91754484
  -OEChem-12152013033D

 38 40  0     1  0  0  0  0  0999 V2000
    3.7292    1.9421   -0.3877 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574   -3.4952    0.7790 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8093   -2.7769   -0.9934 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9689    0.9346    1.4459 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -1.0908   -0.9876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3573   -0.2856    1.6893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8018    3.3338    0.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8056    1.0244   -0.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6572   -0.5229   -3.7286 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915   -1.1954    0.2348 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0787   -0.1056    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956   -2.4381    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623   -2.1048    1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768   -0.6222    0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2305    1.2533    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946    0.2085    1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508    2.0961    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0530    1.5775    0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686    1.9505   -2.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132   -0.0889    0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064   -0.3110   -0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830    0.3314    1.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6696   -0.1129   -1.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8460    0.5297    0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8393    0.3075   -0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627   -0.3391   -2.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7945   -1.1988    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1189   -2.3426    2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732   -2.6161    0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    3.1684    0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683    2.2641    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3318   -1.8946   -1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331    2.5978   -2.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008    0.9363   -2.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4959    2.3457   -2.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6051   -0.6556   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6939    0.5066    2.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7539    0.4669   -1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  1  0  0  0  0
  5 32  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  9 26  3  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 25 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16055

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CS(=O)(=O)C1=C2[C@H](O)C(F)(F)CC2=C(OC2=CC(=CC(F)=C2)C#N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H12F3NO4S/c1-26(23,24)14-3-2-13(12-7-17(19,20)16(22)15(12)14)25-11-5-9(8-21)4-10(18)6-11/h2-6,16,22H,7H2,1H3/t16-/m0/s1

> <INCHI_KEY>
ONBSHRSJOPSEGS-INIZCTEOSA-N

> <FORMULA>
C17H12F3NO4S

> <MOLECULAR_WEIGHT>
383.34

> <EXACT_MASS>
383.043913533

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.23723427893613e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
33.387671990864064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(1S)-2,2-difluoro-1-hydroxy-7-methanesulfonyl-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.116886723333333

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.202874494917552

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.48981991894067

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7279867432075062

> <JCHEM_POLAR_SURFACE_AREA>
87.39000000000001

> <JCHEM_REFRACTIVITY>
86.81450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-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

$$$$