21057
  DSViewer          3D                             0

 22 21  0  0  0  0  0  0  0  0999 V2000
    1.3067    1.3495    0.5438 O   0  0  0  0  0  0  0  0  0  1
    4.9627    0.6846   -0.1741 C   0  0  0  0  0  0  0  0  0  2
    3.7437    1.3203    0.5175 C   0  0  0  0  0  0  0  0  0  3
    6.2526    1.2660    0.4296 C   0  0  0  0  0  0  0  0  0  4
    2.4493    0.7388   -0.0775 C   0  0  3  0  0  0  0  0  0  5
    7.4730    0.6353   -0.2643 C   0  0  0  0  0  0  0  0  0  6
    2.4263   -0.7608    0.1290 C   0  0  0  0  0  0  0  0  0  7
    1.3237   -1.4716   -0.0905 C   0  0  0  0  0  0  0  0  0  8
    4.9447   -0.3947   -0.0230 H   0  0  0  0  0  0  0  0  0  9
    4.9301    0.9031   -1.2415 H   0  0  0  0  0  0  0  0  0 10
    3.7801    1.1054    1.5855 H   0  0  0  0  0  0  0  0  0 11
    3.7609    2.3991    0.3627 H   0  0  0  0  0  0  0  0  0 12
    6.2684    2.3458    0.2817 H   0  0  0  0  0  0  0  0  0 13
    6.2865    1.0444    1.4963 H   0  0  0  0  0  0  0  0  0 14
    2.4109    0.9551   -1.1551 H   0  0  0  0  0  0  0  0  0 15
    8.3875    1.0467    0.1629 H   0  0  0  0  0  0  0  0  0 16
    7.4395    0.8565   -1.3312 H   0  0  0  0  0  0  0  0  0 17
    7.4576   -0.4446   -0.1169 H   0  0  0  0  0  0  0  0  0 18
    3.3310   -1.2679    0.4641 H   0  0  0  0  0  0  0  0  0 19
    0.4719    1.0041    0.1429 H   0  0  0  0  0  0  0  0  0 20
    0.4130   -0.9752   -0.4257 H   0  0  0  0  0  0  0  0  0 21
    1.3308   -2.5504    0.0650 H   0  0  0  0  0  0  0  0  0 22
  1  5  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  9  1  0  0  0
  2 10  1  0  0  0
  3  5  1  0  0  0
  3 11  1  0  0  0
  3 12  1  0  0  0
  4  6  1  0  0  0
  4 13  1  0  0  0
  4 14  1  0  0  0
  5  7  1  0  0  0
  5 15  1  0  0  0
  6 16  1  0  0  0
  6 17  1  0  0  0
  6 18  1  0  0  0
  7  8  2  0  0  0
  7 19  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21057

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
59.4

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgCAACBCAAAAAAAgAAAIAAAAAAgAFAIAAQAAQAAEgAAAEAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
hept-1-en-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
1-hepten-3-ol

> <PUBCHEM_IUPAC_NAME>
hept-1-en-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hept-1-en-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hept-1-en-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h4,7-8H,2-3,5-6H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
PZKFYTOLVRCMOA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
114.104

> <PUBCHEM_MOLECULAR_FORMULA>
C7H14O

> <PUBCHEM_MOLECULAR_WEIGHT>
114.185

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(C=C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(C=C)O

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
114.104

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  1  3

$$$$
