7854
  -OEChem-04172421222D

  9  8  0     0  0  0  0  0  0999 V2000
    4.5981    0.5000    0.0000 N   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
    2.0000   -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
    2.4675   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7854

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
38.5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAAAAAACACBAAACAAAAAAAQBAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
propanenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
propanenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
propanenitrile

> <PUBCHEM_IUPAC_NAME>
propanenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
propanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
propionitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
FVSKHRXBFJPNKK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.2

> <PUBCHEM_EXACT_MASS>
55.042199164

> <PUBCHEM_MOLECULAR_FORMULA>
C3H5N

> <PUBCHEM_MOLECULAR_WEIGHT>
55.08

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC#N

> <PUBCHEM_CACTVS_TPSA>
23.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
55.042199164

> <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

$$$$