69389
  -OEChem-09041500592D

 13 12  0     0  0  0  0  0  0999 V2000
    5.4641   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69389

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
24.8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAIAAAAAAgCAACBCAAAAAAAgAAAIAAAAAAgAEAAAAQAAQAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
3-buten-1-ol

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H8O/c1-2-3-4-5/h2,5H,1,3-4H2

> <PUBCHEM_IUPAC_INCHIKEY>
ZSPTYLOMNJNZNG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
72.057515

> <PUBCHEM_MOLECULAR_FORMULA>
C4H8O

> <PUBCHEM_MOLECULAR_WEIGHT>
72.10572

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCCO

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
72.057515

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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_COORDINATE_TYPE>
1
5
255

$$$$
