13567
  -OEChem-04262422082D

 17 16  0     0  0  0  0  0  0999 V2000
    3.7320    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.8660    0.2500    0.0000 N   0  3  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
    6.3301    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
    7.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.2249    0.0000 H   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
    7.5062    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
13567

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
68.2

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAEAAAACACggAICAAAAQAABAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
butyl nitrate

> <PUBCHEM_IUPAC_CAS_NAME>
nitric acid butyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
butyl nitrate

> <PUBCHEM_IUPAC_NAME>
butyl nitrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
butyl nitrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
nitric acid butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H9NO3/c1-2-3-4-8-5(6)7/h2-4H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
QQHZPQUHCAKSOL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.1

> <PUBCHEM_EXACT_MASS>
119.058243149

> <PUBCHEM_MOLECULAR_FORMULA>
C4H9NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
119.12

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCO[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCO[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
55

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
119.058243149

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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

$$$$