67109393
  -OEChem-04162415132D

 26 29  0     0  0  0  0  0  0999 V2000
    6.0812   -0.6809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704    0.4759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919    0.2697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -1.4856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1074   -0.1912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -2.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9705    0.3021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3602    2.0827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9625    3.1056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.4856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7755    1.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7697    1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3719    2.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9567    2.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    0.7311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7556    2.3656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3228    3.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.1056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7 15  2  0  0  0  0
  7 19  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  2  0  0  0  0
 10 16  2  0  0  0  0
 10 20  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  2  0  0  0  0
 12 19  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67109393

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
352

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzwAAAAAAAAAAAAAAAAAAAAWLAAAAsWAAAAAAAAFgB/gAAHAAYAAAACAjBFwQt8L5KEACiARZnZACAhC8REqAVcCA4dBCASIBASEAUBAgIAAJAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N1-(triazolo[4,5-d]pyrimidin-1-yl)triazolo[4,5-d]pyrimidine-1,5-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N1-(1-triazolo[4,5-d]pyrimidinyl)triazolo[4,5-d]pyrimidine-1,5-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-<I>N</I>-(triazolo[4,5-d]pyrimidin-1-yl)triazolo[4,5-d]pyrimidine-1,5-diamine

> <PUBCHEM_IUPAC_NAME>
1-N-(triazolo[4,5-d]pyrimidin-1-yl)triazolo[4,5-d]pyrimidine-1,5-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N1-([1,2,3]triazolo[4,5-d]pyrimidin-1-yl)-[1,2,3]triazolo[4,5-d]pyrimidine-1,5-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5-aminotriazolo[4,5-d]pyrimidin-1-yl)-(triazolo[4,5-d]pyrimidin-1-yl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H6N12/c9-8-11-2-5-7(13-8)15-17-20(5)18-19-4-1-10-3-12-6(4)14-16-19/h1-3,18H,(H2,9,11,13)

> <PUBCHEM_IUPAC_INCHIKEY>
AFIKLPMCCAPOAS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.4

> <PUBCHEM_EXACT_MASS>
270.08383824

> <PUBCHEM_MOLECULAR_FORMULA>
C8H6N12

> <PUBCHEM_MOLECULAR_WEIGHT>
270.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C2C(=NC=N1)N=NN2NN3C4=CN=C(N=C4N=N3)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C2C(=NC=N1)N=NN2NN3C4=CN=C(N=C4N=N3)N

> <PUBCHEM_CACTVS_TPSA>
151

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.08383824

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  4  8
10  16  8
10  20  8
11  18  8
11  20  8
13  15  8
13  17  8
14  16  8
14  18  8
2  14  8
2  5  8
4  6  8
5  8  8
6  15  8
7  15  8
7  19  8
8  16  8
9  17  8
9  19  8

$$$$