5281166
  -OEChem-09190815322D

 33 33  0     1  0  0  0  0  0999 V2000
    7.6751   -1.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607   -1.6759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197   -2.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060   -1.6248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9150   -1.0370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4150   -2.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4150   -2.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7240   -1.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550   -1.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9150   -0.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7811    0.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -1.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7811    1.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9150    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9150    2.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676   -2.0632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4674   -0.7555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4798   -3.1924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8086   -2.7047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0215   -2.7047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3502   -3.1924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4460   -0.7683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6664   -0.9340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7030    0.5456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3044   -0.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3180    0.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3180    1.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7030    1.3804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3044    2.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2950    2.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9150    3.5830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5350    2.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 12  1  0  0  0  0
  2 30  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  6  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  1  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5281166

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
268

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQSAgAACCAAAAgCIAKDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIzqCugAAAAAAAAAAAAAAAAAAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(1R,2R)-3-keto-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid

> <PUBCHEM_NIST_INCHI>
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-/m1/s1/f/h14H

> <PUBCHEM_CACTVS_XLOGP>
1.8

> <PUBCHEM_EXACT_MASS>
210.125594

> <PUBCHEM_MOLECULAR_FORMULA>
C12H18O3

> <PUBCHEM_MOLECULAR_WEIGHT>
210.26952

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC1C(CCC1=O)CC(=O)O

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

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.125594

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_SUBSTANCE_ID>
682572

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
006894388

> <PUBCHEM_SUBSTANCE_SYNONYM>
3-Oxo-2-(2-pentenyl)cyclopentaneacetic acid
6894-38-8
Cyclopentaneacetic acid, 3-oxo-2-(2Z)-2-pentenyl-, (1R,2R)-
Jasmonic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
6894-38-8

> <PUBCHEM_XREF_EXT_ID>
006894388

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=006894388

> <PUBCHEM_CID_ASSOCIATIONS>
5281166  1

> <PUBCHEM_BONDANNOTATIONS>
4  9  6
5  10  5

$$$$