16741245
  -OEChem-10051721013D

 49 50  0     1  0  0  0  0  0999 V2000
    2.2166    1.0377   -2.8757 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149    2.7973    0.1263 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6996   -1.7532   -1.4599 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8253   -2.8518    0.4147 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6358   -2.4426   -0.7280 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3688   -0.9412    1.6011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728    3.5683   -1.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860    3.4476    1.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0029    0.0532    2.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1752   -1.2612    0.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886    0.3674   -0.1976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5468   -2.9295   -0.0335 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6331   -0.6218    0.4199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3257    2.0824    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191    1.4965    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986    0.9475   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855   -0.0298    0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2589    1.8627   -1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    1.7311    1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471   -1.9232   -0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4474    0.3923   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289    1.2916   -1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6295    1.1602    1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6253    1.0704   -1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5247    0.9391    1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9977   -0.5291    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5739    0.0478   -1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4731   -0.0836    1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9859   -1.5959    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1307   -3.2778   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4741   -4.0523   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735    2.1290   -2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798    1.8853    2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5182    1.3457    0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0102    0.5934   -1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4745    0.0394   -0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8506    0.2231   -1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0804    0.9202    2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019    1.4990   -2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223    1.2681    2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9741   -0.2937   -2.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7948   -0.5278    2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5747   -0.1095    2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9741   -3.8353   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8771   -3.9192    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4587   -2.4201   -0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5085   -3.7074    0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2512   -4.7004    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3479   -4.6103   -0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  1  0  0  0  0
  5 20  1  0  0  0  0
  6 13  1  0  0  0  0
  6 43  1  0  0  0  0
  9 17  2  0  0  0  0
 10 29  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 37  1  0  0  0  0
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 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 24  2  0  0  0  0
 15 25  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 18 22  1  0  0  0  0
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 19 23  2  0  0  0  0
 19 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 23 38  1  0  0  0  0
 24 27  1  0  0  0  0
 24 39  1  0  0  0  0
 25 28  2  0  0  0  0
 25 40  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 30 44  1  0  0  0  0
 30 45  1  0  0  0  0
 30 46  1  0  0  0  0
 31 47  1  0  0  0  0
 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07403

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$