550
  Mrv0541 02231214462D          

 11 11  0  0  0  0            999 V2000
    5.9370   -0.9818    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00550

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC1=CC(=O)NC(=S)N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)

> <INCHI_KEY>
InChIKey=KNAHARQHSZJURB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.793220385184945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
170.051383642

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H10N2OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-propyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.203742354333333

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MASS>
170.232

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.893749311332634

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.08944250085549

> <JCHEM_PKA_STRONGEST_BASIC>
-2.655291893290601

> <JCHEM_POLAR_SURFACE_AREA>
41.13

> <JCHEM_REFRACTIVITY>
48.90429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propylthiouracil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00550

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Propylthiouracil

> <SYNONYMS>
Propiltiouracilo; Propylthiouracil; Propylthiouracile; Propylthiouracilum

> <BRANDS>
Antiroid; Propil; Propilracil; Propycil; Propyl-Thyracil; Propylthiouracil; Proracyl; Prothiucil; Prothuril; PTU; Thiuragyl; Thyrosan; Tiotil; Tirostat; Uracil

$$$$