Carane-9,10-dicarbocylic acid
  Mrv2104 06072104282D          

 14 15  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  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  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  2  0  0  0  0  0  0  0  0  0
    0.0387    1.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387    0.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090    1.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  6  0  0  0
  1 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000963

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@]1(C2CCC(CC12)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C10H14O4/c1-10(9(13)14)6-3-2-5(8(11)12)4-7(6)10/h5-7H,2-4H2,1H3,(H,11,12)(H,13,14)/t5?,6?,7?,10-/s2

> <INCHI_KEY>
BJPLLVVMZQZECT-GXOXVINDNA-N

> <FORMULA>
C10H14O4

> <MOLECULAR_WEIGHT>
198.218

> <EXACT_MASS>
198.089208931

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9969394894863397

> <JCHEM_AVERAGE_POLARIZABILITY>
20.101417811700344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7R)-7-methylbicyclo[4.1.0]heptane-3,7-dicarboxylic acid

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.3346589436666663

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.631481243344141

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.901258034755427

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
47.2808

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7R)-7-methylbicyclo[4.1.0]heptane-3,7-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$