609
  Mrv0541 02231214482D          

 11 11  0  0  0  0            999 V2000
    2.3644    1.6005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  2  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00609

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=NC=CC(=C1)C(N)=S

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)

> <INCHI_KEY>
AEOCXXJPGCBFJA-UHFFFAOYSA-N

> <FORMULA>
C8H10N2S

> <MOLECULAR_WEIGHT>
166.243

> <EXACT_MASS>
166.05646902

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.009965420885140384

> <JCHEM_AVERAGE_POLARIZABILITY>
17.986665893204293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethylpyridine-4-carbothioamide

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.3279892836666667

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.893969906382242

> <JCHEM_PKA_STRONGEST_BASIC>
5.003405413328415

> <JCHEM_POLAR_SURFACE_AREA>
38.91

> <JCHEM_REFRACTIVITY>
50.1888

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00609

> <SECONDARY_ACCESSION_NUMBERS>
APRD00961

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ethionamide

> <SYNONYMS>
2-ethyl-4-thiopyridylamide; 2-ethylthioisonicotinamide; ETH; Ethinamide; Ethionamide; Ethionamidum; Ethioniamide; Ethylisothiamide; Ethyonomide; Etionamid; Etionamida; Etionamide; Etioniamid; ETP

> <PRODUCTS>
Trecator

> <INTERNATIONAL_BRANDS>
Ethatyl; Ethide; Ethiokox; Ethomid; Etionamida; Etomid; Eton; Etyomid; Myobid; Trecator-SC; Tubermin

$$$$