Mrv2104 01142314462D          

 15 15  0  0  0  0            999 V2000
    5.9638   -3.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7923   -2.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7483   -3.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3506   -3.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662   -3.6303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8987   -4.1152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2312   -3.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4861   -2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111   -2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467   -3.8852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -4.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1843   -5.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1843   -6.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -6.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132   -6.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  6  0  0  0
  6  5  1  0  0  0  0
  9  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6 11  1  1  0  0  0
  8  7  1  0  0  0  0
 10  7  2  0  0  0  0
  9  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003043

> <DATABASE_NAME>
phytohub

> <SMILES>
CC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/s2

> <INCHI_KEY>
ZNJFBWYDHIGLCU-AVDNRZGUNA-N

> <FORMULA>
C12H18O3

> <MOLECULAR_WEIGHT>
210.273

> <EXACT_MASS>
210.12559444

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9315682648466005e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
23.187673398164378

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]acetic acid

> <JCHEM_LOGP>
2.4143108776666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.714081549780867

> <JCHEM_PKA_STRONGEST_BASIC>
-7.422383986266191

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
58.5565

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
jasmonic acid

> <JCHEM_VEBER_RULE>
0

$$$$