Mrv1718002031815592D          

 22 21  0  0  0  0            999 V2000
    1.4234    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424   -0.6614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424    0.6614    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471    0.0209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606   -0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5509    0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308    0.3866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4176   -0.0120    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0433   -0.0120    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5509   -0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2725    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2725   -0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9905    0.8171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696    0.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844   -0.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4197    0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8490    0.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1255   -0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4176    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6945   -0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8 17  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  5  1  0  0  0  0
 16  5  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 19  8  1  0  0  0  0
 20  8  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
  6  4  2  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002640

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.CCN(CC)CCOC1=CC2=C(C=C1)N=C(S2)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N3OS.2ClH/c1-5-18(6-2)9-10-19-12-7-8-13-14(11-12)20-15(16-13)17(3)4;;/h7-8,11H,5-6,9-10H2,1-4H3;2*1H

> <INCHI_KEY>
FZNXAQMQVKBXDR-UHFFFAOYSA-N

> <FORMULA>
C15H25Cl2N3OS

> <MOLECULAR_WEIGHT>
366.35

> <EXACT_MASS>
365.109539

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.16051563059165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[2-(diethylamino)ethoxy]-N,N-dimethyl-1,3-benzothiazol-2-amine dihydrochloride

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.4803547950000002

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.281330161545819

> <JCHEM_POLAR_SURFACE_AREA>
28.600000000000005

> <JCHEM_REFRACTIVITY>
85.0101

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimazole dihydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002640

> <NAME>
Dimazole dihydrochloride

> <DRUG_DRUGBANK_ID>
DB13858

> <DRUG_NAME>
Dimazole

> <CAS_NUMBER>
136-96-9

> <UNII>
3LF09TBB5W

$$$$