54707938
  -OEChem-05042419192D

 38 39  0     0  0  0  0  0  0999 V2000
    2.0000    2.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  1  0  0  0  0
  3 33  1  0  0  0  0
  4 10  2  0  0  0  0
  5 18  1  0  0  0  0
  5 22  1  0  0  0  0
  6 18  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54707938

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
532

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OAAGAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgIACAAADAbhmCYyCIMABgCIAiHWWACCAAAgJwAIiAGIAsgKJDKBkzCHIAAghgCYmQcYiICOBAAAAACBAAAIAAAAAQIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-[3-[(2,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-1-pyridyl]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-[(2,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-1-pyridinyl]acetic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-[3-[(2,4-dichlorophenyl)methyl]-4-hydroxy-2-oxopyridin-1-yl]acetate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-[3-[(2,4-dichlorophenyl)methyl]-4-hydroxy-2-oxopyridin-1-yl]acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-[3-[(2,4-dichlorophenyl)methyl]-4-oxidanyl-2-oxidanylidene-pyridin-1-yl]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-(2,4-dichlorobenzyl)-4-hydroxy-2-keto-1-pyridyl]acetic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15Cl2NO4/c1-2-23-15(21)9-19-6-5-14(20)12(16(19)22)7-10-3-4-11(17)8-13(10)18/h3-6,8,20H,2,7,9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
AOLWLLVYCTZIKP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
355.0378133

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15Cl2NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
356.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)CN1C=CC(=C(C1=O)CC2=C(C=C(C=C2)Cl)Cl)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)CN1C=CC(=C(C1=O)CC2=C(C=C(C=C2)Cl)Cl)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
355.0378133

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
11  16  8
11  17  8
12  15  8
14  15  8
16  19  8
17  20  8
19  21  8
20  21  8
7  10  8
7  14  8
8  10  8
8  12  8

$$$$