Mrv1652309042000372D 11 12 0 0 0 0 999 V2000 -1.6433 0.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8982 -0.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3462 -1.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5392 -0.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4239 1.1418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8363 0.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2843 -0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4693 0.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3830 0.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1838 -0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8982 0.1498 0.0000 O 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 3 4 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 4 7 1 0 0 0 0 6 1 1 0 0 0 0 10 11 2 0 0 0 0 M END > <DATABASE_ID> CDB005045 > <DATABASE_NAME> CDB > <SMILES> O=CC1=CNC2=C1C=CC=C2 > <INCHI_IDENTIFIER> InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H > <INCHI_KEY> OLNJUISKUQQNIM-UHFFFAOYSA-N > <FORMULA> C9H7NO > <MOLECULAR_WEIGHT> 145.158 > <EXACT_MASS> 145.052763851 > <JCHEM_ACCEPTOR_COUNT> 1 > <JCHEM_ATOM_COUNT> 18 > <JCHEM_AVERAGE_POLARIZABILITY> 14.996254284774686 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 1H-indole-3-carbaldehyde > <ALOGPS_LOGP> 1.92 > <JCHEM_LOGP> 1.7845101536666665 > <ALOGPS_LOGS> -1.77 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.542810230152927 > <JCHEM_PKA_STRONGEST_BASIC> -7.253462701456542 > <JCHEM_POLAR_SURFACE_AREA> 32.86 > <JCHEM_REFRACTIVITY> 43.7285 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.46e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> indole-3-carboxaldehyde > <JCHEM_VEBER_RULE> 1 > <Cannabis Database ID> CDB005045 > <GENERIC_NAME> Indole-3-carboxaldehyde $$$$