6433109
  -OEChem-05032419302D

 53 56  0     0  0  0  0  0  0999 V2000
    8.8600   -2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2334   -0.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -1.3025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -2.9120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8762    0.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870   -0.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2083    1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -3.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1653    1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2298    1.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4975    2.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1439    2.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8082    3.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545    3.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660    0.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5664    0.2677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9732   -0.2647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8752    0.3913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4685    0.9236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7347    1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9771    2.1243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.7273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9977   -4.0551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7796   -4.4518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1020    1.9495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6232    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3577    0.7361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8908    2.5779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5579    1.7062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3941    4.1178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0612    3.2461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9793    4.4518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5 12  1  0  0  0  0
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  6  9  2  0  0  0  0
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  7 16  1  0  0  0  0
  7 18  2  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  2  0  0  0  0
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 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 19  1  0  0  0  0
 14 35  1  0  0  0  0
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 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
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 23 27  2  0  0  0  0
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 24 47  1  0  0  0  0
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 25 48  1  0  0  0  0
 26 29  2  0  0  0  0
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 28 30  2  0  0  0  0
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 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6433109

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
602

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB0AAAHgAAAAAADAjBmwQ/8JcIEACoAjd3dACCgCkxEqAJ2CCodJiIaKLA2XGUJAhohwLIiCcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-benzyl-N-ethyl-2-(7-methyl-8-oxo-2-phenyl-purin-9-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-ethyl-2-(7-methyl-8-oxo-2-phenyl-9-purinyl)-N-(phenylmethyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-benzyl-<I>N</I>-ethyl-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-benzyl-N-ethyl-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-ethyl-2-(7-methyl-8-oxidanylidene-2-phenyl-purin-9-yl)-N-(phenylmethyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-benzyl-N-ethyl-2-(8-keto-7-methyl-2-phenyl-purin-9-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
NBMBIEOUVBHEBM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
401.18517499

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
401.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC1=CC=CC=C1)C(=O)CN2C3=NC(=NC=C3N(C2=O)C)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC1=CC=CC=C1)C(=O)CN2C3=NC(=NC=C3N(C2=O)C)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.18517499

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  16  8
17  21  8
17  22  8
20  25  8
20  26  8
21  23  8
22  24  8
23  27  8
24  27  8
25  28  8
26  29  8
28  30  8
29  30  8
3  11  8
3  9  8
4  10  8
4  11  8
6  18  8
6  9  8
7  16  8
7  18  8
9  10  8

$$$$