7966
  -OEChem-02040815572D

 19 19  0     0  0  0  0  0  0999 V2000
    2.8660    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  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  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
7966

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
46.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
cyclohexanol

> <PUBCHEM_IUPAC_CAS_NAME>
cyclohexanol

> <PUBCHEM_IUPAC_NAME>
cyclohexanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cyclohexanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclohexanol

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2

> <PUBCHEM_CACTVS_XLOGP>
1.3

> <PUBCHEM_EXACT_MASS>
100.088815

> <PUBCHEM_MOLECULAR_FORMULA>
C6H12O

> <PUBCHEM_MOLECULAR_WEIGHT>
100.15888

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)O

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
100.088815

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
46504858

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
DrugBank

> <PUBCHEM_EXT_DATASOURCE_REGID>
DB03703

> <PUBCHEM_SUBSTANCE_COMMENT>
Small Molecule; Experimental

> <PUBCHEM_SUBSTANCE_SYNONYM>
Cyclohexanol
DB03703

> <PUBCHEM_XREF_EXT_ID>
DB03703

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.drugbank.ca/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.drugbank.ca/cgi-bin/getCard.cgi?CARD=DB03703.txt

> <PUBCHEM_CID_ASSOCIATIONS>
7966  1

$$$$