Mrv1533007131513502D          

 27 27  0  0  0  0            999 V2000
    0.0794   -1.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939   -0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351   -0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351    1.8333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1085    1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8230   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8230    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1085   -0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796   -0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1085    0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796   -1.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   -4.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -6.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -6.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -6.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -5.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -3.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -5.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -4.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -3.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  2  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  2  0  0  0  0
 17 13  2  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 15  2  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 25 19  1  0  0  0  0
 25 22  2  0  0  0  0
 26 23  2  0  0  0  0
 26 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 24  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB010397

> <DATABASE_NAME>
foodb

> <SMILES>
CC1=CC=C(C=O)C=C1.CC1=CC(C=O)=CC=C1.CC1=CC=CC=C1C=O

> <INCHI_IDENTIFIER>
InChI=1S/3C8H8O/c1-7-2-4-8(6-9)5-3-7;1-7-3-2-4-8(5-7)6-9;1-7-4-2-3-5-8(7)6-9/h3*2-6H,1H3

> <INCHI_KEY>
KWZQFJOLXNHBNL-UHFFFAOYSA-N

> <FORMULA>
C24H24O3

> <MOLECULAR_WEIGHT>
360.453

> <EXACT_MASS>
360.172544633

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
13.170734432641648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylbenzaldehyde; 3-methylbenzaldehyde; 4-methylbenzaldehyde

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.19916955

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.102027743392551

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
37.68320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylbenzaldehyde; 3-methylbenzaldehyde; P-tolualdehyde

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB010397

> <GENERIC_NAME>
Tolualdehydes (mixed o-, m-, p-)

$$$$