Mrv1909 01132020552D          

 12 12  0  0  0  0            999 V2000
    1.7861    1.4437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  5  1  0  0  0  0
  2  9  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12667

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC1=CC(=CC=N1)C(N)=S

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2S/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6H,2-3H2,1H3,(H2,10,12)

> <INCHI_KEY>
VRDIULHPQTYCLN-UHFFFAOYSA-N

> <FORMULA>
C9H12N2S

> <MOLECULAR_WEIGHT>
180.27

> <EXACT_MASS>
180.072119568

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00918944376810581

> <JCHEM_AVERAGE_POLARIZABILITY>
20.093691362756367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-propylpyridine-4-carbothioamide

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
1.7725579486666665

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.889585365299848

> <JCHEM_PKA_STRONGEST_BASIC>
4.967911909103803

> <JCHEM_POLAR_SURFACE_AREA>
38.91

> <JCHEM_REFRACTIVITY>
54.78979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
incyclinide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB12667

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Protionamide

> <SYNONYMS>
Prothionamide; Protionamida; Protionamide; Protionamidum

> <INTERNATIONAL_BRANDS>
Ektebin; Peteha; Trevintix

$$$$