54703120
  -OEChem-05092410582D

 52 54  0     0  0  0  0  0  0999 V2000
    5.4641   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    3.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -0.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -3.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -0.9171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -2.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -3.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -4.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 47  1  0  0  0  0
  2 14  2  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  9  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 17  2  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  3  0  0  0
  9 21  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  2  0  0  0  0
 11 16  1  0  0  0  0
 11 23  2  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 15 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  1  0  0  0  0
 22 43  1  0  0  0  0
 23 26  1  0  0  0  0
 23 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54703120

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
637

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASgmAIyCIAABgCIAqDSCAACAAAkIAAIiAEACMgIJjKANRCCcQAkwAEIuYeLyPCOwAAAAAAQAACAAAAAACAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 3-[(4-butylphenyl)methylidene]-1-hydroxy-4-oxonaphthalene-2-carboxylate

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H24O4/c1-3-5-8-16-11-13-17(14-12-16)15-20-21(24(27)28-4-2)23(26)19-10-7-6-9-18(19)22(20)25/h6-7,9-15,26H,3-5,8H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
GOHHJUPPZZCHLS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
376.16745924

> <PUBCHEM_MOLECULAR_FORMULA>
C24H24O4

> <PUBCHEM_MOLECULAR_WEIGHT>
376.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1=CC=C(C=C1)C=C2C(=C(C3=CC=CC=C3C2=O)O)C(=O)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1=CC=C(C=C1)C=C2C(=C(C3=CC=CC=C3C2=O)O)C(=O)OCC

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.16745924

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
10  11  8
10  22  8
11  23  8
13  19  8
13  20  8
17  19  8
18  20  8
22  25  8
23  26  8
25  26  8
7  17  8
7  18  8
8  15  1

$$$$