6406
  -OEChem-05231321102D

 13 12  0     0  0  0  0  0  0999 V2000
    4.5981    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -1.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  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
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6406

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
87

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACAAADESBgAACAAAAAgAQBAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-2-methyl-propanenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-2-methylpropanenitrile

> <PUBCHEM_IUPAC_NAME>
2-hydroxy-2-methylpropanenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-2-oxidanyl-propanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-2-methyl-propionitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
MWFMGBPGAXYFAR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
85.052764

> <PUBCHEM_MOLECULAR_FORMULA>
C4H7NO

> <PUBCHEM_MOLECULAR_WEIGHT>
85.10448

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C#N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C#N)O

> <PUBCHEM_CACTVS_TPSA>
44

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
85.052764

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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

$$$$