MOY
  Mrv0541 02241213562D          

 25 27  0  0  0  0            999 V2000
    1.9518   -1.5293    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060    0.9457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060    2.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -0.2918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229   -1.5293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -1.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916   -1.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916   -0.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229    0.1207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5229   -2.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060   -1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060    0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205   -0.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3350    0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494   -0.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494   -1.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3350   -1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205   -1.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229    0.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916    1.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916    2.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229    2.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374    2.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374    1.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286    0.4127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 12  2  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  8  2  0  0  0  0
  8 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 19  1  1  0  0  0
  9 25  1  6  0  0  0
 12 13  1  0  0  0  0
 13 18  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08198

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(NC(=S)N(C)C(C)=C1C(=O)C1=CC=CC=C1)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N2O2S/c1-12-16(18(23)13-7-4-3-5-8-13)17(20-19(24)21(12)2)14-9-6-10-15(22)11-14/h3-11,17,22H,1-2H3,(H,20,24)/t17-/m1/s1

> <INCHI_KEY>
JGBBILLMZPWNFU-QGZVFWFLSA-N

> <FORMULA>
C19H18N2O2S

> <MOLECULAR_WEIGHT>
338.423

> <EXACT_MASS>
338.10889852

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004079683000447535

> <JCHEM_AVERAGE_POLARIZABILITY>
35.550497545731396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-5-benzoyl-4-(3-hydroxyphenyl)-1,6-dimethyl-1,2,3,4-tetrahydropyrimidine-2-thione

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.068486388333333

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.222326470795206

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.388240192519987

> <JCHEM_PKA_STRONGEST_BASIC>
-5.968934303054835

> <JCHEM_POLAR_SURFACE_AREA>
52.57

> <JCHEM_REFRACTIVITY>
100.60180000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08198

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[(4R)-4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL](PHENYL)METHANONE

$$$$