59748494
  -OEChem-04262409492D

 37 36  0     0  0  0  0  0  0999 V2000
    4.8717   -1.1358    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
    5.6808   -1.7236    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    4.0627   -1.7236    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7224    1.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4308    2.6747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627   -0.5480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808   -0.5480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3717   -2.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3717   -2.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3717    0.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3717    0.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0473   -0.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962   -0.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868    1.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    1.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3991   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663    0.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0772    0.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7435    1.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2950   -1.1228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2704   -1.9152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0452   -1.2220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4731   -1.9152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6983   -1.2220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3069   -3.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9782   -2.8036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653   -2.8036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366   -3.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626   -1.3721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8809   -1.3721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852    1.7752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8583    1.7752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384   -0.1428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0050   -0.1428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1355    1.9830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 19  2  0  0  0  0
  5 21  1  0  0  0  0
  5 37  1  0  0  0  0
  6 21  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 31  1  0  0  0  0
 14 18  2  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  2   2   1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
59748494

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
409

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAEAAAAAAAAAAAAAWJAAAAsQAAAAAAAAFgBgAAAHgAQCAAADAzhngY8iJLIEgCoA7T3TACCgCA1AiAI2KE4bNgJdnLAlZGUcQhkwAHJ2ce8EQIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
copper;2-oxonioethyloxonium;2-(4-oxo-1H-pyridin-2-yl)pyridine-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
copper;2-oxonioethyloxonium;2-(4-oxo-1H-pyridin-2-yl)-4-pyridinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
copper;2-oxonioethyloxidanium;2-(4-oxo-1<I>H</I>-pyridin-2-yl)pyridine-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
copper;2-oxonioethyloxidanium;2-(4-oxo-1H-pyridin-2-yl)pyridine-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
copper;2-oxidaniumylethyloxidanium;2-(4-oxidanylidene-1H-pyridin-2-yl)pyridine-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
copper;2-(4-keto-1H-pyridin-2-yl)isonicotinic acid;2-oxonioethyloxonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H8N2O3.C2H6O2.Cu/c14-8-2-4-13-10(6-8)9-5-7(11(15)16)1-3-12-9;3-1-2-4;/h1-6H,(H,13,14)(H,15,16);3-4H,1-2H2;/p+2

> <PUBCHEM_IUPAC_INCHIKEY>
SSKXNZIWFHCMQC-UHFFFAOYSA-P

> <PUBCHEM_EXACT_MASS>
343.035519

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16CuN2O5+2

> <PUBCHEM_MOLECULAR_WEIGHT>
343.82

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CNC(=CC1=O)C2=NC=CC(=C2)C(=O)O.C(C[OH2+])[OH2+].[Cu]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CNC(=CC1=O)C2=NC=CC(=C2)C(=O)O.C(C[OH2+])[OH2+].[Cu]

> <PUBCHEM_CACTVS_TPSA>
81.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
343.035519

> <PUBCHEM_TOTAL_CHARGE>
2

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  2  6
1  3  6
1  7  6
1  8  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  15  8
12  16  8
13  17  8
14  18  8
15  19  8
16  20  8
17  19  8
18  20  8
7  11  8
7  13  8
8  12  8
8  14  8

$$$$