35685
  -OEChem-05132410022D

 36 37  0     1  0  0  0  0  0999 V2000
    3.7320    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.0000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453   -1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4443    1.5626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476    2.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    1.9479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648    0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9379    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0910    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2105   -0.6540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5202   -0.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7479   -1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  2  0  0  0  0
  3 18  1  0  0  0  0
  3 36  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 13 18  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
35685

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
391

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgBgAAAHgAACAAACAjhlgYDsBcMEgCoAQdwdACAgC0HEKABUAGoVECCWAhASCAUAIgIByJQAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-[2-hydroxyethyl(methyl)amino]-1,3,7-trimethyl-purine-2,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
8-[2-hydroxyethyl(methyl)amino]-1,3,7-trimethylpurine-2,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-[2-hydroxyethyl(methyl)amino]-1,3,7-trimethylpurine-2,6-dione

> <PUBCHEM_IUPAC_NAME>
8-[2-hydroxyethyl(methyl)amino]-1,3,7-trimethylpurine-2,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-[2-hydroxyethyl(methyl)amino]-1,3,7-trimethyl-purine-2,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-[2-hydroxyethyl(methyl)amino]-1,3,7-trimethyl-xanthine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H17N5O3/c1-13(5-6-17)10-12-8-7(14(10)2)9(18)16(4)11(19)15(8)3/h17H,5-6H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZGNRRVAPHPANFI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.7

> <PUBCHEM_EXACT_MASS>
267.13313942

> <PUBCHEM_MOLECULAR_FORMULA>
C11H17N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
267.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=C(N=C1N(C)CCO)N(C(=O)N(C2=O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=C(N=C1N(C)CCO)N(C(=O)N(C2=O)C)C

> <PUBCHEM_CACTVS_TPSA>
81.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
267.13313942

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
4  11  8
4  9  8
6  10  8
6  14  8
7  10  8
7  11  8
8  12  8
8  14  8
9  10  8
9  12  8

$$$$