Mrv2104 03132311172D          

 13 13  0  0  0  0            999 V2000
   20.4472  -15.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0186  -15.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1485  -11.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0127  -13.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4415  -13.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0098  -12.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4387  -12.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7314  -14.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7285  -13.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7229  -12.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7200  -11.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0043  -11.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4327  -11.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002634

> <DATABASE_NAME>
phytohub

> <SMILES>
COC(=O)C1=CCC(CC1)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1/C11H16O2/c1-8(2)9-4-6-10(7-5-9)11(12)13-3/h6,9H,1,4-5,7H2,2-3H3

> <INCHI_KEY>
JMMLJZJUVKEVCK-UHFFFAOYNA-N

> <FORMULA>
C11H16O2

> <MOLECULAR_WEIGHT>
180.247

> <EXACT_MASS>
180.115029755

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.83685096312436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylate

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
2.79073264

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.844979338240392

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
52.96660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylate

> <JCHEM_VEBER_RULE>
1

$$$$