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Showing structure for #
Mrv1652309042000192D 12 13 0 0 0 0 999 V2000 9997.0764 9999.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.8215 9998.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.3735 9998.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.1805 9998.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.295810000.3109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9997.8834 9999.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.4354 9998.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.1891 9999.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.102810000.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.9036 9998.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.6180 9999.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.3324 9998.9064 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 1 0 0 0 0 11 12 2 0 0 0 0 M END > <DATABASE_ID> YMDB00354 > <DATABASE_NAME> YMDB > <SMILES> O=CCC1=CNC2=C1C=CC=C2 > <INCHI_IDENTIFIER> InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2 > <INCHI_KEY> WHOOUMGHGSPMGR-UHFFFAOYSA-N > <FORMULA> C10H9NO > <MOLECULAR_WEIGHT> 159.1846 > <EXACT_MASS> 159.068413915 > <JCHEM_ACCEPTOR_COUNT> 1 > <JCHEM_ATOM_COUNT> 21 > <JCHEM_AVERAGE_POLARIZABILITY> 16.871541819986895 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-(1H-indol-3-yl)acetaldehyde > <ALOGPS_LOGP> 2.32 > <JCHEM_LOGP> 1.5511398459999997 > <ALOGPS_LOGS> -2.20 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 17.36531159224378 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.729744726395769 > <JCHEM_PKA_STRONGEST_BASIC> -7.051475135375678 > <JCHEM_POLAR_SURFACE_AREA> 32.86 > <JCHEM_REFRACTIVITY> 47.5267 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.01e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> indole-3-acetaldehyde > <JCHEM_VEBER_RULE> 1 $$$$
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Structure for #<Compound:0xb081ee48>