54703730
  -OEChem-05092420592D

 49 51  0     0  0  0  0  0  0999 V2000
    4.5981   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 O   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
    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
    3.7320   -2.0000    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   -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
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0000    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
    2.0000    2.0000    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
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -2.5347    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
    7.2641   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509   -3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -0.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -2.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    5.0000    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
    1.7880   -3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 44  1  0  0  0  0
  2 10  2  0  0  0  0
  3 22  1  0  0  0  0
  3 26  1  0  0  0  0
  4 22  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  2  3  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  2  0  0  0  0
  7 12  1  0  0  0  0
  7 21  2  0  0  0  0
  8 12  2  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 30  1  0  0  0  0
 15 25  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 23  1  0  0  0  0
 20 37  1  0  0  0  0
 21 24  1  0  0  0  0
 21 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54703730

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
622

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASgmAIyCIAABgCIAqDSCAACAAAkIAAIiAEACMgIJjKANRCCcQAkwAEIuYeLyPCOwAAAAAAQAACAAAAAACAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 1-hydroxy-4-oxo-3-[(4-propylphenyl)methylidene]naphthalene-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 1-hydroxy-4-oxo-3-[(4-propylphenyl)methylidene]naphthalene-2-carboxylate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22O4/c1-3-7-15-10-12-16(13-11-15)14-19-20(23(26)27-4-2)22(25)18-9-6-5-8-17(18)21(19)24/h5-6,8-14,25H,3-4,7H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
MSZUIUNYYOLBDH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
362.15180918

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22O4

> <PUBCHEM_MOLECULAR_WEIGHT>
362.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=CC=C(C=C1)C=C2C(=C(C3=CC=CC=C3C2=O)O)C(=O)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=CC=C(C=C1)C=C2C(=C(C3=CC=CC=C3C2=O)O)C(=O)OCC

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.15180918

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <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
13  18  8
13  19  8
16  18  8
17  19  8
20  23  8
21  24  8
23  24  8
5  14  1
6  20  8
6  7  8
7  21  8

$$$$