Mrv1652306111721522D          

 20 21  0  0  0  0            999 V2000
    3.2251    0.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405    0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896   -2.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691   -2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2251   -1.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841   -1.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7402   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297    1.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428    0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6897    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348   -0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223    1.2665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9197   -0.6704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8712   -0.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743    1.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274    0.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098   -0.0029    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6012    1.8435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14  2  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  2  0  0  0  0
 17 12  2  0  0  0  0
 18  3  1  0  0  0  0
 18 11  1  0  0  0  0
 19 10  1  0  0  0  0
 19 13  1  0  0  0  0
 20  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08982

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(C(=O)OCC)=C1\SC(N2CCCCC2)C(=O)N1C

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N2O3S/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/b10-9-

> <INCHI_KEY>
ZCKKHYXUQFTBIK-KTKRTIGZSA-N

> <FORMULA>
C13H20N2O3S

> <MOLECULAR_WEIGHT>
284.37

> <EXACT_MASS>
284.119463686

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
30.34893326566953

> <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

> <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>
49.85000000000001

> <JCHEM_REFRACTIVITY>
85.49699999999999

> <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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08982

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Etozoline

> <SALTS>
Etozolin hydrochloride

$$$$