DRL
  Mrv0541 02241213352D          

 12 13  0  0  0  0            999 V2000
   -1.7198    0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053    0.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908    0.8961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4236    0.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1381    0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526    0.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526   -0.3414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1381   -0.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4236   -0.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908   -0.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908   -1.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053   -0.3414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07677

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC2=C(CSCC2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N2OS/c1-5-9-7-2-3-12-4-6(7)8(11)10-5/h2-4H2,1H3,(H,9,10,11)

> <INCHI_KEY>
HRYKZAKEAVZGJD-UHFFFAOYSA-N

> <FORMULA>
C8H10N2OS

> <MOLECULAR_WEIGHT>
182.243

> <EXACT_MASS>
182.051383642

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9410288811659233

> <JCHEM_AVERAGE_POLARIZABILITY>
18.756392230686853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-3H,4H,5H,7H,8H-thiopyrano[4,3-d]pyrimidin-4-one

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
-0.1260044276666663

> <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>
8.210916372867015

> <JCHEM_PKA_STRONGEST_BASIC>
4.368574162650684

> <JCHEM_POLAR_SURFACE_AREA>
41.46

> <JCHEM_REFRACTIVITY>
50.1772

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07677

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-methyl-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimidin-4-one

$$$$