Mrv1652306031606192D          

 21 22  0  0  0  0            999 V2000
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9987    1.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140    1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163    1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    0.3532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    0.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    2.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010    1.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    2.8672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16  3  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  2  0  0  0  0
 18 13  2  0  0  0  0
 19  4  1  0  0  0  0
 19 12  1  0  0  0  0
 20 11  1  0  0  0  0
 20 14  1  0  0  0  0
 21 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13202

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(C(=O)OCC)=C1\SC(N2CCCCC2)C(=O)N1CC

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N2O3S/c1-3-16-11(10-12(17)19-4-2)20-14(13(16)18)15-8-6-5-7-9-15/h10,14H,3-9H2,1-2H3/b11-10-

> <INCHI_KEY>
UAXYBJSAPFTPNB-KHPPLWFESA-N

> <FORMULA>
C14H22N2O3S

> <MOLECULAR_WEIGHT>
298.4

> <EXACT_MASS>
298.13511375

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.525846872963804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.279693117

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.375387503762347

> <JCHEM_POLAR_SURFACE_AREA>
49.85000000000001

> <JCHEM_REFRACTIVITY>
90.24559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13202

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Piprozolin

> <SYNONYMS>
(+-)-Piprozolin; Piprozolin; Piprozolina; Piprozoline; Piprozolinum

$$$$