AZX
  Mrv0541 02241213242D          

 31 32  0  0  0  0            999 V2000
   -4.6311    2.4876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9166    2.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3291    1.3607    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5041    2.7896    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2022    1.6626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7897    2.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6147    0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877    1.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877    0.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732    1.6626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587    1.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443    1.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    1.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587    0.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732    0.0126    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443    0.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    0.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847    0.0126    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6722   -0.7018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972    0.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -0.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -1.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136   -1.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136    0.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281   -0.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281   -1.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426   -1.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570   -1.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426   -2.4624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570   -2.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281   -2.8749    0.0000 C   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  7  1  1  0  0  0
  5  6  1  1  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 24  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 29  1  0  0  0  0
 27 28  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07403

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)C(=O)C1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NC(=O)[C@@](C)(O)C(F)(F)F)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18ClF3N2O5S/c1-18(28,19(21,22)23)17(27)24-15-9-8-13(10-14(15)20)31(29,30)12-6-4-11(5-7-12)16(26)25(2)3/h4-10,28H,1-3H3,(H,24,27)/t18-/m1/s1

> <INCHI_KEY>
DTDZLJHKVNTQGZ-GOSISDBHSA-N

> <FORMULA>
C19H18ClF3N2O5S

> <MOLECULAR_WEIGHT>
478.87

> <EXACT_MASS>
478.057704708

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0035981157001184734

> <JCHEM_AVERAGE_POLARIZABILITY>
42.54823163505942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{3-chloro-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamido]benzenesulfonyl}-N,N-dimethylbenzamide

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.8503982939999997

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.949088764257473

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.44375609799239

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2571834625797154

> <JCHEM_POLAR_SURFACE_AREA>
103.77999999999999

> <JCHEM_REFRACTIVITY>
109.7407

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07403

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(3-CHLORO-4-{[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]AMINO}PHENYL)SULFONYL]-N,N-DIMETHYLBENZAMIDE

$$$$