91810688
  -OEChem-12072317213D

 43 45  0     0  0  0  0  0  0999 V2000
   -0.1980   -1.2763    1.1674 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1915    2.2658   -0.4277 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5050   -1.5816   -1.4961 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3992   -0.9277   -0.6344 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3932    0.3063   -2.1313 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1710    0.6247   -0.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8126    0.9728   -1.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1412    3.5285   -1.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5578    2.1278    0.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1124    2.4438    0.5266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275   -2.3927    0.8789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4869   -0.3557    0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0751    0.8907    2.2836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679   -2.1337    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7545   -0.8565   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421    0.5901    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8335    0.4886    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4018    0.3616    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8383   -1.3016    0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8703   -0.2779   -0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1486    0.7099    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0433   -2.8841    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0610   -1.0129   -0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097    0.1531   -1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1438   -2.2928   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4280    1.0216    1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654    1.0992    2.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4402    0.2102    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1943   -0.5013   -1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023    1.1239    1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037    0.4872   -0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458   -3.2392    1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1051   -3.8773    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9372   -0.5869   -1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9172   -0.7661   -1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613    0.9750   -1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4045   -0.0243   -1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0809   -2.8407   -0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4259    1.2328    2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5288    1.3457    3.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    1.0906    0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3382   -0.4915    0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3481    4.4067   -1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 29  1  0  0  0  0
  4 29  1  0  0  0  0
  5 29  1  0  0  0  0
  6 21  1  0  0  0  0
  6 28  1  0  0  0  0
  7 20  1  0  0  0  0
  8 43  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  2  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 21  2  0  0  0  0
 17 24  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 20 23  2  0  0  0  0
 21 26  1  0  0  0  0
 22 25  2  0  0  0  0
 22 33  1  0  0  0  0
 23 25  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 27  2  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
 28 29  1  0  0  0  0
 28 41  1  0  0  0  0
 28 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03757

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(CSC2=NC3=C(N2)C(OS(O)(=O)=O)=CC=C3)N=CC=C1OCC(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C16H14F3N3O5S2/c1-9-11(20-6-5-12(9)26-8-16(17,18)19)7-28-15-21-10-3-2-4-13(14(10)22-15)27-29(23,24)25/h2-6H,7-8H2,1H3,(H,21,22)(H,23,24,25)

> <INCHI_KEY>
KMFXPGJBUJZLEE-UHFFFAOYSA-N

> <FORMULA>
C16H14F3N3O5S2

> <MOLECULAR_WEIGHT>
449.42

> <EXACT_MASS>
449.0326974

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0020502723837197

> <JCHEM_AVERAGE_POLARIZABILITY>
40.03250459843531

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-({[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl}sulfanyl)-1H-1,3-benzodiazol-7-yl]oxidanesulfonic acid

> <JCHEM_LOGP>
0.7061940176215213

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.073591474936347

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.6768687690206

> <JCHEM_PKA_STRONGEST_BASIC>
6.085714660384046

> <JCHEM_POLAR_SURFACE_AREA>
114.4

> <JCHEM_REFRACTIVITY>
98.20900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[2-({[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl}sulfanyl)-3H-1,3-benzodiazol-4-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$