54708266
  -OEChem-05122414122D

 46 48  0     0  0  0  0  0  0999 V2000
    4.5981   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -2.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    0.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509   -2.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -0.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -1.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 41  1  0  0  0  0
  2  9  2  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 19  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 22  1  0  0  0  0
 13 28  1  0  0  0  0
 14 23  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  2  0  0  0  0
 17 31  1  0  0  0  0
 18 24  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54708266

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
608

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASgmAIyCIAABgCIAqDSCAACAAAkIAAIiAEACMgIJjKANRCCcQAkwAEIuYeLyPCOwAAAAAAQAACAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (3Z)-3-[(4-ethylphenyl)methylene]-1-hydroxy-4-oxo-naphthalene-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(3Z)-3-[(4-ethylphenyl)methylidene]-1-hydroxy-4-oxo-2-naphthalenecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl (3<I>Z</I>)-3-[(4-ethylphenyl)methylidene]-1-hydroxy-4-oxonaphthalene-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl (3Z)-3-[(4-ethylphenyl)methylidene]-1-hydroxy-4-oxonaphthalene-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (3Z)-3-[(4-ethylphenyl)methylidene]-1-oxidanyl-4-oxidanylidene-naphthalene-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3Z)-3-(4-ethylbenzylidene)-1-hydroxy-4-keto-naphthalene-2-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20O4/c1-3-14-9-11-15(12-10-14)13-18-19(22(25)26-4-2)21(24)17-8-6-5-7-16(17)20(18)23/h5-13,24H,3-4H2,1-2H3/b18-13-

> <PUBCHEM_IUPAC_INCHIKEY>
DWQTYVITKCUDOM-AQTBWJFISA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
348.13615911

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20O4

> <PUBCHEM_MOLECULAR_WEIGHT>
348.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=C(C=C1)C=C2C(=C(C3=CC=CC=C3C2=O)O)C(=O)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=C(C=C1)/C=C\2/C(=C(C3=CC=CC=C3C2=O)O)C(=O)OCC

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.13615911

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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

> <PUBCHEM_BONDANNOTATIONS>
12  16  8
12  17  8
13  22  8
14  23  8
15  20  8
15  21  8
16  20  8
17  21  8
22  23  8
6  13  8
6  7  8
7  14  8

$$$$