Mrv1909 12021903282D          

 38 41  0  0  0  0            999 V2000
   -0.4339   -0.7787    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162   -2.2268    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502   -1.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180   -0.5224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287   -1.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6143   -3.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5037   -4.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5912    2.3579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543    4.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038    3.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902   -1.5629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902   -2.8907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2662   -2.2268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708   -1.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087   -2.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708   -2.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776    0.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287   -2.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853   -1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853   -3.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537   -2.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8997   -2.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8997   -1.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2662   -3.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6296    0.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7286    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912   -3.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5037   -2.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859    0.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722    1.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537   -4.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    1.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912   -2.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3287   -2.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3287   -2.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3287   -4.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403    2.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966    3.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2  5  2  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  6 22  1  0  0  0  0
  6 35  1  0  0  0  0
  7 27  1  0  0  0  0
  7 36  1  0  0  0  0
  8 32  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 38  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 21  2  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 25  2  0  0  0  0
 17 26  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 27  2  0  0  0  0
 24 31  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 28  1  0  0  0  0
 28 33  2  0  0  0  0
 28 34  1  0  0  0  0
 29 32  2  0  0  0  0
 30 32  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13135

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=C(C=C1)N(C(=N2)S(=O)CC1=NC=C(C)C(OC)=C1C)S(=O)(=O)C1=CC=C(OCC(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H25N3O8S2/c1-15-12-26-21(16(2)24(15)35-4)14-37(31)25-27-20-11-18(34-3)7-10-22(20)28(25)38(32,33)19-8-5-17(6-9-19)36-13-23(29)30/h5-12H,13-14H2,1-4H3,(H,29,30)

> <INCHI_KEY>
PPCGSVWOZKNPCX-UHFFFAOYSA-N

> <FORMULA>
C25H25N3O8S2

> <MOLECULAR_WEIGHT>
559.61

> <EXACT_MASS>
559.108307125

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
56.90279562677355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4-({5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazol-1-yl}sulfonyl)phenoxy]acetic acid

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
1.0401964315548806

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.735389427524842

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.50248196752811

> <JCHEM_PKA_STRONGEST_BASIC>
4.77489638488995

> <JCHEM_POLAR_SURFACE_AREA>
146.91000000000003

> <JCHEM_REFRACTIVITY>
139.2304

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1,3-benzodiazol-1-ylsulfonyl}phenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13135

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AGN-201904

$$$$