Mrv1652310211601172D          

 34 37  0  0  0  0            999 V2000
    0.6655    1.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489    1.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489    0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655   -0.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945   -0.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234   -0.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2379    0.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234   -1.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634   -0.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634   -1.0033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489   -1.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489   -2.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655   -2.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655   -3.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489   -3.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634   -3.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634   -2.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489   -4.7158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185   -5.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636   -5.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614   -5.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164   -5.2008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779   -1.4158    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923   -1.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654   -2.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8904   -0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154   -0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1279    0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8904    0.7276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779    0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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
 15 20  1  0  0  0  0
 18 21  1  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
 24 25  2  0  0  0  0
 21 25  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12623

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)COC1=CC=CC(CN(CC2=CC=C(C=C2)N2C=CC=N2)S(=O)(=O)C2=CC=CN=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H22N4O5S/c29-24(30)18-33-22-5-1-4-20(14-22)17-27(34(31,32)23-6-2-11-25-15-23)16-19-7-9-21(10-8-19)28-13-3-12-26-28/h1-15H,16-18H2,(H,29,30)

> <INCHI_KEY>
MFFBXYNKZHTCEY-UHFFFAOYSA-N

> <FORMULA>
C24H22N4O5S

> <MOLECULAR_WEIGHT>
478.52

> <EXACT_MASS>
478.131090998

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
48.11085526700132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{3-[(N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyridine-3-sulfonamido)methyl]phenoxy}acetic acid

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.3323559545425896

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.110374595990866

> <JCHEM_PKA_STRONGEST_BASIC>
2.109462059703488

> <JCHEM_POLAR_SURFACE_AREA>
114.61999999999999

> <JCHEM_REFRACTIVITY>
125.98709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(N-{[4-(pyrazol-1-yl)phenyl]methyl}pyridine-3-sulfonamido)methyl]phenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12623

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Taprenepag

> <SYNONYMS>
Taprenepag

$$$$