7413
  -OEChem-12090815032D

 21 21  0     0  0  0  0  0  0999 V2000
    3.7321    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879    0.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879   -2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
7413

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
104

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADQCAgAAACAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
cyclohexanecarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
cyclohexanecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
cyclohexanecarboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cyclohexanecarboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclohexanecarboxylic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)/f/h8H

> <PUBCHEM_CACTVS_XLOGP>
1.8

> <PUBCHEM_EXACT_MASS>
128.08373

> <PUBCHEM_MOLECULAR_FORMULA>
C7H12O2

> <PUBCHEM_MOLECULAR_WEIGHT>
128.16898

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
128.08373

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_SUBSTANCE_ID>
67359

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
DTP/NCI

> <PUBCHEM_EXT_DATASOURCE_REGID>
452

> <PUBCHEM_SUBSTANCE_COMMENT>
DTP/NCI from molfile.  Release-June 2007.
Structure Evaluation:Consistent with Molecular Formula.
Deposition record created from database webdb on host dtpiv1.ncifcrf.gov on Feb 22, 2008

> <PUBCHEM_SUBSTANCE_SYNONYM>
98-89-5
Benzoic acid, hexahydro-
Cyclohexanecarboxylic acid
Cyclohexanoic acid
Cyclohexylcarboxylic acid
Hexahydrobenzoic acid
NSC452

> <PUBCHEM_GENERIC_REGISTRY_NAME>
98-89-5

> <PUBCHEM_XREF_EXT_ID>
452

> <PUBCHEM_EXT_DATASOURCE_URL>
http://dtp.nci.nih.gov/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://dtp.nci.nih.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=452

> <PUBCHEM_CID_ASSOCIATIONS>
7413  1

$$$$