68240906
  -OEChem-05102422052D

 35 37  0     0  0  0  0  0  0999 V2000
    6.9851    3.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -1.3964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -3.0059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6315    2.6118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210   -0.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -2.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531    0.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995   -0.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3423    1.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3638    1.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102    0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6530    2.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6139   -2.2012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465    0.1705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1136   -0.7012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9497    1.7104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6168    0.8387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.1642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.2381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.2012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -0.2012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8241    3.2012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0455    2.1504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  2  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  2  0  0  0  0
  6 15  1  0  0  0  0
  7 21  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68240906

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
382

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB/AAAHgAQAAAADAjBnwQ/8L9MEACoAzd3dACCgC01EqAJ2CE4dNiIaPLA3dGUJQhogALIyacYiQCeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-(dimethylamino)purin-9-yl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-(dimethylamino)-9-purinyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-(dimethylamino)purin-9-yl]benzamide

> <PUBCHEM_IUPAC_NAME>
4-[2-(dimethylamino)purin-9-yl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-(dimethylamino)purin-9-yl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-(dimethylamino)purin-9-yl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14N6O/c1-19(2)14-16-7-11-13(18-14)20(8-17-11)10-5-3-9(4-6-10)12(15)21/h3-8H,1-2H3,(H2,15,21)

> <PUBCHEM_IUPAC_INCHIKEY>
WYGYMVUYJBXFLC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
282.12290909

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
282.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=NC=C2C(=N1)N(C=N2)C3=CC=C(C=C3)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=NC=C2C(=N1)N(C=N2)C3=CC=C(C=C3)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
89.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.12290909

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

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

$$$$