LSR
  Mrv0541 02241213532D          

 15 15  0  0  0  0            999 V2000
    2.6083    1.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793    1.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793    1.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649   -0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496   -0.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496   -1.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649   -1.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9641   -1.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785   -1.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785   -0.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9641   -0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5768    0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3514    0.6203    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08127

> <DATABASE_NAME>
drugbank

> <SMILES>
C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-6-12(2)9-10-14-13(3)8-7-11-15(14,4)5/h6,9-10H,7-8,11H2,1-5H3/b10-9+,12-6+

> <INCHI_KEY>
KUEVAPFABUUVHS-AYCKBHPDSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.784746967256524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,3-trimethyl-2-[(1E,3E)-3-methylpenta-1,3-dien-1-yl]cyclohex-1-ene

> <ALOGPS_LOGP>
6.25

> <JCHEM_LOGP>
4.677071711333333

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
71.2295

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08127

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,3,3-trimethyl-2-[(1E,3E)-3-methylpenta-1,3-dien-1-yl]cyclohexene

$$$$