12386161
  -OEChem-05112420432D

 17 18  0     0  0  0  0  0  0999 V2000
    2.0000   -1.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -1.0347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12386161

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
298

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByMAAAEAAAAAAAAAAAAAAAAAAAAAAsQAAAAAAAAACBgAAAHgBAAAABjAzBngQ8gJIIEACoA7R3RACCgCA3AiAI2CG4ZPgoIPrAlbGEIYhggADIydcZiQAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-bromoquinoline-5,8-dione

> <PUBCHEM_IUPAC_CAS_NAME>
7-bromoquinoline-5,8-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-bromoquinoline-5,8-dione

> <PUBCHEM_IUPAC_NAME>
7-bromoquinoline-5,8-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-bromanylquinoline-5,8-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-bromoquinoline-5,8-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H4BrNO2/c10-6-4-7(12)5-2-1-3-11-8(5)9(6)13/h1-4H

> <PUBCHEM_IUPAC_INCHIKEY>
GOCLHSLGUKQMTC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
236.94254

> <PUBCHEM_MOLECULAR_FORMULA>
C9H4BrNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
238.04

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C(=O)C(=CC2=O)Br)N=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C(=O)C(=CC2=O)Br)N=C1

> <PUBCHEM_CACTVS_TPSA>
47

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.94254

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
12  13  8
4  13  8
4  6  8
5  6  8
5  9  8
9  12  8

$$$$