7857
 OpenBabel05082101102D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.5369   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  3  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7857

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
41.2

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBCIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACAAAAAChgAIAAAAAAgAQBAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxyacetonitrile

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxyacetonitrile

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroxyacetonitrile

>  <PUBCHEM_IUPAC_NAME>
2-hydroxyacetonitrile

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-oxidanylethanenitrile

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
glycolonitrile

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H3NO/c3-1-2-4/h4H,2H2

>  <PUBCHEM_IUPAC_INCHIKEY>
LTYRAPJYLUPLCI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.7

>  <PUBCHEM_EXACT_MASS>
57.021464

>  <PUBCHEM_MOLECULAR_FORMULA>
C2H3NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
57.05

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C#N)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C#N)O

>  <PUBCHEM_CACTVS_TPSA>
44

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
57.021464

>  <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

$$$$
