Mrv1652310211601192D          

 32 35  0  0  0  0            999 V2000
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    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -7.9099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -8.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -8.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -7.9099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -9.3620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -9.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318   -9.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962  -10.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757  -10.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908  -10.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811  -11.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016  -11.2781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865  -11.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9070  -11.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919  -12.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564  -13.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359  -13.3666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510  -12.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5413  -13.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3618  -13.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8467  -14.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5112  -15.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6907  -15.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9961  -15.9501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3286  -16.4351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6635  -15.4652    0.0000 C   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  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12627

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1=NOC(=N1)N1CCC(COC2=CC=C(N=C2)C2=CC=C(C=C2)S(C)(=O)=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N4O4S/c1-16(2)22-25-23(31-26-22)27-12-10-17(11-13-27)15-30-19-6-9-21(24-14-19)18-4-7-20(8-5-18)32(3,28)29/h4-9,14,16-17H,10-13,15H2,1-3H3

> <INCHI_KEY>
AYJRTVVIBJSSKN-UHFFFAOYSA-N

> <FORMULA>
C23H28N4O4S

> <MOLECULAR_WEIGHT>
456.56

> <EXACT_MASS>
456.183126572

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
50.71978952134297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-methanesulfonylphenyl)-5-({1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl}methoxy)pyridine

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
4.108643160333334

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.687911901169624

> <JCHEM_PKA_STRONGEST_BASIC>
3.7058249353629265

> <JCHEM_POLAR_SURFACE_AREA>
98.41999999999999

> <JCHEM_REFRACTIVITY>
123.8149

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[1-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy}-2-(4-methanesulfonylphenyl)pyridine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12627

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
GSK-1292263

$$$$