Mrv0541 04191212152D          

 30 32  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4989    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9839    0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7541   -1.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610   -1.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8159   -2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6228   -2.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467    3.3723    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265    4.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816    3.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  7  2  0  0  0  0
  3  4  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  1  6  1  0  0  0  0
  6  5  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 15  1  0  0  0  0
 10  9  1  0  0  0  0
 11 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 29  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00876

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N2O4S/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/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+

> <INCHI_KEY>
InChIKey=OROAFUQRIXKEMV-LDADJPATSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.29168425040713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
424.145677956

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H24N2O4S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.797230393590431

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MASS>
424.513

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.311688293613994

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6324817466992205

> <JCHEM_PKA_STRONGEST_BASIC>
6.932609566145001

> <JCHEM_POLAR_SURFACE_AREA>
92.42

> <JCHEM_REFRACTIVITY>
117.02430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eprosartan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00876

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Eprosartan

> <SYNONYMS>
Eprosartan; Éprosartan; Eprosartan; Eprosartanum

> <BRANDS>
Eprozar; Futuran; Teveten

> <SALTS>
Eprosartan mesylate

$$$$