MO8
  Mrv0541 02241213552D          

 12 13  0  0  0  0            999 V2000
   -1.9209   -0.9097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064   -0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064    0.3278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919    0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919    1.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225    0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919   -0.9097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225   -0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370   -0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515   -0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515    0.3278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370    0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  4  1  0  0  0  0
  6 12  1  0  0  0  0
  7  2  2  0  0  0  0
  7  8  1  0  0  0  0
  8  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08194

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC(N)=NC2=C1CSCC2

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N3S/c1-5-6-4-12-3-2-7(6)11-8(9)10-5/h2-4H2,1H3,(H2,9,10,11)

> <INCHI_KEY>
ONZWAEXRMZGFAN-UHFFFAOYSA-N

> <FORMULA>
C8H11N3S

> <MOLECULAR_WEIGHT>
181.258

> <EXACT_MASS>
181.067368057

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.07330779178719572

> <JCHEM_AVERAGE_POLARIZABILITY>
19.28268253919817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.8679284953333334

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.920636630402733

> <JCHEM_PKA_STRONGEST_BASIC>
4.898214202648362

> <JCHEM_POLAR_SURFACE_AREA>
51.8

> <JCHEM_REFRACTIVITY>
52.2367

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08194

> <DRUG_GROUPS>
experimental

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

$$$$