Mrv1652304272018282D 9 9 0 0 0 0 999 V2000 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 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 -0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -1.4290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -2.1435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7145 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 5 1 0 0 0 0 3 9 2 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 M END > <DATABASE_ID> CDB005519 > <DATABASE_NAME> CDB > <SMILES> NC(N)C1=CN=CC=C1 > <INCHI_IDENTIFIER> InChI=1S/C6H9N3/c7-6(8)5-2-1-3-9-4-5/h1-4,6H,7-8H2 > <INCHI_KEY> AWULSXCZBXQBOC-UHFFFAOYSA-N > <FORMULA> C6H9N3 > <MOLECULAR_WEIGHT> 123.159 > <EXACT_MASS> 123.079647302 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 18 > <JCHEM_AVERAGE_POLARIZABILITY> 12.9514604595257 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (pyridin-3-yl)methanediamine > <ALOGPS_LOGP> -1.14 > <JCHEM_LOGP> -0.5897639133333332 > <ALOGPS_LOGS> 0.08 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA_STRONGEST_BASIC> 7.467125106335183 > <JCHEM_POLAR_SURFACE_AREA> 64.93 > <JCHEM_REFRACTIVITY> 35.0619 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.47e+02 g/l > <JCHEM_TRADITIONAL_IUPAC> pyridin-3-ylmethanediamine > <JCHEM_VEBER_RULE> 0 > <Cannabis Database ID> CDB005519 > <GENERIC_NAME> Pyridin-3-ylmethanediamine $$$$