7269
  Mrv1652303202019012D          

 24 24  0  0  0  0            999 V2000
    3.0790    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.6683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -0.6683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    1.2680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    1.0808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    0.3821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522   -1.2680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637   -0.3821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 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
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB029672

> <DATABASE_NAME>
foodb

> <SMILES>
[H]C1=C(C(=C([H])C(=C1C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3

> <INCHI_KEY>
SQNZJJAZBFDUTD-UHFFFAOYSA-N

> <FORMULA>
C10H14

> <MOLECULAR_WEIGHT>
134.222

> <EXACT_MASS>
134.109550451

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.154821923594206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4,5-tetramethylbenzene

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
4.026931373333333

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
46.2228

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
durene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB029672

> <GENERIC_NAME>
1,2,4,5-tetramethylbenzene

$$$$