Mrv1652302241718332D          

 20 20  0  0  0  0            999 V2000
   -0.8152    3.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152    3.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008    2.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008    1.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152    1.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6137    1.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6137    0.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811    0.0718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111   -1.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2012   -0.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537    0.0718    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837   -1.3803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0518   -2.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331   -2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2536   -2.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5891   -1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042   -1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658    0.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002351

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCOC(=O)\C=C1/SC(N2CCCCC2)C(=O)N1C

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N2O3S.ClH/c1-3-18-11(16)9-10-14(2)12(17)13(19-10)15-7-5-4-6-8-15;/h9,13H,3-8H2,1-2H3;1H/b10-9-;

> <INCHI_KEY>
AOHAFCXGDWOODX-KVVVOXFISA-N

> <FORMULA>
C13H21ClN2O3S

> <MOLECULAR_WEIGHT>
320.83

> <EXACT_MASS>
320.0961414

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.570650946212755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-[(2Z)-3-methyl-4-oxo-5-(piperidin-1-yl)-1,3-thiazolidin-2-ylidene]acetate hydrochloride

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
1.9228851623333327

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.3464064464534165

> <JCHEM_POLAR_SURFACE_AREA>
49.85

> <JCHEM_REFRACTIVITY>
85.49700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl [(2Z)-3-methyl-4-oxo-5-(piperidin-1-yl)-1,3-thiazolidin-2-ylidene]acetate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002351

> <NAME>
Etozolin hydrochloride

> <DRUG_DRUGBANK_ID>
DB08982

> <DRUG_NAME>
Etozoline

> <CAS_NUMBER>
53-90-7

> <UNII>
92BYI8Y56J

$$$$