Mrv1652301121721432D          

 34 35  0  0  0  0            999 V2000
   -5.1118  -10.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118   -9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9368   -9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118   -8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8263   -7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8263   -7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118   -6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118   -5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -5.5243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   -5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -6.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -5.5243    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.3974   -4.6993    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6349   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4599   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8724   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4599   -3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6349   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -5.1118    0.0000 Na  0  3  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 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  CHG  2  24  -1  34   1
M  END
> <DATABASE_ID>
DBSALT002124

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].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.Na/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);/q;+1/p-1

> <INCHI_KEY>
SVNBMCJEDANCKY-UHFFFAOYSA-M

> <FORMULA>
C25H27N2NaO5S

> <MOLECULAR_WEIGHT>
490.55

> <EXACT_MASS>
490.15383743

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
48.26256019713995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
4.041378707360989

> <ALOGPS_LOGS>
-5.59

> <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>
99.62999999999998

> <JCHEM_REFRACTIVITY>
137.1284

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002124

> <NAME>
Evatanepag Sodium

> <DRUG_DRUGBANK_ID>
DB12022

> <DRUG_NAME>
Evatanepag

> <CAS_NUMBER>
223490-49-1

> <UNII>
U6GMO13KCQ

$$$$