Mrv1909 05201915142D          

 34 37  0  0  0  0            999 V2000
    4.2135   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9115    0.3960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865    1.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9671    1.1874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192    1.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1067    2.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2997    2.3434    0.0000 S   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  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
  6 14  1  0  0  0  0
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 15 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
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  5 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15325

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)CN(C1=CC2=C(CCC2)C=C1OCC1=CC=C(C=C1C)C(O)=O)S(=O)(=O)C1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C25H28N2O5S2/c1-16(2)14-27(34(30,31)25-26-9-10-33-25)22-12-18-5-4-6-19(18)13-23(22)32-15-21-8-7-20(24(28)29)11-17(21)3/h7-13,16H,4-6,14-15H2,1-3H3,(H,28,29)

> <INCHI_KEY>
ALLLQQUASFFEKP-UHFFFAOYSA-N

> <FORMULA>
C25H28N2O5S2

> <MOLECULAR_WEIGHT>
500.63

> <EXACT_MASS>
500.143964358

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
52.52523465265149

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-4-[({6-[N-(2-methylpropyl)1,3-thiazole-2-sulfonamido]-2,3-dihydro-1H-inden-5-yl}oxy)methyl]benzoic acid

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
6.017424817

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.065098451780623

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7626570289479162

> <JCHEM_POLAR_SURFACE_AREA>
96.8

> <JCHEM_REFRACTIVITY>
132.46719999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15325

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
ONO-8539

$$$$