9587136
  -OEChem-06191314122D

 29 29  0     0  0  0  0  0  0999 V2000
    2.8660   -2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    0.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    1.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -4.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -3.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 29  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9587136

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
277

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAECAAADAyBmAIyBoAQBACoA6ByAAACCAAkIAAIiAE2iMgNJjKENRqAMSIkwBEKqYeKzLDOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E)-1-(3,4-dimethoxyphenyl)-2-hydroxyimino-propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2E)-1-(3,4-dimethoxyphenyl)-2-hydroxyimino-1-propanone

> <PUBCHEM_IUPAC_NAME>
(2E)-1-(3,4-dimethoxyphenyl)-2-hydroxyiminopropan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E)-1-(3,4-dimethoxyphenyl)-2-hydroxyimino-propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E)-1-(3,4-dimethoxyphenyl)-2-hydroximino-propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H13NO4/c1-7(12-14)11(13)8-4-5-9(15-2)10(6-8)16-3/h4-6,14H,1-3H3/b12-7+

> <PUBCHEM_IUPAC_INCHIKEY>
XWEFRSPTSHWIFV-KPKJPENVSA-N

> <PUBCHEM_XLOGP3>
2.2

> <PUBCHEM_EXACT_MASS>
223.084458

> <PUBCHEM_MOLECULAR_FORMULA>
C11H13NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
223.22522

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=NO)C(=O)C1=CC(=C(C=C1)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=N\O)/C(=O)C1=CC(=C(C=C1)OC)OC

> <PUBCHEM_CACTVS_TPSA>
68.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
223.084458

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
6  10  8
6  8  8
7  8  8
7  9  8
9  11  8

$$$$