21856834
  -OEChem-05092408042D

 30 32  0     0  0  0  0  0  0999 V2000
    2.8660   -0.7363    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -0.7709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.2638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1244   -1.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9884   -2.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8564   -1.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    1.9184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    1.0966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5862   -2.0683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9860   -2.8837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -0.4592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3921   -2.0792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.3007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  2  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 16  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 14 23  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 20  2  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21856834

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
491

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAEAAAAAAAAAAAAAAAAAAAAAAsWIAAAAAAAACB4AAAHgBAAAABjAzBngY+gJIIFACoA7R3RAKCiCA3IiAI2CH4ZPgoYPrAlbWUIYhkwAHIyde5zeCeAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-bromo-6-methoxy-2-(2-pyridyl)quinoline-5,8-dione

> <PUBCHEM_IUPAC_CAS_NAME>
7-bromo-6-methoxy-2-(2-pyridinyl)quinoline-5,8-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-bromo-6-methoxy-2-pyridin-2-ylquinoline-5,8-dione

> <PUBCHEM_IUPAC_NAME>
7-bromo-6-methoxy-2-pyridin-2-ylquinoline-5,8-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-bromanyl-6-methoxy-2-pyridin-2-yl-quinoline-5,8-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-bromo-6-methoxy-2-(2-pyridyl)quinoline-5,8-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H9BrN2O3/c1-21-15-11(16)14(20)12-8(13(15)19)5-6-10(18-12)9-4-2-3-7-17-9/h2-7H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
PQJHPJKBKMORED-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
343.97965

> <PUBCHEM_MOLECULAR_FORMULA>
C15H9BrN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
345.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C(=O)C2=C(C1=O)C=CC(=N2)C3=CC=CC=N3)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C(=O)C2=C(C1=O)C=CC(=N2)C3=CC=CC=N3)Br

> <PUBCHEM_CACTVS_TPSA>
69.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
343.97965

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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
16  17  8
17  18  8
18  20  8
19  20  8
5  8  8
5  9  8
6  16  8
6  19  8
7  11  8
7  8  8
9  14  8

$$$$