12231
  -OEChem-04232413462D

  7  6  0     0  0  0  0  0  0999 V2000
    2.8660   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 N   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
    2.3100    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12231

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
20

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQACMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEgAEAAAAAAAAAAICAAAAQAABAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl nitrite

> <PUBCHEM_IUPAC_CAS_NAME>
nitrous acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl nitrite

> <PUBCHEM_IUPAC_NAME>
methyl nitrite

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl nitrite

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
nitrous acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/CH3NO2/c1-4-2-3/h1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BLLFVUPNHCTMSV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
61.016378338

> <PUBCHEM_MOLECULAR_FORMULA>
CH3NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
61.040

> <PUBCHEM_OPENEYE_CAN_SMILES>
CON=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CON=O

> <PUBCHEM_CACTVS_TPSA>
38.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
61.016378338

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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

$$$$