54725345
  -OEChem-04262414202D

 58 62  0     0  0  0  0  0  0999 V2000
    4.6660    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8741   -2.9397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9221   -2.9397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8901   -0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8901   -2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7962   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7962   -2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8829    0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8829   -3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3319   -0.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3319   -2.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 54  1  0  0  0  0
  2 12  1  0  0  0  0
  2 55  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  0  0  0  0
  5 23  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 35  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 19  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  2  0  0  0  0
 16 18  1  0  0  0  0
 16 22  2  0  0  0  0
 17 25  2  0  0  0  0
 18 26  2  0  0  0  0
 19 27  1  0  0  0  0
 19 36  1  0  0  0  0
 20 28  2  0  0  0  0
 20 37  1  0  0  0  0
 21 30  1  0  0  0  0
 21 38  1  0  0  0  0
 22 31  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 32  1  0  0  0  0
 25 46  1  0  0  0  0
 26 33  1  0  0  0  0
 26 47  1  0  0  0  0
 27 29  2  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
 29 34  1  0  0  0  0
 30 32  2  0  0  0  0
 30 50  1  0  0  0  0
 31 33  2  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
 33 53  1  0  0  0  0
 34 56  1  0  0  0  0
 34 57  1  0  0  0  0
 34 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54725345

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
838

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMECAAAAAACBUAAAHgAACAAADQyBmAQywIMAAgCIAiVSUACCAAAhIgAIiAEIbMgIJjLAkZGEcAhmxgHI2QeYy+COwAAAAAACAACAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H24N2O4/c1-16-12-14-17(15-13-16)22(23-25(31)18-8-4-6-10-20(18)29(2)27(23)33)24-26(32)19-9-5-7-11-21(19)30(3)28(24)34/h4-15,22,31-32H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
GWHCQOGVYFECLR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
452.17360725

> <PUBCHEM_MOLECULAR_FORMULA>
C28H24N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
452.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=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>
CC1=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>
452.17360725

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  21  8
16  18  8
16  22  8
17  25  8
18  26  8
19  27  8
20  28  8
21  30  8
22  31  8
25  32  8
26  33  8
27  29  8
28  29  8
30  32  8
31  33  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

$$$$