104775
  -OEChem-04272400372D

 13 12  0     0  0  0  0  0  0999 V2000
    2.0000    0.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 O   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
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    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
    4.1996   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
104775

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
44

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAACCAAAAAAIAACQCAAAAAAAAAAAAAEAAAAAABAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
butanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
butanoate

> <PUBCHEM_IUPAC_NAME>
butanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
butyrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
FERIUCNNQQJTOY-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3>
1.4

> <PUBCHEM_EXACT_MASS>
87.044604462

> <PUBCHEM_MOLECULAR_FORMULA>
C4H7O2-

> <PUBCHEM_MOLECULAR_WEIGHT>
87.10

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
40.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
87.044604462

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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

$$$$