23582412
  -OEChem-10051722393D

 46 48  0     0  0  0  0  0  0999 V2000
    4.5071    1.8871   -1.0800 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -3.0745    0.0382 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420   -2.9937    1.8074 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   -3.2297   -0.1543 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2409    0.9685   -1.9390 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967    3.1367   -1.6273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7269   -0.1816   -3.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683    0.8990   -2.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3457   -0.6856    0.9047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565    1.0692    2.5034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9839   -1.2129   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767   -1.1379    1.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1608   -0.5193   -0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0952    0.3362    1.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2413    0.4666    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749   -0.4011    0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1572   -0.7590   -1.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110   -1.0827    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4123   -2.3367   -0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942    0.9840    0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1578    1.4672    1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862    1.0058   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2667   -0.3792   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499    1.6875    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201   -2.5652    0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8562    2.2560    2.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744    2.0167    2.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8633    0.0658   -2.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5591    2.3129    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700   -0.9501    2.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0453   -2.2225    1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1597   -0.4903   -1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798   -1.8159   -1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391   -2.0636   -1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985   -3.2282   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0494   -2.6161   -1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1509    1.5708    0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0730    1.6300    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1547   -0.9098   -0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9715    2.7671   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5328    3.0420    2.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4231    2.6224    3.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8992    1.3958    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9983    2.9368    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4154    2.8673   -0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5365    0.3745   -4.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 22  1  0  0  0  0
  1 29  1  0  0  0  0
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 29 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12011

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(CC(O)=O)C2=CC=CN=C2N1CC1=CC=C(C=C1C(F)(F)F)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H17F3N2O4S/c1-11-15(9-17(25)26)14-4-3-7-23-18(14)24(11)10-12-5-6-13(29(2,27)28)8-16(12)19(20,21)22/h3-8H,9-10H2,1-2H3,(H,25,26)

> <INCHI_KEY>
GFPPXZDRVCSVNR-UHFFFAOYSA-N

> <FORMULA>
C19H17F3N2O4S

> <MOLECULAR_WEIGHT>
426.41

> <EXACT_MASS>
426.086112698

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.6560275540777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1-{[4-methanesulfonyl-2-(trifluoromethyl)phenyl]methyl}-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.2678737182571616

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.696909068595307

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.394854844362116

> <JCHEM_PKA_STRONGEST_BASIC>
3.7308082005128207

> <JCHEM_POLAR_SURFACE_AREA>
89.26

> <JCHEM_REFRACTIVITY>
100.88409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1-{[4-methanesulfonyl-2-(trifluoromethyl)phenyl]methyl}-2-methylpyrrolo[2,3-b]pyridin-3-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$