimental > <GENERIC_NAME> N-[3-(1H-BENZIMIDAZOL-2-YL)-1H-PYRAZOL-4-YL]BENZAMIDE $$$$