HEF
  Mrv0541 02241213432D          

 21 22  0  0  0  0            999 V2000
    0.2806   -0.6902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2806   -1.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951   -1.9277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339   -1.9277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483   -1.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628   -1.9277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483   -0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7095   -0.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1385   -0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8530   -0.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339    0.5473    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483    0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628    0.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773    0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773    1.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628    2.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483    1.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07892

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(SC2=CC=CC=C2)N(COCCO)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O4S/c1-10-12(18)15-14(19)16(9-20-8-7-17)13(10)21-11-5-3-2-4-6-11/h2-6,17H,7-9H2,1H3,(H,15,18,19)

> <INCHI_KEY>
HDMHBHNRWDNNCD-UHFFFAOYSA-N

> <FORMULA>
C14H16N2O4S

> <MOLECULAR_WEIGHT>
308.353

> <EXACT_MASS>
308.0830777

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0012964896890949194

> <JCHEM_AVERAGE_POLARIZABILITY>
30.585175703311855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2-hydroxyethoxy)methyl]-5-methyl-6-(phenylsulfanyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.5513475600000004

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.119127241708412

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.886669998156094

> <JCHEM_PKA_STRONGEST_BASIC>
-2.747247021949682

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
89.35010000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07892

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(2-HYDROXYETHYLOXYMETHYL)-6-PHENYL THIOTHYMINE

$$$$