54679302
  -OEChem-04242405342D

 40 43  0     0  0  0  0  0  0999 V2000
    2.0000   -1.4642    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    1.2146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -2.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7252    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.3929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1893    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923    2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9953    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9953    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 35  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 27  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 28  1  0  0  0  0
 13 17  2  0  0  0  0
 13 29  1  0  0  0  0
 14 19  1  0  0  0  0
 14 30  1  0  0  0  0
 15 20  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  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 36  1  0  0  0  0
 23 25  2  0  0  0  0
 23 37  1  0  0  0  0
 24 26  2  0  0  0  0
 24 38  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54679302

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MAAEAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgIQCAAADA6BmCAwxoLABgCIAiVSUACCCAAhJwAIiAEGbsgMJjLFt5uGeCjm1BHI+QeYyKCOJAAAAAICAABIAAAABAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-chloro-4-hydroxy-3-(4-phenoxyphenyl)-1H-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-chloro-4-hydroxy-3-(4-phenoxyphenyl)-1H-quinolin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-chloro-4-hydroxy-3-(4-phenoxyphenyl)-1<I>H</I>-quinolin-2-one

> <PUBCHEM_IUPAC_NAME>
7-chloro-4-hydroxy-3-(4-phenoxyphenyl)-1H-quinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-chloranyl-4-oxidanyl-3-(4-phenoxyphenyl)-1H-quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-chloro-4-hydroxy-3-(4-phenoxyphenyl)carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H14ClNO3/c22-14-8-11-17-18(12-14)23-21(25)19(20(17)24)13-6-9-16(10-7-13)26-15-4-2-1-3-5-15/h1-12H,(H2,23,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
PDJGPBAMXFVBLT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
363.0662210

> <PUBCHEM_MOLECULAR_FORMULA>
C21H14ClNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
363.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)OC2=CC=C(C=C2)C3=C(C4=C(C=C(C=C4)Cl)NC3=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)OC2=CC=C(C=C2)C3=C(C4=C(C=C(C=C4)Cl)NC3=O)O

> <PUBCHEM_CACTVS_TPSA>
58.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
363.0662210

> <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
12  16  8
13  17  8
14  19  8
15  20  8
16  17  8
18  19  8
18  20  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
5  11  8
5  8  8
6  11  8
6  9  8
7  12  8
7  8  8
7  9  8
8  13  8

$$$$