53452934
  -OEChem-04192420072D

 43 45  0     1  0  0  0  0  0999 V2000
    2.8660   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  3  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   -1.2500    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
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    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
    6.3580   -1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7500    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
    2.0000   -3.2500    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
    2.0000   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509   -2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 23  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  3  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 25  1  0  0  0  0
 23 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 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53452934

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
568

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAGgAAAAAADQSgmAIyCIAABACIAqDSCAACAAAkAAAIiAEAAMgIIDaIFRCCIQAk4AAIiYeLyPCOwAAAAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 1,4-dioxo-3-(p-tolylmethylene)tetralin-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(4-methylphenyl)methylidene]-1,4-dioxo-2-naphthalenecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 3-[(4-methylphenyl)methylidene]-1,4-dioxonaphthalene-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 3-[(4-methylphenyl)methylidene]-1,4-dioxonaphthalene-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 3-[(4-methylphenyl)methylidene]-1,4-bis(oxidanylidene)naphthalene-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,4-diketo-3-(4-methylbenzylidene)tetralin-2-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18O4/c1-3-25-21(24)18-17(12-14-10-8-13(2)9-11-14)19(22)15-6-4-5-7-16(15)20(18)23/h4-12,18H,3H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
QXOZWGVDDHWXTC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
334.12050905

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18O4

> <PUBCHEM_MOLECULAR_WEIGHT>
334.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1C(=CC2=CC=C(C=C2)C)C(=O)C3=CC=CC=C3C1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1C(=CC2=CC=C(C=C2)C)C(=O)C3=CC=CC=C3C1=O

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.12050905

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
13  16  8
14  17  8
15  18  8
15  19  8
16  17  8
18  21  8
19  22  8
20  21  8
20  22  8
5  12  3
6  11  1
7  13  8
7  9  8
9  14  8

$$$$