Mrv1652310201623112D          

 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
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   -5.4289   -4.4905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8781   -5.4504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1637   -7.5129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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  7  8  2  0  0  0  0
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  9 24  1  0  0  0  0
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  6 25  1  0  0  0  0
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 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12016

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC\N=C1/S\C(=C/C2=CC=C(OC[C@H](O)CO)C(Cl)=C2)C(=O)N1C1=CC=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C23H25ClN2O4S/c1-3-10-25-23-26(19-7-5-4-6-15(19)2)22(29)21(31-23)12-16-8-9-20(18(24)11-16)30-14-17(28)13-27/h4-9,11-12,17,27-28H,3,10,13-14H2,1-2H3/b21-12-,25-23-/t17-/m1/s1

> <INCHI_KEY>
LPAUOXUZGSBGDU-STDDISTJSA-N

> <FORMULA>
C23H25ClN2O4S

> <MOLECULAR_WEIGHT>
460.97

> <EXACT_MASS>
460.1223562

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
49.66932247004187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z,5Z)-5-({3-chloro-4-[(2R)-2,3-dihydroxypropoxy]phenyl}methylidene)-3-(2-methylphenyl)-2-(propylimino)-1,3-thiazolidin-4-one

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
4.486619264

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.562414473659508

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.624218257738772

> <JCHEM_PKA_STRONGEST_BASIC>
0.9110585324442653

> <JCHEM_POLAR_SURFACE_AREA>
82.36000000000001

> <JCHEM_REFRACTIVITY>
125.6857

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,5Z)-5-({3-chloro-4-[(2R)-2,3-dihydroxypropoxy]phenyl}methylidene)-3-(2-methylphenyl)-2-(propylimino)-1,3-thiazolidin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12016

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ponesimod

> <SYNONYMS>
Ponesimod

> <PRODUCTS>
Ponvory

> <INTERNATIONAL_BRANDS>
Ponvory

$$$$