181
  Mrv0541 02241213032D          

 20 21  0  0  0  0            999 V2000
   -4.2745   -0.9798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5600   -0.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455   -0.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1311   -0.5673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166   -0.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021   -0.5673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166    0.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    0.6702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413    0.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123   -0.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -0.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413   -0.9798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558   -0.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702    0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847   -0.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702   -0.9798    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06872

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCOCN1C=C(SC2=CC=CC=C2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2O4S/c16-6-7-19-9-15-8-11(12(17)14-13(15)18)20-10-4-2-1-3-5-10/h1-5,8,16H,6-7,9H2,(H,14,17,18)

> <INCHI_KEY>
YWJXYUXIPSIOGG-UHFFFAOYSA-N

> <FORMULA>
C13H14N2O4S

> <MOLECULAR_WEIGHT>
294.326

> <EXACT_MASS>
294.067427636

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003397938018975877

> <JCHEM_AVERAGE_POLARIZABILITY>
29.350552501040852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
0.7729911553333331

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.119126900812514

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.467307280335396

> <JCHEM_PKA_STRONGEST_BASIC>
-2.747246561028084

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
75.68190000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06872

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-((2-HYDROXYETHOXY)METHYL)-5-(PHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE

$$$$