54680873
  -OEChem-05132409162D

 32 34  0     0  0  0  0  0  0999 V2000
    2.0000    0.6792    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8636    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    1.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -1.9996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5913   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -1.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 29  1  0  0  0  0
  3 10  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54680873

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
415

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MAAEAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgIQCAAADA6BmCAwwILAAgCIAiVSUACCAAAhJwAIiAEAbsgIJjLBk5GEcAhm1AHI2QeYyKCOAABAIAACAAAAAIBAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-benzyl-6-chloro-4-hydroxy-1H-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-chloro-4-hydroxy-3-(phenylmethyl)-1H-quinolin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-benzyl-6-chloro-4-hydroxy-1<I>H</I>-quinolin-2-one

> <PUBCHEM_IUPAC_NAME>
3-benzyl-6-chloro-4-hydroxy-1H-quinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-chloranyl-4-oxidanyl-3-(phenylmethyl)-1H-quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-benzyl-6-chloro-4-hydroxy-carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12ClNO2/c17-11-6-7-14-12(9-11)15(19)13(16(20)18-14)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H2,18,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
UPOCVBGJUWKZNY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
285.0556563

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
285.72

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC2=C(C3=C(C=CC(=C3)Cl)NC2=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CC2=C(C3=C(C=CC(=C3)Cl)NC2=O)O

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
285.0556563

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
11  14  8
11  15  8
12  16  8
13  17  8
14  18  8
15  19  8
16  17  8
18  20  8
19  20  8
4  10  8
4  9  8
5  10  8
5  8  8
7  12  8
7  8  8
7  9  8
9  13  8

$$$$