54693277
  -OEChem-05132405262D

 50 52  0     0  0  0  0  0  0999 V2000
    2.0000    3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    6.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1962   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -6.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -5.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 27  1  0  0  0  0
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  4 44  1  0  0  0  0
  5 20  1  0  0  0  0
  5 28  1  0  0  0  0
  6 22  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
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  8  9  1  0  0  0  0
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 21 40  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
54693277

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
638

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAGAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAAABQAAAHgIACAAADAbBmCYyBoMABgCIAiFWUACCCAAgJwAIiAEOisgNJjKFsxuEMCIkxhGKuQeY2LKOJAABAACBQABIAAIAAQKAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(2,4-dichlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-pyridin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(2,4-dichlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-pyridinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(2,4-dichlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxypyridin-2-one

> <PUBCHEM_IUPAC_NAME>
3-[(2,4-dichlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxypyridin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(2,4-dichlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxidanyl-pyridin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2,4-dichlorobenzyl)-1-homoveratryl-4-hydroxy-2-pyridone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21Cl2NO4/c1-28-20-6-3-14(11-21(20)29-2)7-9-25-10-8-19(26)17(22(25)27)12-15-4-5-16(23)13-18(15)24/h3-6,8,10-11,13,26H,7,9,12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
GIEKIADPXASALH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
433.0847635

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21Cl2NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
434.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)CCN2C=CC(=C(C2=O)CC3=C(C=C(C=C3)Cl)Cl)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)CCN2C=CC(=C(C2=O)CC3=C(C=C(C=C3)Cl)Cl)O)OC

> <PUBCHEM_CACTVS_TPSA>
59

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
433.0847635

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
10  11  8
10  15  8
12  18  8
12  19  8
14  17  8
15  17  8
16  23  8
16  24  8
18  20  8
19  21  8
20  22  8
21  22  8
23  25  8
24  26  8
25  27  8
26  27  8
7  11  8
7  14  8

$$$$