Mrv1652303202019002D          
 
  9  9  0  0  0  0            999 V2000
   11.8800  -11.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8800  -12.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5945  -12.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3090  -12.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3090  -11.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5945  -10.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5945  -10.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0344  -10.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7446  -11.3347    0.0000 C   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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000506

> <DATABASE_NAME>
CDB

> <SMILES>
CCC1=C(C)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3

> <INCHI_KEY>
HYFLWBNQFMXCPA-UHFFFAOYSA-N

> <FORMULA>
C9H12

> <MOLECULAR_WEIGHT>
120.1916

> <EXACT_MASS>
120.093900384

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.856762894870116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethyl-2-methylbenzene

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
3.4446572596666662

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
40.7414

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
o-ethyltoluene

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000506

> <GENERIC_NAME>
2-Ethyl toluene

$$$$