Mrv1909 03022020192D          

 10  9  0  0  0  0            999 V2000
    4.1451    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    0.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825   -0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220    0.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299    1.1261    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5424   -0.1433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7675   -0.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9351    0.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975    0.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7198    0.5989    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002018

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
OFXYKSLKNMTBHK-UHFFFAOYSA-N

> <FORMULA>
C6H9Cl2NS

> <MOLECULAR_WEIGHT>
198.11

> <EXACT_MASS>
196.9832759

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <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 hydrochloride

> <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>
DBSALT002018

> <NAME>
Clomethiazole hydrochloride

> <DRUG_DRUGBANK_ID>
DB06470

> <DRUG_NAME>
Clomethiazole

> <CAS_NUMBER>
6001-74-7

> <UNII>
85223EMG44

$$$$