Mrv1909 05082120092D          

 30 32  0  0  0  0            999 V2000
    0.3533   -2.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525   -2.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0655   -3.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825   -2.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805   -2.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0642   -1.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627   -1.6506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627   -0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514   -0.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1790   -0.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2701    0.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0802    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4942    0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9400   -0.5739    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589    1.0634    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589    2.0051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552    2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0094    2.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5617    2.6957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506    3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0627   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4942   -3.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2674    3.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554    4.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478    0.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    1.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626   -3.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641   -4.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0764   -2.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 17  2  0  0  0  0
  6 22  1  0  0  0  0
  4 23  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 15 26  2  0  0  0  0
 15 27  2  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB05407

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)C1=C(NC(=O)C2=C(C=CS2)S(=O)(=O)NC2=C(C)C(C)=NO2)C(C)=CC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N3O5S2/c1-10-8-11(2)17(15(9-10)14(5)24)21-19(25)18-16(6-7-29-18)30(26,27)23-20-12(3)13(4)22-28-20/h6-9,23H,1-5H3,(H,21,25)

> <INCHI_KEY>
IAYNHDZSSDUYHY-UHFFFAOYSA-N

> <FORMULA>
C20H21N3O5S2

> <MOLECULAR_WEIGHT>
447.52

> <EXACT_MASS>
447.092263136

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9809591390090197

> <JCHEM_AVERAGE_POLARIZABILITY>
45.025890967951455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-acetyl-4,6-dimethylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxamide

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.7987955426666664

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.968120617696721

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.288093800353982

> <JCHEM_PKA_STRONGEST_BASIC>
1.6611186948434478

> <JCHEM_POLAR_SURFACE_AREA>
118.36999999999998

> <JCHEM_REFRACTIVITY>
116.12679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mitoquinone cation mesylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05407

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
TBC-3711

$$$$