54725348
  -OEChem-04262414242D

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    4.6660    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9221   -3.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1301   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8901   -0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0460   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2860   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3319   -0.9171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 55  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
54725348

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
854

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMECAAAAAACBUAAAHgAACAAADQyBmAQywIMAAgCIAiVSUACCAAAhIgAIiAEIbMgIJjLAkZGEcAhmxgHI2QeYy+COwAAAAAACAACAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(4-ethylphenyl)-(4-hydroxy-1-methyl-2-oxo-3-quinolyl)methyl]-4-hydroxy-1-methyl-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(4-ethylphenyl)-(4-hydroxy-1-methyl-2-oxo-3-quinolinyl)methyl]-4-hydroxy-1-methyl-2-quinolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(4-ethylphenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-4-hydroxy-1-methylquinolin-2-one

> <PUBCHEM_IUPAC_NAME>
3-[(4-ethylphenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-4-hydroxy-1-methylquinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(4-ethylphenyl)-(1-methyl-4-oxidanyl-2-oxidanylidene-quinolin-3-yl)methyl]-1-methyl-4-oxidanyl-quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(4-ethylphenyl)-(4-hydroxy-2-keto-1-methyl-3-quinolyl)methyl]-4-hydroxy-1-methyl-carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H26N2O4/c1-4-17-13-15-18(16-14-17)23(24-26(32)19-9-5-7-11-21(19)30(2)28(24)34)25-27(33)20-10-6-8-12-22(20)31(3)29(25)35/h5-16,23,32-33H,4H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
OEPOGFIQTLDVCH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
466.18925731

> <PUBCHEM_MOLECULAR_FORMULA>
C29H26N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
466.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=C(C=C1)C(C2=C(C3=CC=CC=C3N(C2=O)C)O)C4=C(C5=CC=CC=C5N(C4=O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=C(C=C1)C(C2=C(C3=CC=CC=C3N(C2=O)C)O)C4=C(C5=CC=CC=C5N(C4=O)C)O

> <PUBCHEM_CACTVS_TPSA>
81.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
466.18925731

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
10  19  8
10  20  8
11  15  8
12  16  8
15  17  8
15  24  8
16  18  8
16  25  8
17  28  8
18  29  8
19  22  8
20  23  8
21  22  8
21  23  8
24  31  8
25  32  8
28  33  8
29  34  8
31  33  8
32  34  8
5  13  8
5  17  8
6  14  8
6  18  8
8  11  8
8  13  8
9  12  8
9  14  8

$$$$