Mrv1652305221920192D          

 40 44  0  0  0  0            999 V2000
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    1.2127   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2163    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4982    1.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009    0.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    0.2475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009   -0.8324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982   -0.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0984   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7969   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824    1.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833    0.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7969    0.2475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -0.8324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824   -0.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858   -4.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127   -4.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2163   -3.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982   -3.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2163   -4.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982   -2.6400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2127   -3.8775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009   -4.9574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7969   -4.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679   -3.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824   -3.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679   -4.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5833   -4.9574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824   -5.1150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  2  0  0  0  0
  7  3  1  0  0  0  0
  8  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  5  2  0  0  0  0
 10  2  1  0  0  0  0
 10  5  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  2  0  0  0  0
 17 13  1  0  0  0  0
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 18 14  1  0  0  0  0
 19 11  1  0  0  0  0
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 20 15  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 21  2  0  0  0  0
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 37 31  2  0  0  0  0
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 38 34  1  0  0  0  0
 39 31  1  0  0  0  0
 39 35  2  0  0  0  0
 40 32  1  0  0  0  0
 40 35  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012266

> <DATABASE_NAME>
foodb

> <SMILES>
NC1=C2N=CN=C2NC=N1.NC1=C2N=CN=C2NC=N1.NC1=C2N=CN=C2NC=N1.NC1=C2N=CN=C2NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/4C5H5N5/c4*6-4-3-5(9-1-7-3)10-2-8-4/h4*1-2H,(H3,6,7,8,9,10)

> <INCHI_KEY>
ZSIFYVSPMACPJY-UHFFFAOYSA-N

> <FORMULA>
C20H20N20

> <MOLECULAR_WEIGHT>
540.5068

> <EXACT_MASS>
540.21798074

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
12.39327417856435

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrakis(3H-purin-6-amine)

> <ALOGPS_LOGP>
-1.40

> <JCHEM_LOGP>
-0.5310127299999999

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.55594090334417

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.591048219775646

> <JCHEM_PKA_STRONGEST_BASIC>
3.2247582013659355

> <JCHEM_POLAR_SURFACE_AREA>
80.47999999999999

> <JCHEM_REFRACTIVITY>
36.59929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrakis(leucon)

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012266

> <GENERIC_NAME>
Adenine

$$$$