69245
  -OEChem-05112401222D

 10 10  0     0  0  0  0  0  0999 V2000
    2.8090   -0.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.7845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -0.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    1.2861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    1.2861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.3581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  3  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69245

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
102

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBiIAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAHgAAAAAACAShkAIwBIAABECYBKhSgAAiCAAkIAAIiAEGCMgMpjKENRqCGSCkwBEIqY6IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
furan-2-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-furancarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
furan-2-carbonitrile

> <PUBCHEM_IUPAC_NAME>
furan-2-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
furan-2-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-furonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H3NO/c6-4-5-2-1-3-7-5/h1-3H

> <PUBCHEM_IUPAC_INCHIKEY>
YXDXXGXWFJCXEB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1

> <PUBCHEM_EXACT_MASS>
93.021463719

> <PUBCHEM_MOLECULAR_FORMULA>
C5H3NO

> <PUBCHEM_MOLECULAR_WEIGHT>
93.08

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=COC(=C1)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=COC(=C1)C#N

> <PUBCHEM_CACTVS_TPSA>
36.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
93.021463719

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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

> <PUBCHEM_BONDANNOTATIONS>
1  4  8
1  6  8
3  4  8
3  5  8
5  6  8

$$$$