54724363
  -OEChem-04262408312D

 46 48  0     0  0  0  0  0  0999 V2000
    8.0133   -1.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0133    2.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2812   -1.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2964   -0.7408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472    0.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8793    0.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8793   -0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0133    1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0133   -0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2812    1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2964    1.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7733    1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7733   -0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268    1.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545    2.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536    0.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2812   -0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696    2.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6688    1.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793    0.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -0.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4152   -2.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4152   -3.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2812    2.0528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7661    2.0874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7661   -1.2218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3530    3.0212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    0.2578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314    2.0198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420    1.5075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7576    3.3025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703    0.5391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2151    1.2657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2151   -0.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5826    3.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    3.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    2.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5502   -1.8772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2032   -1.4846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046   -2.1748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7952   -3.0672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4152   -3.6872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352   -3.0672    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>
54724363

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3E)-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-QGOAFFKASA-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

$$$$