28660
  -OEChem-05132419582D

  9  8  0     0  0  0  0  0  0999 V2000
    4.5981    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  3  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28660

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
98.6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBCMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAAAAABgAICCAAABAAYBACQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl cyanoformate

> <PUBCHEM_IUPAC_CAS_NAME>
cyanoformic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl cyanoformate

> <PUBCHEM_IUPAC_NAME>
methyl cyanoformate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl cyanomethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyanoformic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H3NO2/c1-6-3(5)2-4/h1H3

> <PUBCHEM_IUPAC_INCHIKEY>
OBWFJXLKRAFEDI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
85.016378338

> <PUBCHEM_MOLECULAR_FORMULA>
C3H3NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
85.06

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C#N

> <PUBCHEM_CACTVS_TPSA>
50.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
85.016378338

> <PUBCHEM_TOTAL_CHARGE>
0

> <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

$$$$