135511704
  -OEChem-12152013043D

 45 46  0     1  0  0  0  0  0999 V2000
   -3.5880    1.4321   -1.5691 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9118    1.6737    0.8207 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980   -1.2515    0.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0036    1.2294    1.9857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956   -2.5169    0.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    0.2677    0.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2222    0.4765    0.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0853   -0.4494    0.1545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3935    0.1599   -0.1544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3171    0.9261   -1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4417   -0.9483   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246    0.1440   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156    1.0639    1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020   -0.2393   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3454   -1.5524   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.7334   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864   -0.9196   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013   -1.8925    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298    0.3934   -0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552   -0.2074   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456   -0.7684    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9266   -0.2027    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8966    0.9425   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1781    1.5058   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5226    0.2760   -2.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9766    1.7962   -1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1659   -1.7090   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4294   -0.5589   -0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5404   -1.4565    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517    1.7705   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852   -2.9135    0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420    1.2006   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099    0.2004   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922    0.6000    0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1405    2.2670    1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354   -1.5915   -0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7235   -1.1718    1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8606   -3.3610    0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0374   -0.5965    1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1499   -1.0185   -0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6662    1.7645    0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7962    1.3267   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1739    1.0949    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1355    1.8617   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0080    2.3363    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 35  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4 13  2  0  0  0  0
  5 15  1  0  0  0  0
  5 38  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
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 24 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16069

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YASYAEVZKXPYIZ-MRXNPFEDSA-N/SDF?record_type=3d

> <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

$$$$