5324279
  -OEChem-02070814242D

  9  8  0     0  0  0  0  0  0999 V2000
    4.5981    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  2  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
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5324279

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
25.2

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAECAAAAADBAAQCAAAQAAAgABAhAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
acetaldehyde oxime

> <PUBCHEM_IUPAC_CAS_NAME>
acetaldehyde oxime

> <PUBCHEM_IUPAC_NAME>
(NE)-N-ethylidenehydroxylamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(NE)-N-ethylidenehydroxylamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetaldoxime

> <PUBCHEM_NIST_INCHI>
InChI=1/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+

> <PUBCHEM_CACTVS_XLOGP>
0.6

> <PUBCHEM_EXACT_MASS>
59.037114

> <PUBCHEM_MOLECULAR_FORMULA>
C2H5NO

> <PUBCHEM_MOLECULAR_WEIGHT>
59.0672

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=NO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C\C=N\O

> <PUBCHEM_CACTVS_TPSA>
32.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
59.037114

> <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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_SUBSTANCE_ID>
589835

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
NMRShiftDB

> <PUBCHEM_EXT_DATASOURCE_REGID>
10017039

> <PUBCHEM_SUBSTANCE_SYNONYM>
(1E)-acetaldehyde oxime
InChI=1/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2
acetaldehyde, oxime, (1E)-

> <PUBCHEM_XREF_EXT_ID>
10017039

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.nmrshiftdb.org

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.nmrshiftdb.org/portal/js_pane/P-Results/nmrshiftdbaction/showDetailsFromHome/molNumber/10017039

> <PUBCHEM_CID_ASSOCIATIONS>
5324279  1

$$$$