Mrv1652310201623082D          

 31 34  0  0  0  0            999 V2000
    5.7805    7.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2956    6.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4751    6.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6311    6.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1462    5.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4818    4.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9968    3.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764    3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408    4.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3257    5.4206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464    2.5474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115    2.5474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664    3.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989   -2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960   -1.5541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3022    4.4945    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
  6 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11987

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)OC1=C(Cl)C=C(C=N1)C1=NC(=NO1)C1=C2C=CN(CCCC(O)=O)C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21ClN4O4/c1-13(2)30-22-17(23)11-14(12-24-22)21-25-20(26-31-21)16-5-3-6-18-15(16)8-10-27(18)9-4-7-19(28)29/h3,5-6,8,10-13H,4,7,9H2,1-2H3,(H,28,29)

> <INCHI_KEY>
NFIGDBFIDKDNIG-UHFFFAOYSA-N

> <FORMULA>
C22H21ClN4O4

> <MOLECULAR_WEIGHT>
440.88

> <EXACT_MASS>
440.1251329

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
46.39376769780689

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(4-{5-[5-chloro-6-(propan-2-yloxy)pyridin-3-yl]-1,2,4-oxadiazol-3-yl}-1H-indol-1-yl)butanoic acid

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
5.067871891333333

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.616091131127135

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3509228939875285

> <JCHEM_POLAR_SURFACE_AREA>
103.27

> <JCHEM_REFRACTIVITY>
137.30100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{4-[5-(5-chloro-6-isopropoxypyridin-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11987

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
GSK-2018682

$$$$