3758
 Wcorina  10100417233D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 30 31  0     0  0  0  0  0  0999 V2000
   -2.2284    1.4787    0.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923    5.4205    0.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178    1.4608    0.0101 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2519    3.4599    0.0259 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    3.9866    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    1.8148   -0.0109 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0228   -0.5218    1.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    2.1687    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279    3.5572    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1934    2.1170    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2834   -0.1385    2.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692   -2.0447    1.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1265    4.2043    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571    4.1252    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    2.8844   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878   -0.3767   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920   -0.3525   -0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637   -0.0786    1.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997   -2.3178    0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1839   -2.4135    2.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2686   -0.5073    3.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877    0.9465    2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243   -0.5817    1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718   -2.4879    0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458    4.9071    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8763    4.2852    1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4788    5.0855   -0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2872    3.4997   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947    2.8838   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 25  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3758

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
318

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgBgAAAHgAQAAAADQjBlgQHsBfJkACoAQdxdACAgC2XEKABUYGoVECASAhASCAUAIgIByLAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-isobutyl-1-methyl-7H-purine-2,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione

> <PUBCHEM_IUPAC_NAME>
1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-isobutyl-1-methyl-7H-purine-2,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
APIXJSLKIYYUKG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.5

> <PUBCHEM_EXACT_MASS>
222.111676

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
222.24376

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CN1C2=C(C(=O)N(C1=O)C)NC=N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CN1C2=C(C(=O)N(C1=O)C)NC=N2

> <PUBCHEM_CACTVS_TPSA>
69.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.111676

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
3  11  8
3  9  8
4  11  8
4  14  8
5  10  8
5  16  8
6  16  8
6  9  8
9  10  8

$$$$