Mrv0541 08311315342D          

 11 12  0  0  0  0            999 V2000
   -1.2277    1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422    0.7027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422   -0.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277   -0.5348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132   -0.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2713   -0.3772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7564    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714    0.9576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277    1.9402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5814    0.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  6  9  1  0  0  0  0
  5  7  1  0  0  0  0
  1 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00780

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=NC2=C(N1)C(=S)N=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N4OS/c10-5-8-2-3(9-5)6-1-7-4(2)11/h1H,(H3,6,7,8,9,10,11)

> <INCHI_KEY>
OIZCDCVIFRRJFF-UHFFFAOYSA-N

> <FORMULA>
C5H4N4OS

> <MOLECULAR_WEIGHT>
168.176

> <EXACT_MASS>
168.01058146

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.023054393542156798

> <JCHEM_AVERAGE_POLARIZABILITY>
15.201264679722758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-hydroxy-6,7-dihydro-3H-purine-6-thione

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
0.2588954923333333

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.152881447447788

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.627112103407082

> <JCHEM_PKA_STRONGEST_BASIC>
0.4253517147101256

> <JCHEM_POLAR_SURFACE_AREA>
73.3

> <JCHEM_REFRACTIVITY>
45.05689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00780

> <NAME>
8-hydroxythioguanine

$$$$