9911482
  -OEChem-05082116093D

 51 53  0     0  0  0  0  0  0999 V2000
    2.2922    1.3600    0.7182 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840    3.6442   -0.9148 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707   -1.3170    1.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4727    0.5583    1.6171 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200    2.1353    1.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999   -0.0633   -0.6093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5282    0.9559    2.2957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1351    1.0425   -0.3623 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531    0.3737   -0.5926 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162   -2.4183    1.1423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0545   -0.0128   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945    2.5260    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6018   -0.4361   -1.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4233   -0.6409    0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448    2.2788   -0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8869   -2.1159   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5181   -1.4877   -1.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3396   -1.6927    0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7340    0.9808   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286   -0.8138   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921    3.9172    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4717   -1.5170   -0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272    0.2176   -2.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734   -0.2233    2.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9429   -2.5180   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482    4.6408   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8663   -3.2403   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8221   -1.3035   -2.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9013   -3.5965   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7092   -1.2342    3.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491    1.9573   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9487   -1.8202   -2.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284    0.8469   -1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6533   -2.1837    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    4.3817    0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4191    1.2949   -2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1685    0.0472   -3.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8064   -0.1782   -3.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043    5.7072   -0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8285   -3.7798   -1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6491   -3.9689    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8813   -2.8573   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580   -2.1597   -2.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4614   -0.4210   -2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9227   -1.1490   -2.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8398   -3.1842   -0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1388   -4.1859    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4922   -4.2788   -1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748   -0.9241    3.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250   -1.2736    3.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4669   -2.2239    2.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 26  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  6 19  2  0  0  0  0
  7 24  2  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 31  1  0  0  0  0
  9 20  1  0  0  0  0
  9 33  1  0  0  0  0
 10 25  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 21  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  2  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 32  1  0  0  0  0
 18 34  1  0  0  0  0
 20 22  2  0  0  0  0
 21 26  2  0  0  0  0
 21 35  1  0  0  0  0
 22 25  1  0  0  0  0
 22 28  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 30  1  0  0  0  0
 25 29  1  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05407

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IAYNHDZSSDUYHY-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$