1647
  -OEChem-05082417472D

 11 10  0     0  0  0  0  0  0999 V2000
    5.4641   -0.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.6649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.6649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  3  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1647

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
49.2

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAQAAAACADBAAQAAABAAAAQBAAAAAAAAAAAAAAAAIAAAAAAgAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-aminopropanenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
3-aminopropanenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-aminopropanenitrile

> <PUBCHEM_IUPAC_NAME>
3-aminopropanenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-azanylpropanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-aminopropionitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2

> <PUBCHEM_IUPAC_INCHIKEY>
AGSPXMVUFBBBMO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1

> <PUBCHEM_EXACT_MASS>
70.053098200

> <PUBCHEM_MOLECULAR_FORMULA>
C3H6N2

> <PUBCHEM_MOLECULAR_WEIGHT>
70.09

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CN)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CN)C#N

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
70.053098200

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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

$$$$