12100
  Mrv1652303202019022D          

 21 21  0  0  0  0            999 V2000
    3.0789    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040    1.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753    0.9424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215    0.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.9553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492    1.0008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377    1.8867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -1.0008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -1.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -1.8867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000526

> <DATABASE_NAME>
CDB

> <SMILES>
[H]C1=C([H])C(=C([H])C(=C1[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]

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

> <INCHI_KEY>
ZLCSFXXPPANWQY-UHFFFAOYSA-N

> <FORMULA>
C9H12

> <MOLECULAR_WEIGHT>
120.1916

> <EXACT_MASS>
120.093900384

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.016534454161802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethyl-3-methylbenzene

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.4446572596666662

> <ALOGPS_LOGS>
-3.32

> <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>
5.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
M-ethyltoluene

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000526

> <GENERIC_NAME>
m-Ethyltoluene

$$$$