Mrv1652310201622582D          

 26 29  0  0  0  0            999 V2000
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   -0.6674   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744   -2.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264   -3.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715   -4.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645   -4.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8974   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619   -5.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2586   -5.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334   -3.2300    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
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  2 10  1  0  0  0  0
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 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
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 25 26  2  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11900

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(CC2=CC=C3C=CC=CC3=N2)C2=CC(F)=CC=C2N1CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H17FN2O2/c1-13-17(11-16-8-6-14-4-2-3-5-19(14)23-16)18-10-15(22)7-9-20(18)24(13)12-21(25)26/h2-10H,11-12H2,1H3,(H,25,26)

> <INCHI_KEY>
FATGTHLOZSXOBC-UHFFFAOYSA-N

> <FORMULA>
C21H17FN2O2

> <MOLECULAR_WEIGHT>
348.377

> <EXACT_MASS>
348.127405958

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.76301808498093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{5-fluoro-2-methyl-3-[(quinolin-2-yl)methyl]-1H-indol-1-yl}acetic acid

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
3.643753616267452

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.445733772622142

> <JCHEM_PKA_STRONGEST_BASIC>
3.8433483064877216

> <JCHEM_POLAR_SURFACE_AREA>
55.120000000000005

> <JCHEM_REFRACTIVITY>
96.7266

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11900

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
OC-459

$$$$