1033
  Mrv1909 01142020312D          

 11 12  0  0  0  0            999 V2000
    2.3644    1.4933    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596    0.5071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -0.8206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3410   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01162

> <DATABASE_NAME>
drugbank

> <SMILES>
CSC1N=CNC2=C1NC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3,6H,1H3,(H,7,8)(H,9,10)

> <INCHI_KEY>
HMHXQZMMKLMYTN-UHFFFAOYSA-N

> <FORMULA>
C6H8N4S

> <MOLECULAR_WEIGHT>
168.22

> <EXACT_MASS>
168.046966966

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9852190627609452

> <JCHEM_AVERAGE_POLARIZABILITY>
16.31241557223388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(methylsulfanyl)-6,7-dihydro-3H-purine

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
0.5357047590000001

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.271505972086558

> <JCHEM_PKA_STRONGEST_BASIC>
5.192394629214129

> <JCHEM_POLAR_SURFACE_AREA>
53.07

> <JCHEM_REFRACTIVITY>
46.986

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(methylsulfanyl)-6,7-dihydro-3H-purine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01162

> <NAME>
Methylmercaptopurine

$$$$