3-Caren-9,10-dicarboxylic 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  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
   -0.5530    1.8973    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  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000968

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C10H12O4/c1-5-2-3-6-7(4-5)10(6,8(11)12)9(13)14/h2,6-7H,3-4H2,1H3,(H,11,12)(H,13,14)/t6-,7+/s2

> <INCHI_KEY>
XADPDVMQMMJJHT-JHPDDGAFNA-N

> <FORMULA>
C10H12O4

> <MOLECULAR_WEIGHT>
196.202

> <EXACT_MASS>
196.073558866

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8201160919873818

> <JCHEM_AVERAGE_POLARIZABILITY>
19.11192178658193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.1850466443333338

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.642054339069441

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4978527349609934

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
48.15670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$