Mrv1909 03222119442D          

 31 33  0  0  1  0            999 V2000
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   -5.2026   -7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8670   -6.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3519   -5.9586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0164   -5.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4288   -4.4905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8768   -3.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0484   -3.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1232   -4.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087   -3.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942   -4.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9798   -3.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653   -4.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653   -5.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9798   -5.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942   -5.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9798   -6.2754    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508   -5.4504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508   -6.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1637   -6.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781   -6.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781   -5.4504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2093   -5.0334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2493   -4.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7343   -5.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5548   -4.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8903   -4.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4054   -3.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5849   -3.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1000   -2.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925   -6.6878    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 23  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 21 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03312

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC\N=C1/S\C(=C/C2=CC=C(OCCC(O)=O)C(Cl)=C2)C(=O)N1C1=CC=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C23H23ClN2O4S/c1-3-11-25-23-26(18-7-5-4-6-15(18)2)22(29)20(31-23)14-16-8-9-19(17(24)13-16)30-12-10-21(27)28/h4-9,13-14H,3,10-12H2,1-2H3,(H,27,28)/b20-14-,25-23-

> <INCHI_KEY>
FRZRSUFHBQCZSJ-WBUAKJRLSA-N

> <FORMULA>
C23H23ClN2O4S

> <MOLECULAR_WEIGHT>
458.96

> <EXACT_MASS>
458.1067061

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994990862344953

> <JCHEM_AVERAGE_POLARIZABILITY>
48.764699041459416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-chloro-4-{[(2Z,5Z)-3-(2-methylphenyl)-4-oxo-2-(propylimino)-1,3-thiazolidin-5-ylidene]methyl}phenoxy)propanoic acid

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
5.522052262666667

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.699982384412036

> <JCHEM_PKA_STRONGEST_BASIC>
0.9103525938170983

> <JCHEM_POLAR_SURFACE_AREA>
79.20000000000002

> <JCHEM_REFRACTIVITY>
124.2149

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-(2-chloro-4-{[(2Z,5Z)-3-(2-methylphenyl)-4-oxo-2-(propylimino)-1,3-thiazolidin-5-ylidene]methyl}phenoxy)-2-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03312

> <NAME>
Ponesimod M13 Metabolite (ACT-338275)

$$$$