216324
  -OEChem-12152013053D

 31 32  0     0  0  0  0  0  0999 V2000
    0.8980   -2.3956   -0.3737 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296   -0.3539   -2.5279 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0397   -1.1130    2.0511 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095    1.4245    2.2504 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030    2.1811   -2.3148 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933    3.0761    0.0713 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8684   -0.1235   -1.6338 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9462   -3.2860    0.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548   -2.5543   -1.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2563    1.6143    0.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -2.3819    0.7843 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292   -0.7474   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702   -1.3593    0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127    0.0734   -1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265   -0.3127    0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242    0.9861    1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105    1.3722   -1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1514   -1.2363   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591   -0.4832    1.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162    1.8285   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214   -0.2371   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5291    0.5160    1.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101    0.6390    0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8498    2.8729   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188   -2.6585    1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0443   -1.9207   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562   -0.5688    2.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712    1.1951    2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5013    2.7565   -1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0606    3.3150    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7142    3.5425   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 26  1  0  0  0  0
 19 22  2  0  0  0  0
 19 27  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16103

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(F)C=C(NS(=O)(=O)C2=C(F)C(F)=C(F)C(F)=C2F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H7F6NO3S/c1-23-7-3-2-5(4-6(7)14)20-24(21,22)13-11(18)9(16)8(15)10(17)12(13)19/h2-4,20H,1H3

> <INCHI_KEY>
ROZCIVXTLACYNY-UHFFFAOYSA-N

> <FORMULA>
C13H7F6NO3S

> <MOLECULAR_WEIGHT>
371.25

> <EXACT_MASS>
371.005083241

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9407145814864697

> <JCHEM_AVERAGE_POLARIZABILITY>
27.05126304846569

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3,4,5,6-pentafluoro-N-(3-fluoro-4-methoxyphenyl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
3.1594514523333332

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.7994900141985966

> <JCHEM_PKA_STRONGEST_BASIC>
-4.900534465151998

> <JCHEM_POLAR_SURFACE_AREA>
55.4

> <JCHEM_REFRACTIVITY>
70.65180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$