Mrv1652309272007442D          

  8  8  0  0  0  0            999 V2000
    0.5802    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802    0.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947    0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    1.5171    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006115

> <DATABASE_NAME>
bmdb

> <SMILES>
O=CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H

> <INCHI_KEY>
HUMNYLRZRPPJDN-UHFFFAOYSA-N

> <FORMULA>
C7H6O

> <MOLECULAR_WEIGHT>
106.1219

> <EXACT_MASS>
106.041864814

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.01681252528575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzaldehyde

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
1.6857481606666664

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.111326959702501

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
32.641999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzaldehyde

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0006115

> <GENERIC_NAME>
Benzaldehyde

> <SYNONYMS>
Almond artificial essential oil; Artificial Almond Oil; Artificial bitter almond oil; Artificial essential oil of almond; Benzadehyde; Benzaldehyde FFC; Benzanoaldehyde; Benzene carbaldehyde; Benzene carboxaldehyde; Benzene methylal; Benzenecarbonal; Benzenecarboxaldehyde; Benzenemethylal; Benzoate; Benzoic acid; Benzoic acid aldehyde; Benzoic aldehyde; Benzoyl hydride; Benzyaldehyde; Benzylaldehyde; BEZ; Caswell No. 076; Ethereal oil of bitter almonds; FEMA No. 2127; nchembio814-comp15; Oil of bitter almond; Phenylformaldehyde; Phenylmethanal; Phenylmethanal benzenecarboxaldehyde; Synthetic oil of bitter almond

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