54728811
  -OEChem-05062413082D

 41 43  0     0  0  0  0  0  0999 V2000
    8.1301    4.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 38  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54728811

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
456

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAEAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgBACAABTAyBmAAwwIMAAgCIAiVSUACCAAAhIgAIiAEAbOgIJnLAkZGEcAhmxAHI2QeYyCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-bromobutyl)-4-hydroxy-1-phenyl-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-bromobutyl)-4-hydroxy-1-phenyl-2-quinolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-bromobutyl)-4-hydroxy-1-phenylquinolin-2-one

> <PUBCHEM_IUPAC_NAME>
3-(4-bromobutyl)-4-hydroxy-1-phenylquinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-bromanylbutyl)-4-oxidanyl-1-phenyl-quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-bromobutyl)-4-hydroxy-1-phenyl-carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18BrNO2/c20-13-7-6-11-16-18(22)15-10-4-5-12-17(15)21(19(16)23)14-8-2-1-3-9-14/h1-5,8-10,12,22H,6-7,11,13H2

> <PUBCHEM_IUPAC_INCHIKEY>
ZQBZXHVISIHCTK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
371.05209

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18BrNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
372.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)N2C3=CC=CC=C3C(=C(C2=O)CCCCBr)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)N2C3=CC=CC=C3C(=C(C2=O)CCCCBr)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
371.05209

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
13  19  8
13  20  8
14  17  8
15  18  8
17  18  8
19  21  8
20  22  8
21  23  8
22  23  8
4  11  8
4  8  8
6  10  8
6  11  8
8  14  8
8  9  8
9  10  8
9  15  8

$$$$