21771691
  -OEChem-04252405312D

 28 30  0     0  0  0  0  0  0999 V2000
    4.2690   -1.7363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290   -0.7709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -0.2638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -0.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953   -1.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6594   -2.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312   -0.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5273   -1.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0218    1.9184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708    1.0966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2571   -2.0683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.3563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6570   -2.8837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693   -0.4592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0630   -2.0792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21771691

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
432

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAAsWIAAAAAAAACB4AAAHgAQAAAADAzBngQ8gJJIEACoA7R3RACCgCA3AiAI2CG4ZNgIYPrA1bGUIYhggADIyccZicCeAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-amino-2-(2-pyridyl)quinoline-5,8-dione

> <PUBCHEM_IUPAC_CAS_NAME>
7-amino-2-(2-pyridinyl)quinoline-5,8-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-amino-2-pyridin-2-ylquinoline-5,8-dione

> <PUBCHEM_IUPAC_NAME>
7-amino-2-pyridin-2-ylquinoline-5,8-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-azanyl-2-pyridin-2-yl-quinoline-5,8-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-amino-2-(2-pyridyl)quinoline-5,8-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H9N3O2/c15-9-7-12(18)8-4-5-11(17-13(8)14(9)19)10-3-1-2-6-16-10/h1-7H,15H2

> <PUBCHEM_IUPAC_INCHIKEY>
UMMNKCUSQIKSGP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
251.069476538

> <PUBCHEM_MOLECULAR_FORMULA>
C14H9N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
251.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=NC(=C1)C2=NC3=C(C=C2)C(=O)C=C(C3=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=NC(=C1)C2=NC3=C(C=C2)C(=O)C=C(C3=O)N

> <PUBCHEM_CACTVS_TPSA>
85.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
251.069476538

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
15  16  8
16  17  8
17  19  8
18  19  8
3  7  8
3  8  8
5  15  8
5  18  8
6  7  8
6  9  8
8  12  8
9  12  8

$$$$