68669477
  -OEChem-05112407092D

 30 32  0     0  0  0  0  0  0999 V2000
    3.6482    7.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    2.4247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    5.4310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    0.8153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    5.2357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699    6.7357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    8.2357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    6.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    5.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    7.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318    6.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6648    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699    5.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408    7.6298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738    3.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    6.2357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2848    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    5.4257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    8.5457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729    8.5457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  2  0  0  0  0
  4 14  1  0  0  0  0
  4 18  2  0  0  0  0
  5 13  2  0  0  0  0
  5 20  1  0  0  0  0
  6 14  2  0  0  0  0
  6 19  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  2  0  0  0  0
  8 17  1  0  0  0  0
  8 19  2  0  0  0  0
  9 15  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 19  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68669477

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
254

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzwAAAAAAAAAAAAAAAAAAAAWLAAAAsWAAAAAAAAFgB/gAAHAAQAAAACAjBFwQt8L7JkACgARZnZACAgC2REqABUaA4dBCASIBASEAUBAgIEAJAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7H-purin-2-amine;7H-purin-6-amine

> <PUBCHEM_IUPAC_CAS_NAME>
7H-purin-2-amine;7H-purin-6-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
7<I>H</I>-purin-2-amine;7<I>H</I>-purin-6-amine

> <PUBCHEM_IUPAC_NAME>
7H-purin-2-amine;7H-purin-6-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7H-purin-2-amine;7H-purin-6-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7H-adenine;7H-purin-2-ylamine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4;6-5-7-1-3-4(10-5)9-2-8-3/h2*1-2H,(H3,6,7,8,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
AAEDGYVTILCLMU-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
270.10899036

> <PUBCHEM_MOLECULAR_FORMULA>
C10H10N10

> <PUBCHEM_MOLECULAR_WEIGHT>
270.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C2C(=NC(=N1)N)N=CN2.C1=NC2=NC=NC(=C2N1)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C2C(=NC(=N1)N)N=CN2.C1=NC2=NC=NC(=C2N1)N

> <PUBCHEM_CACTVS_TPSA>
161

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.10899036

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  16  8
11  13  8
11  15  8
12  14  8
12  17  8
2  12  8
2  18  8
3  13  8
3  16  8
4  14  8
4  18  8
5  13  8
5  20  8
6  14  8
6  19  8
7  15  8
7  20  8
8  17  8
8  19  8

$$$$