6711627
  -OEChem-05122408492D

 35 34  0     0  0  0  0  0  0999 V2000
    4.5961   -0.6771    0.0000 Ir  0  0  0  0  0  0  0  0  0  0  0  0
    5.5022   -1.1909    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6028   -2.4130    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.5961   -0.6848    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    4.5961    0.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022    0.8784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2461    1.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0382    0.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1441    2.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359    1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0462    1.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0995   -1.5450    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.5961   -0.6809    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    2.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    1.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.7763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651   -0.9663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7056    2.1890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5715    0.5344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -0.2488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740    2.1758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1418    3.0330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5844    2.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.5666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    2.9912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    2.1866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0
  3 20  3  0  0  0  0
  4 21  3  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 31  1  0  0  0  0
 17 22  1  0  0  0  0
 17 29  1  0  0  0  0
 18 23  2  0  0  0  0
 18 30  1  0  0  0  0
 19 32  1  0  0  0  0
 22 24  2  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
M  CHG  5   2  -1   3   1   4   1  20  -1  21  -1
M  END
> <PUBCHEM_COMPOUND_CID>
6711627

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
407

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAAAAAAAACAAAAAAAAAAAAAAwYMEAAAAAAADBVAAAHgAIAAAADAyBmAAwxsAAAACCAiRCQACCAAAgIgAIiAAHbIgKJiKAkZOAMABkwBEIyAeQwLAOoAABQAASEABAAAKAACQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
carbon monoxide;iridium;1-phenylazonaphthalen-2-olate

> <PUBCHEM_IUPAC_CAS_NAME>
carbon monoxide;iridium;1-phenyldiazenyl-2-naphthalenolate

> <PUBCHEM_IUPAC_NAME_MARKUP>
carbon monoxide;iridium;1-phenyldiazenylnaphthalen-2-olate

> <PUBCHEM_IUPAC_NAME>
carbon monoxide;iridium;1-phenyldiazenylnaphthalen-2-olate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
carbon monoxide;iridium;1-phenyldiazenylnaphthalen-2-olate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbon monoxide;iridium;1-phenylazonaphthalen-2-olate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12N2O.2CO.Ir/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13;2*1-2;/h1-11,19H;;;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
SSNRRGDULXKBGF-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
496.03989

> <PUBCHEM_MOLECULAR_FORMULA>
C18H11IrN2O3-

> <PUBCHEM_MOLECULAR_WEIGHT>
495.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
[C-]#[O+].[C-]#[O+].C1=CC=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)[O-].[Ir]

> <PUBCHEM_OPENEYE_ISO_SMILES>
[C-]#[O+].[C-]#[O+].C1=CC=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)[O-].[Ir]

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
496.03989

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  2  6
1  20  6
1  21  6
1  5  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
10  15  8
11  17  8
11  18  8
12  13  8
14  16  8
15  19  8
16  19  8
17  22  8
18  23  8
22  24  8
23  24  8
7  8  8
7  9  8
8  10  8
8  14  8
9  12  8

$$$$