Mrv1572004221604202D          

 36 37  0  0  0  0            999 V2000
    2.7509    2.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660    1.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4455    2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531   -2.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981   -1.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158   -1.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574    0.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004   -1.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420    0.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5781   -2.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800    0.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656   -0.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793    2.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404    0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5443   -0.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135   -0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800   -0.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656    1.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656   -1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    1.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981   -0.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5945   -0.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724    2.1961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119    0.8686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5112   -0.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696   -1.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5945   -1.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3090   -0.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8330   -1.7558    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1041    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1041   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9291   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1041   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5945    1.2041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  4  2  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18 12  2  0  0  0  0
 18 13  1  0  0  0  0
 19 12  1  0  0  0  0
 19 14  2  0  0  0  0
 20  5  2  0  0  0  0
 20 13  1  0  0  0  0
 21  6  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 14  1  0  0  0  0
 24 21  2  0  0  0  0
 25 15  1  0  0  0  0
 25 19  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 22  2  0  0  0  0
 28 23  2  0  0  0  0
 29 23  1  0  0  0  0
 30 11  1  0  0  0  0
 30 20  1  0  0  0  0
 35 31  1  0  0  0  0
 35 32  1  0  0  0  0
 35 33  2  0  0  0  0
 35 34  2  0  0  0  0
 36 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000927

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.[H]\C(=C(\CC1=CC=CS1)C(O)=O)C1=CN=C(CCCC)N1CC1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N2O4S.CH4O3S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27;1-5(2,3)4/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29);1H3,(H,2,3,4)/b18-12+;

> <INCHI_KEY>
DJSLTDBPKHORNY-XMMWENQYSA-N

> <FORMULA>
C24H28N2O7S2

> <MOLECULAR_WEIGHT>
520.62

> <EXACT_MASS>
520.133793598

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
45.223476042223254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({2-butyl-5-[(1E)-2-carboxy-2-[(thiophen-2-yl)methyl]eth-1-en-1-yl]-1H-imidazol-1-yl}methyl)benzoic acid; methanesulfonic acid

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.7972303935913114

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.311688293613421

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.632481746697587

> <JCHEM_PKA_STRONGEST_BASIC>
6.932609566144999

> <JCHEM_POLAR_SURFACE_AREA>
92.42

> <JCHEM_REFRACTIVITY>
117.02429999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eprosartan; methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000927

> <NAME>
Eprosartan mesylate

> <DRUG_DRUGBANK_ID>
DB00876

> <DRUG_NAME>
Eprosartan

> <CAS_NUMBER>
144143-96-4

> <UNII>
8N2L1NX8S3

$$$$