13891335
  -OEChem-05072410522D

 32 34  0     0  0  0  0  0  0999 V2000
    2.0000   -0.7363    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -0.7738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8660    0.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -0.7709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583   -1.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -0.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1224   -2.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9904   -1.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848    1.9184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    1.0966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.0737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202   -2.0683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200   -2.8837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5261   -2.0792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9021   -0.8152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1323    0.0308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2863    0.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 22  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 18  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13891335

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
562

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAAEAAAAAAAAAAAAAAAAAAAAAAsWIAAAAAAAACB4AAAHgBAAAABjAyBngIyiJIIFACoA6TyTASCgCAnAiAImCGwbPgqZvrAtbmVMYhkwAHY6deZyeCeAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 6-(7-bromo-5,8-dioxo-2-quinolyl)pyridine-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
6-(7-bromo-5,8-dioxo-2-quinolinyl)-2-pyridinecarboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 6-(7-bromo-5,8-dioxoquinolin-2-yl)pyridine-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 6-(7-bromo-5,8-dioxoquinolin-2-yl)pyridine-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 6-[7-bromanyl-5,8-bis(oxidanylidene)quinolin-2-yl]pyridine-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(7-bromo-5,8-diketo-2-quinolyl)picolinic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H9BrN2O4/c1-23-16(22)12-4-2-3-10(18-12)11-6-5-8-13(20)7-9(17)15(21)14(8)19-11/h2-7H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
SQTFXGXUZDLTFJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
371.97457

> <PUBCHEM_MOLECULAR_FORMULA>
C16H9BrN2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
373.16

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=CC=CC(=N1)C2=NC3=C(C=C2)C(=O)C=C(C3=O)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=CC=CC(=N1)C2=NC3=C(C=C2)C(=O)C=C(C3=O)Br

> <PUBCHEM_CACTVS_TPSA>
86.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
371.97457

> <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>
10  13  8
11  13  8
12  18  8
18  20  8
19  21  8
20  21  8
6  10  8
6  9  8
7  12  8
7  19  8
8  11  8
8  9  8

$$$$