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>
KNAHARQHSZJURB-UHFFFAOYSA-N

> <FORMULA>
C7H10N2OS

> <MOLECULAR_WEIGHT>
170.232

> <EXACT_MASS>
170.051383642

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.07526328941535812

> <JCHEM_AVERAGE_POLARIZABILITY>
17.793220385184945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.89374875852081

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.089442965478288

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9166377722651

> <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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00550

> <SECONDARY_ACCESSION_NUMBERS>
APRD00297

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Propylthiouracil

> <SYNONYMS>
2-Mercapto-6-propyl-4-pyrimidone; 2-Mercapto-6-propylpyrimid-4-one; 2-Thio-4-oxo-6-propyl-1,3-pyrimidine; 2-Thio-6-propyl-1,3-pyrimidin-4-one; 4-propyl-2-thiouracil; 6-Propyl-2-thio-2,4(1H,3H)pyrimidinedione; 6-propyl-2-thiouracil; 6-propyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one; 6-Propylthiouracil; 6-Thio-4-propyluracil; Propiltiouracilo; Propylthiouracil; Propylthiouracile; Propylthiouracilum

> <PRODUCTS>
Apo-propylthiouracil; Halycil; PMS-propylthiouracil; Propyl-thyracil; Propylthiouracil; Propylthiouracil Tablets

> <INTERNATIONAL_BRANDS>
Antiroid; Propil; Propilracil; Propycil; Proracyl; Prothiucil; Prothuril; PTU; Thiuragyl; Thyrosan; Tiotil; Tirostat; Uracil

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