Mrv1909 03022020172D          

  9  9  0  0  0  0            999 V2000
   -0.4237    0.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786   -0.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3608    0.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911    0.9685    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -0.3010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1937   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739    0.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586    0.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586    0.4413    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5  8  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06470

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(CCCl)SC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3

> <INCHI_KEY>
PCLITLDOTJTVDJ-UHFFFAOYSA-N

> <FORMULA>
C6H8ClNS

> <MOLECULAR_WEIGHT>
161.65

> <EXACT_MASS>
161.0065981

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00014987573572874323

> <JCHEM_AVERAGE_POLARIZABILITY>
16.144646029828824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(2-chloroethyl)-4-methyl-1,3-thiazole

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
1.7717514789999997

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.175796423114376

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
40.374300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rabeximod

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06470

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Clomethiazole

> <SYNONYMS>
Clomethiazole; Clomethiazolum; Clometiazol

> <INTERNATIONAL_BRANDS>
Zendra

> <SALTS>
Clomethiazole hydrochloride

$$$$