59707847
  -OEChem-05042414112D

 38 41  0     0  0  0  0  0  0999 V2000
    6.3568   -1.0531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.5254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.7207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7506   -0.2484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.0841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8258   -1.7202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9598   -3.2202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0938   -1.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3783   -1.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9598   -1.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0676   -2.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    3.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0938   -2.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8258   -2.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3577   -0.6397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7644   -1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359    2.1839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715    2.9638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    1.2576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783   -2.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8750   -2.7992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6569   -2.4025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7826    3.6343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070    3.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596    2.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5568   -3.0302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3628   -3.0302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 28  1  0  0  0  0
  4 10  2  0  0  0  0
  4 16  1  0  0  0  0
  5 11  2  0  0  0  0
  5 17  1  0  0  0  0
  6 16  2  0  0  0  0
  6 22  1  0  0  0  0
  7 17  2  0  0  0  0
  7 23  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  2  0  0  0  0
  9 21  1  0  0  0  0
  9 23  2  0  0  0  0
 12 16  1  0  0  0  0
 12 20  2  0  0  0  0
 13 17  1  0  0  0  0
 13 21  2  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59707847

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
372

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzwAAAAAAAAAAAAAAAAAAAAWLAAAAsWAAAAAAAAFgB/gAAHAAQAAAACAjBFwQv8L/MEACgARZnZACAgC0REqABUCA4dBCASIBASEAUBAgIAALAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-ethyl-N-(7-ethylpurin-8-yl)purin-8-amine

> <PUBCHEM_IUPAC_CAS_NAME>
7-ethyl-N-(7-ethyl-8-purinyl)-8-purinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-ethyl-<I>N</I>-(7-ethylpurin-8-yl)purin-8-amine

> <PUBCHEM_IUPAC_NAME>
7-ethyl-N-(7-ethylpurin-8-yl)purin-8-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-ethyl-N-(7-ethylpurin-8-yl)purin-8-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
bis(7-ethylpurin-8-yl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15N9/c1-3-22-9-5-15-7-17-11(9)19-13(22)21-14-20-12-10(23(14)4-2)6-16-8-18-12/h5-8H,3-4H2,1-2H3,(H,15,16,17,18,19,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
DYDKFRGRQUXNIS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
309.14504152

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15N9

> <PUBCHEM_MOLECULAR_WEIGHT>
309.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=CN=CN=C2N=C1NC3=NC4=NC=NC=C4N3CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=CN=CN=C2N=C1NC3=NC4=NC=NC=C4N3CC

> <PUBCHEM_CACTVS_TPSA>
99.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
309.14504152

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  10  8
1  12  8
12  16  8
12  20  8
13  17  8
13  21  8
2  11  8
2  13  8
4  10  8
4  16  8
5  11  8
5  17  8
6  16  8
6  22  8
7  17  8
7  23  8
8  20  8
8  22  8
9  21  8
9  23  8

$$$$