60207753
  -OEChem-04252402512D

 23 26  0     0  0  0  0  0  0999 V2000
    4.6783   -0.4753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.4753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.0847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.0847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8012    0.2800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6672    1.7800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9352    0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9352    1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4053    1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8012    2.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6672    0.7800    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853    1.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8012    2.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  2  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5  9  2  0  0  0  0
  5 17  1  0  0  0  0
  6 10  2  0  0  0  0
  6 18  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 16  1  0  0  0  0
  8 18  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  RAD  1  18   2
M  END
> <PUBCHEM_COMPOUND_CID>
60207753

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
312

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzwAAAAAAAAAAAAAAAAAAAAWLAAAAsWAAAAAAAAFgB/gAAHAAIAAAACAjBFwQt8L4IEACgARZnZACQhC0REqAVUCA4dBCASIBASEAUBAgICAJAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H5N8/c1-7-9(13-3-11-1)17(5-15-7)18-6-16-8-2-12-4-14-10(8)18/h1-3,5-6H

> <PUBCHEM_IUPAC_INCHIKEY>
LHAALGWSZGCYNV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
237.06371719

> <PUBCHEM_MOLECULAR_FORMULA>
C10H5N8

> <PUBCHEM_MOLECULAR_WEIGHT>
237.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C2C(=NC=N1)N(C=N2)N3C=NC4=CN=[C]N=C43

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C2C(=NC=N1)N(C=N2)N3C=NC4=CN=[C]N=C43

> <PUBCHEM_CACTVS_TPSA>
87.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
237.06371719

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1  13  8
1  9  8
10  12  8
11  15  8
12  16  8
2  10  8
2  14  8
3  11  8
3  13  8
4  12  8
4  14  8
5  17  8
5  9  8
6  10  8
6  18  8
7  15  8
7  17  8
8  16  8
8  18  8
9  11  8

$$$$