54710829
  -OEChem-04192418272D

 45 48  0     0  0  0  0  0  0999 V2000
    4.6660    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.7379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.9279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 40  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 19  1  0  0  0  0
 11 29  1  0  0  0  0
 12 20  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 26  2  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54710829

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
540

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgAACAAADAyBmAQywIMAAgCIAiVSUACCAAAhIgAIiAEIbMgIJjLAkZGEcAhmxgHI2QeYyOCOwAAAAAACAACAAAAAAAQAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-1-methyl-3-[(4-phenylphenyl)methyl]-2-quinolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-1-methyl-3-[(4-phenylphenyl)methyl]quinolin-2-one

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-1-methyl-3-[(4-phenylphenyl)methyl]quinolin-2-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-1-methyl-3-(4-phenylbenzyl)carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H19NO2/c1-24-21-10-6-5-9-19(21)22(25)20(23(24)26)15-16-11-13-18(14-12-16)17-7-3-2-4-8-17/h2-14,25H,15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
OCSXXUJBQFSFGI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
341.141578849

> <PUBCHEM_MOLECULAR_FORMULA>
C23H19NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
341.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=CC=CC=C2C(=C(C1=O)CC3=CC=C(C=C3)C4=CC=CC=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=CC=CC=C2C(=C(C1=O)CC3=CC=C(C=C3)C4=CC=CC=C4)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
341.141578849

> <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>
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  14  8
10  15  8
11  19  8
12  20  8
14  17  8
15  18  8
16  17  8
16  18  8
19  20  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
3  6  8
3  9  8
4  8  8
4  9  8
6  11  8
6  7  8
7  12  8
7  8  8

$$$$