Mrv2304 09082321552D          

 31 33  0  0  1  0            999 V2000
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   -0.4529    3.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404    2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529    1.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404    1.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529    0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0404   -0.2549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4529   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779   -0.9694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779   -0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779   -1.7944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0146    1.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -1.7070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -3.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347   -2.1486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2695   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -1.7070    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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
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 30 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DB18075

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=CC(=CC=C1OC)[C@@H](CS(C)(=O)=O)N1C(=O)C2=CSC(NC(C)=O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2O7S2/c1-5-29-16-8-12(6-7-15(16)28-3)14(10-31(4,26)27)22-19(24)13-9-30-18(21-11(2)23)17(13)20(22)25/h6-9,14H,5,10H2,1-4H3,(H,21,23)/t14-/m1/s1

> <INCHI_KEY>
PRSNGWLHNWGOKD-CQSZACIVSA-N

> <FORMULA>
C20H22N2O7S2

> <MOLECULAR_WEIGHT>
466.52

> <EXACT_MASS>
466.086843404

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.011025217352623866

> <JCHEM_AVERAGE_POLARIZABILITY>
46.43090881565979

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methanesulfonylethyl]-4,6-dioxo-4H,5H,6H-thieno[3,4-c]pyrrol-1-yl}acetamide

> <JCHEM_LOGP>
1.2566455376666676

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.71321151293177

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9519127713099245

> <JCHEM_POLAR_SURFACE_AREA>
119.07999999999998

> <JCHEM_REFRACTIVITY>
115.36539999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-{5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methanesulfonylethyl]-4,6-dioxothieno[3,4-c]pyrrol-1-yl}acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18075

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Mufemilast

$$$$