6342
  -OEChem-11232513112D

  6  5  0     0  0  0  0  0  0999 V2000
    3.7321    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6342

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
29.3

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAAAAAAAACBAAACAAAAAAAQBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
acetonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
acetonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
acetonitrile

> <PUBCHEM_IUPAC_NAME>
acetonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H3N/c1-2-3/h1H3

> <PUBCHEM_IUPAC_INCHIKEY>
WEVYAHXRMPXWCK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
41.026549100

> <PUBCHEM_MOLECULAR_FORMULA>
C2H3N

> <PUBCHEM_MOLECULAR_WEIGHT>
41.05

> <PUBCHEM_SMILES>
CC#N

> <PUBCHEM_CONNECTIVITY_SMILES>
CC#N

> <PUBCHEM_CACTVS_TPSA>
23.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
41.026549100

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
3

> <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

$$$$
