7855
 OpenBabel05082101102D

  7  6  0  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
    2.8660   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6200    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  4  3  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7855

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
54.9

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAAAAAACACBAAAAAAAAAACQBCBCAAAgAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
prop-2-enenitrile

>  <PUBCHEM_IUPAC_CAS_NAME>
2-propenenitrile

>  <PUBCHEM_IUPAC_NAME_MARKUP>
prop-2-enenitrile

>  <PUBCHEM_IUPAC_NAME>
prop-2-enenitrile

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
prop-2-enenitrile

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acrylonitrile

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H3N/c1-2-3-4/h2H,1H2

>  <PUBCHEM_IUPAC_INCHIKEY>
NLHHRLWOUZZQLW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.2

>  <PUBCHEM_EXACT_MASS>
53.026549

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H3N

>  <PUBCHEM_MOLECULAR_WEIGHT>
53.06

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC#N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC#N

>  <PUBCHEM_CACTVS_TPSA>
23.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
53.026549

>  <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

$$$$
