Mrv1652303202019012D          

 24 24  0  0  0  0            999 V2000
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000736

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/3C8H10/c1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2/h3*3-6H,1-2H3

> <INCHI_KEY>
MVZVDAGWAAZJPE-UHFFFAOYSA-N

> <FORMULA>
C24H30

> <MOLECULAR_WEIGHT>
318.495

> <EXACT_MASS>
318.23475096

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
13.119517170786267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-xylene; 1,3-xylene; 1,4-xylene

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
3.000088594666667

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
36.1404

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
M-xylene; ortho-xylene; para-xylene

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000736

> <GENERIC_NAME>
Xylene

$$$$