5281167
  -OEChem-01170814462D

 19 18  0     0  0  0  0  0  0999 V2000
    2.5369   -0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    0.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    1.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 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>
5281167

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
48.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAAAgCAACBCAAAAAAAgAAAICAAAAAgAEAAAAQAAQAAAQAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-hex-3-en-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-hex-3-en-1-ol

> <PUBCHEM_IUPAC_NAME>
(Z)-hex-3-en-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-hex-3-en-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-hex-3-en-1-ol

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-

> <PUBCHEM_CACTVS_XLOGP>
1.5

> <PUBCHEM_EXACT_MASS>
100.088815

> <PUBCHEM_MOLECULAR_FORMULA>
C6H12O

> <PUBCHEM_MOLECULAR_WEIGHT>
100.15888

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC\C=C/CCO

> <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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_SUBSTANCE_ID>
156916

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000928961

> <PUBCHEM_SUBSTANCE_SYNONYM>
(Z)-3-HEXENOL
(Z)-Hex-3-en-1-ol
3-Hexen-1-ol
3-Hexen-1-ol, (3Z)-
3-Hexen-1-ol, (Z)-
3-Hexen-1-ol, cis-
3-Hexenol
4-01-00-02141 (Beilstein Handbook Reference)
928-96-1
95123-47-0
AI3-34793
BRN 1719712
Blatteralkohol
EINECS 213-192-8
FEMA No. 2563
Leaf alcohol
NSC 74451
Z-3-Hexenol
beta-gamma-Hexenol
cis-3-Hexenol
cis-3-Hexenol (natural)
cis-Hex-3-en-1-ol

> <PUBCHEM_GENERIC_REGISTRY_NAME>
928-96-1
95123-47-0

> <PUBCHEM_XREF_EXT_ID>
000928961

> <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=000928961

> <PUBCHEM_CID_ASSOCIATIONS>
5281167  1

$$$$