Mrv1652304272018522D 15 17 0 0 0 0 999 V2000 -3.8617 2.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1472 2.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8617 1.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4328 2.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1472 0.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4328 1.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7182 0.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9646 1.3276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6320 0.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > <DATABASE_ID> CDB005756 > <DATABASE_NAME> CDB > <SMILES> N1C2=CC=CC=C2N=C1C1=CC=CC=C1 > <INCHI_IDENTIFIER> InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15) > <INCHI_KEY> DWYHDSLIWMUSOO-UHFFFAOYSA-N > <FORMULA> C13H10N2 > <MOLECULAR_WEIGHT> 194.237 > <EXACT_MASS> 194.08439833 > <JCHEM_ACCEPTOR_COUNT> 1 > <JCHEM_ATOM_COUNT> 25 > <JCHEM_AVERAGE_POLARIZABILITY> 21.946323421294565 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 2-phenyl-1H-1,3-benzodiazole > <ALOGPS_LOGP> 3.35 > <JCHEM_LOGP> 3.284274248333333 > <ALOGPS_LOGS> -3.26 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.505267958829373 > <JCHEM_PKA_STRONGEST_BASIC> 5.147531295237744 > <JCHEM_POLAR_SURFACE_AREA> 28.68 > <JCHEM_REFRACTIVITY> 70.07010000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.08e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-phenylbenzimidazole > <JCHEM_VEBER_RULE> 1 > <Cannabis Database ID> CDB005756 > <GENERIC_NAME> Phenylbenzimidazole $$$$