Mrv1909 12152018042D          

 24 25  0  0  1  0            999 V2000
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563   -6.2644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3083   -6.8775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8603   -6.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8958   -7.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0888   -7.4205    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9757   -7.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7294   -7.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8895   -8.1829    0.0000 O   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB16069

> <DATABASE_NAME>
drugbank

> <SMILES>
COCCOCCOC1=CC(O)=C(C=C1)C1=N[C@](C)(CS1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO6S/c1-16(15(19)20)10-24-14(17-16)12-4-3-11(9-13(12)18)23-8-7-22-6-5-21-2/h3-4,9,18H,5-8,10H2,1-2H3,(H,19,20)/t16-/m1/s1

> <INCHI_KEY>
YASYAEVZKXPYIZ-MRXNPFEDSA-N

> <FORMULA>
C16H21NO6S

> <MOLECULAR_WEIGHT>
355.41

> <EXACT_MASS>
355.108958574

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0001762778229109

> <JCHEM_AVERAGE_POLARIZABILITY>
37.53615799900708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-2-{2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl}-4-methyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.5539973763333332

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.5298960080349

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0779009277940936

> <JCHEM_PKA_STRONGEST_BASIC>
0.5265770550209771

> <JCHEM_POLAR_SURFACE_AREA>
97.58000000000001

> <JCHEM_REFRACTIVITY>
90.64129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16069

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
SP-420

$$$$