730
  Mrv0541 02231214572D          

 14 16  0  0  0  0            999 V2000
    6.4356    0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596    0.5014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -0.8265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6510   -0.8300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1661   -0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6510    0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4356   -0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00730

> <DATABASE_NAME>
drugbank

> <SMILES>
N1C2=CC=CC=C2N=C1C1=CSC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)

> <INCHI_KEY>
InChIKey=WJCNZQLZVWNLKY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.02122404273486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
201.036067929

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H7N3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1,3-thiazol-4-yl)-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.328917354333333

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MASS>
201.248

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.276095741722969

> <JCHEM_PKA_STRONGEST_BASIC>
4.07578078004297

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
64.90650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiabendazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00730

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Thiabendazole

> <SYNONYMS>
TBDZ; TBZ; Tiabendazole

> <BRANDS>
Mintezol

$$$$