Mrv1652310201623112D          

 33 35  0  0  0  0            999 V2000
   -2.1730    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.5855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0309   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7454   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0309   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4599   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1743   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8888   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6033   -2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8888   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -3.4105    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -4.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -4.1250    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
  2  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
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 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
 28 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12022

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)C1=CC=C(CN(CC2=CC=CC(OCC(O)=O)=C2)S(=O)(=O)C2=CC=CN=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H28N2O5S/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29/h4-15H,16-18H2,1-3H3,(H,28,29)

> <INCHI_KEY>
WOHRHWDYFNWPNG-UHFFFAOYSA-N

> <FORMULA>
C25H28N2O5S

> <MOLECULAR_WEIGHT>
468.57

> <EXACT_MASS>
468.171893184

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
48.711268736869954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[3-({N-[(4-tert-butylphenyl)methyl]pyridine-3-sulfonamido}methyl)phenoxy]acetic acid

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
4.041378707360989

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.046710787970064

> <JCHEM_PKA_STRONGEST_BASIC>
1.074291606843649

> <JCHEM_POLAR_SURFACE_AREA>
96.8

> <JCHEM_REFRACTIVITY>
126.29129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({N-[(4-tert-butylphenyl)methyl]pyridine-3-sulfonamido}methyl)phenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12022

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Evatanepag

> <SYNONYMS>
Evatanepag

> <SALTS>
Evatanepag Sodium

$$$$