60140986
  -OEChem-05102409372D

 60 40  0     1  0  0  0  0  0999 V2000
   18.9187    2.0787    0.0000 Y   0  0  0  0  0  0  0  0  0  0  0  0
   18.2760    1.3127    0.0000 Y   0  0  0  0  0  0  0  0  0  0  0  0
   17.2911    1.4863    0.0000 Y   0  0  0  0  0  0  0  0  0  0  0  0
   16.6484    0.7203    0.0000 Y   0  0  0  0  0  0  0  0  0  0  0  0
   15.6636    0.8939    0.0000 Y   0  0  0  0  0  0  0  0  0  0  0  0
   15.0208    0.1279    0.0000 Y   0  0  0  0  0  0  0  0  0  0  0  0
   14.0360    0.3015    0.0000 Y   0  0  0  0  0  0  0  0  0  0  0  0
   13.3932   -0.4645    0.0000 Y   0  0  0  0  0  0  0  0  0  0  0  0
   12.4084   -0.2909    0.0000 Y   0  0  0  0  0  0  0  0  0  0  0  0
   11.7656   -1.0569    0.0000 Y   0  0  0  0  0  0  0  0  0  0  0  0
   10.7808   -0.8833    0.0000 Y   0  0  0  0  0  0  0  0  0  0  0  0
   10.1380   -1.6493    0.0000 Y   0  0  0  0  0  0  0  0  0  0  0  0
    9.1532   -1.4757    0.0000 Y   0  0  0  0  0  0  0  0  0  0  0  0
    8.5104   -2.2417    0.0000 Y   0  0  0  0  0  0  0  0  0  0  0  0
    7.5256   -2.0681    0.0000 Y   0  0  0  0  0  0  0  0  0  0  0  0
    6.8828   -2.8341    0.0000 Y   0  0  0  0  0  0  0  0  0  0  0  0
    5.8980   -2.6605    0.0000 Y   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552   -3.4265    0.0000 Y   0  0  0  0  0  0  0  0  0  0  0  0
    4.2704   -3.2529    0.0000 Y   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276   -4.0189    0.0000 Y   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428   -3.8453    0.0000 Y   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6113    0.0000 Y   0  0  0  0  0  0  0  0  0  0  0  0
   18.9187    1.3947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7981    2.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3584   -1.0990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3584    4.5723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3584   -1.0990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3584    4.5723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8584    1.7367    0.0000 C   0  5  3  0  0  0  0  0  0  0  0  0
   20.7981    1.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2981    0.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4187    2.9447    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   21.1245   -0.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2713    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5924    3.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4455    2.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9120   -1.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0744    0.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4187    0.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2981    2.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8935   -0.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8049    4.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6425    3.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8233    4.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5924   -0.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1245    3.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4014    1.5376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8342    2.0136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3719    1.5117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3449    1.9616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7973   -1.7472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6562    0.4509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8082    0.6363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9087    2.8371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3669   -1.1896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9196    5.2206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0607    3.0225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3499    4.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0555   -0.7662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6614    4.2395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 29  1  0  0  0  0
 23 39  1  0  0  0  0
 24 29  1  0  0  0  0
 24 40  1  0  0  0  0
 25 27  2  0  0  0  0
 25 33  1  0  0  0  0
 26 28  2  0  0  0  0
 26 35  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 36  2  0  0  0  0
 33 37  2  0  0  0  0
 34 38  1  0  0  0  0
 34 49  1  0  0  0  0
 35 42  2  0  0  0  0
 36 43  1  0  0  0  0
 36 50  1  0  0  0  0
 37 41  1  0  0  0  0
 37 51  1  0  0  0  0
 38 41  2  0  0  0  0
 38 52  1  0  0  0  0
 39 45  2  0  0  0  0
 39 53  1  0  0  0  0
 40 46  2  0  0  0  0
 40 54  1  0  0  0  0
 41 55  1  0  0  0  0
 42 44  1  0  0  0  0
 42 56  1  0  0  0  0
 43 44  2  0  0  0  0
 43 57  1  0  0  0  0
 44 58  1  0  0  0  0
 45 59  1  0  0  0  0
 46 60  1  0  0  0  0
M  CHG  2  29  -1  32  -1
M  END
> <PUBCHEM_COMPOUND_CID>
60140986

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
662

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sAAAAAAAAgAAAAAAAAAAAAAAAAAwQAAAAAAAAEABAAAAHgAIAAAADAjhmAYwyIAABACCAiRGQACCCAAgAgAIiAAAZIgYICKAkZGgIABkwAEIyAewwKAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(Z)-2-[[(3Z)-7H-5,1,2-benzoxadiazonin-6-id-6-yl]oxy]vinyl]-phenyl-diazene;yttrium

> <PUBCHEM_IUPAC_CAS_NAME>
[(Z)-2-[[(3Z)-7H-5,1,2-benzoxadiazonin-6-id-6-yl]oxy]ethenyl]-phenyldiazene;yttrium

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>Z</I>)-2-[[(3<I>Z</I>)-7<I>H</I>-5,1,2-benzoxadiazonin-6-id-6-yl]oxy]ethenyl]-phenyldiazene;yttrium

> <PUBCHEM_IUPAC_NAME>
[(Z)-2-[[(3Z)-7H-5,1,2-benzoxadiazonin-6-id-6-yl]oxy]ethenyl]-phenyldiazene;yttrium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(Z)-2-[[(3Z)-7H-5,1,2-benzoxadiazonin-6-id-6-yl]oxy]ethenyl]-phenyl-diazene;yttrium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(Z)-2-[[(3Z)-7H-5,1,2-benzoxadiazonin-6-id-6-yl]oxy]vinyl]-phenyl-diazene;yttrium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H14N4O2.22Y/c1-2-7-16(8-3-1)21-19-10-12-23-18-14-15-6-4-5-9-17(15)22-20-11-13-24-18;;;;;;;;;;;;;;;;;;;;;;/h1-7,9-13H,14H2;;;;;;;;;;;;;;;;;;;;;;/q-2;;;;;;;;;;;;;;;;;;;;;;/b12-10-,13-11-,21-19?,22-20?;;;;;;;;;;;;;;;;;;;;;;

> <PUBCHEM_IUPAC_INCHIKEY>
SQXXNICGASXJNE-IBXGFJENSA-N

> <PUBCHEM_EXACT_MASS>
2274.04012

> <PUBCHEM_MOLECULAR_FORMULA>
C18H14N4O2Y22-2

> <PUBCHEM_MOLECULAR_WEIGHT>
2274.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1[C-](OC=CN=NC2=CC=CC=C21)OC=CN=NC3=CC=CC=[C-]3.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C-](O/C=C\N=NC2=CC=CC=C21)O/C=C\N=NC3=CC=CC=[C-]3.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y]

> <PUBCHEM_CACTVS_TPSA>
67.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
2274.04012

> <PUBCHEM_TOTAL_CHARGE>
-2

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
23

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  2  6
1  29  6
1  32  6
10  11  6
11  12  6
12  13  6
13  14  6
14  15  6
15  16  6
16  17  6
17  18  6
18  19  6
19  20  6
2  3  6
20  21  6
21  22  6
3  4  6
4  5  6
5  6  6
6  7  6
7  8  6
8  9  6
9  10  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
31  33  8
31  34  8
32  35  8
32  36  8
33  37  8
34  38  8
35  42  8
36  43  8
37  41  8
38  41  8
42  44  8
43  44  8

$$$$