76809959
  -OEChem-05142414392D

 46 49  0     0  0  0  0  0  0999 V2000
    2.2210    4.8760    0.0000 Cu  0  3  0  0  0  0  0  0  0  0  0  0
    2.2428    1.8446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966    3.1493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857   11.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418   10.2607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428    2.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1088    3.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966    1.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748    2.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1088    1.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748    1.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130    2.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    3.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018   10.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    9.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    9.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    8.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    4.3861    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    4.0678    8.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    8.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929    4.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9908    4.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9778   10.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    8.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9858   11.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    8.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0838   11.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    9.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1088    0.7246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118    1.5346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930    2.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966    0.7819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752    0.3967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4182    3.0352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    8.4160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    7.6060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4310    4.7010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884    5.5338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5111    9.9167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    7.5714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240   11.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0814   12.4153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  2  0  0  0  0
  3 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  2  0  0  0  0
  5 16  1  0  0  0  0
  5 29  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 22  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 20  1  0  0  0  0
 17 24  1  0  0  0  0
 18 21  1  0  0  0  0
 18 25  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 28  1  0  0  0  0
 26 43  1  0  0  0  0
 27 29  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
M  CHG  2   1   1  19  -1
M  END
> <PUBCHEM_COMPOUND_CID>
76809959

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
556

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAEAAAAAAAAAAAAAWAAAAA8WIECAAAAAECx/gAAHAAAAAAADAjBHwQ/0PcMEACgAzZnZACCgC0xEqAJ2CA4dJiIaOLAmZGUIAhogALIyCcQgMAOQAAAQAACACCAAACAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
cuprous;3-methyl-10H-imidazo[2,1-a]isoquinolin-10-ide;1,10-phenanthroline

> <PUBCHEM_IUPAC_CAS_NAME>
copper(1+);3-methyl-10H-imidazo[2,1-a]isoquinolin-10-ide;1,10-phenanthroline

> <PUBCHEM_IUPAC_NAME_MARKUP>
copper(1+);3-methyl-10<I>H</I>-imidazo[2,1-a]isoquinolin-10-ide;1,10-phenanthroline

> <PUBCHEM_IUPAC_NAME>
copper(1+);3-methyl-10H-imidazo[2,1-a]isoquinolin-10-ide;1,10-phenanthroline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
copper(1+);3-methyl-10H-imidazo[2,1-a]isoquinolin-10-ide;1,10-phenanthroline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cuprous;3-methyl-10H-imidaz[2,1-a]isoquinolin-10-ide;1,10-phenanthroline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H9N2.C12H8N2.Cu/c1-9-8-13-12-11-5-3-2-4-10(11)6-7-14(9)12;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h2-4,6-8H,1H3;1-8H;/q-1;;+1

> <PUBCHEM_IUPAC_INCHIKEY>
QTAHOFMZQLXFBD-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
424.074919

> <PUBCHEM_MOLECULAR_FORMULA>
C24H17CuN4

> <PUBCHEM_MOLECULAR_WEIGHT>
425.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN=C2N1C=CC3=CC=C[C-]=C32.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.[Cu+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN=C2N1C=CC3=CC=C[C-]=C32.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.[Cu+]

> <PUBCHEM_CACTVS_TPSA>
43.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.074919

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
14  22  8
15  16  8
15  17  8
16  18  8
17  20  8
17  24  8
18  21  8
18  25  8
19  23  8
2  10  8
2  6  8
2  8  8
20  21  8
22  23  8
24  26  8
25  27  8
26  28  8
27  29  8
3  12  8
3  6  8
4  15  8
4  28  8
5  16  8
5  29  8
6  7  8
7  19  8
7  9  8
8  12  8
9  11  8
9  14  8

$$$$