6409633
  -OEChem-11232513292D

 14 13  0     0  0  0  0  0  0999 V2000
    5.1350    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6409633

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
106

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAECAAACAyBgAACAAAQAAAoAYAwAAAAAAAAAAAAAAEwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3E)-3-hydroxyiminobutan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3E)-3-hydroxyimino-2-butanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>E</I>)-3-hydroxyiminobutan-2-one

> <PUBCHEM_IUPAC_NAME>
(3E)-3-hydroxyiminobutan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3E)-3-hydroxyiminobutan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3E)-3-hydroximinobutan-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H7NO2/c1-3(5-7)4(2)6/h7H,1-2H3/b5-3+

> <PUBCHEM_IUPAC_INCHIKEY>
FSEUPUDHEBLWJY-HWKANZROSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
101.047678466

> <PUBCHEM_MOLECULAR_FORMULA>
C4H7NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
101.10

> <PUBCHEM_SMILES>
C/C(=N\O)/C(=O)C

> <PUBCHEM_CONNECTIVITY_SMILES>
CC(=NO)C(=O)C

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
101.047678466

> <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>
1

> <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

$$$$
