69816147
  -OEChem-05062421122D

 42 45  0     0  0  0  0  0  0999 V2000
    4.6660    4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.6904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.9996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081    2.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    3.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.5121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -5.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 37  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 26  1  0  0  0  0
 11 19  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69816147

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
526

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgAACAAADAyBmAAywIMAAgCIAiVSUACCAAAhIgAIiAEAbMgIJmLAkZGEcAhmxAHI2QeQwOAOiAAAAAACAAAQAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H17NO2/c1-15-21(24)19-9-5-6-10-20(19)23(22(15)25)18-13-11-17(12-14-18)16-7-3-2-4-8-16/h2-14,24H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ONBAKZUZARGJQK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
327.125928785

> <PUBCHEM_MOLECULAR_FORMULA>
C22H17NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
327.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=CC=CC=C2N(C1=O)C3=CC=C(C=C3)C4=CC=CC=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=CC=CC=C2N(C1=O)C3=CC=C(C=C3)C4=CC=CC=C4)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.125928785

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  18  8
11  19  8
12  15  8
13  16  8
14  15  8
14  16  8
18  19  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
3  4  8
3  8  8
4  10  8
4  5  8
5  11  8
5  9  8
6  12  8
6  13  8
7  8  8
7  9  8

$$$$