14055
  -OEChem-04252404072D

  5  4  0     0  0  0  0  0  0999 V2000
    2.0000   -0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9050    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  3  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14055

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
84.3

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAAAAAACACBAAAAAAAAAABQHAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
prop-2-ynenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-propynenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
prop-2-ynenitrile

> <PUBCHEM_IUPAC_NAME>
prop-2-ynenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
prop-2-ynenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
propiolonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3HN/c1-2-3-4/h1H

> <PUBCHEM_IUPAC_INCHIKEY>
LNDJVIYUJOJFSO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
51.010899036

> <PUBCHEM_MOLECULAR_FORMULA>
C3HN

> <PUBCHEM_MOLECULAR_WEIGHT>
51.05

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CC#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CC#N

> <PUBCHEM_CACTVS_TPSA>
23.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
51.010899036

> <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

$$$$