3-Caren-10-ol-9-carboxylic acid
  Mrv2104 06072104282D          

 13 14  0  0  0  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1440    0.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573    0.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748   -0.1505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521    2.6651    0.0000 O   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  1  0  0  0
  5  8  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000969

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1=CC[C@@H]2[C@H](C1)C2(CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C10H14O3/c1-6-2-3-7-8(4-6)10(7,5-11)9(12)13/h2,7-8,11H,3-5H2,1H3,(H,12,13)/t7-,8+,10?/s2

> <INCHI_KEY>
GOWUAPWJOOLHSA-QRZJFXGINA-N

> <FORMULA>
C10H14O3

> <MOLECULAR_WEIGHT>
182.219

> <EXACT_MASS>
182.094294311

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9974030434227289

> <JCHEM_AVERAGE_POLARIZABILITY>
19.207356378230127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,6R)-7-(hydroxymethyl)-3-methylbicyclo[4.1.0]hept-3-ene-7-carboxylic acid

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
0.7125828886666673

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.121017261930017

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.415595244770509

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8613416177507114

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
48.214200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,6R)-7-(hydroxymethyl)-3-methylbicyclo[4.1.0]hept-3-ene-7-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$