Mrv1652310211605202D          

 31 33  0  0  1  0            999 V2000
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    5.0605   -5.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -5.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7749   -4.6221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7749   -3.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -3.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460   -3.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315   -3.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315   -2.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460   -2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -2.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171   -2.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -2.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881   -2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7737   -2.5596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874   -3.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5321   -2.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4946    0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4615   -0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4508    1.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005   -3.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4894   -5.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -4.6221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4894   -5.8596    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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
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 15 19  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
  4 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13115

> <DATABASE_NAME>
drugbank

> <SMILES>
CCO[C@@H](CC1=CC=C(OCCN2C(C)=CC=C2C2=CC=C(SC)C=C2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H29NO4S/c1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)/t24-/m0/s1

> <INCHI_KEY>
MRWFZSLZNUJVQW-DEOSSOPVSA-N

> <FORMULA>
C25H29NO4S

> <MOLECULAR_WEIGHT>
439.57

> <EXACT_MASS>
439.181729592

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
48.69426825557113

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-ethoxy-3-[4-(2-{2-methyl-5-[4-(methylsulfanyl)phenyl]-1H-pyrrol-1-yl}ethoxy)phenyl]propanoic acid

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
5.5270460403333335

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7295263689862836

> <JCHEM_PKA_STRONGEST_BASIC>
-4.124302050780249

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
126.0886

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-ethoxy-3-[4-(2-{2-methyl-5-[4-(methylsulfanyl)phenyl]pyrrol-1-yl}ethoxy)phenyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13115

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Saroglitazar

> <SYNONYMS>
Saroglitazar; Saroglitazarum

> <INTERNATIONAL_BRANDS>
Lipaglyn

> <SALTS>
Saroglitazar magnesium

$$$$