Mrv0541 04191212152D          

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    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
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    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
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    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
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  1  6  1  0  0  0  0
  6  5  1  0  0  0  0
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  8  9  2  0  0  0  0
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 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>
OROAFUQRIXKEMV-LDADJPATSA-N

> <FORMULA>
C23H24N2O4S

> <MOLECULAR_WEIGHT>
424.513

> <EXACT_MASS>
424.145677956

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.6809688462656607

> <JCHEM_AVERAGE_POLARIZABILITY>
45.36716599981245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <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

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.752190286981569

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.255287773897317

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.467424123610009

> <JCHEM_PKA_STRONGEST_BASIC>
6.669058014703256

> <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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00876

> <SECONDARY_ACCESSION_NUMBERS>
APRD00950

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Eprosartan

> <SYNONYMS>
(E)-2-butyl-1-(p-carboxybenzyl)-α-2-thenylimidazole-5-acrylic acid; (E)-3-[2-n-butyl-1-{(4-carboxyphenyl)methyl}-1H-imidazol-5-yl]-2-(2-thienyl)methyl-2-propenoic acid; (E)-α{[2-butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazole-5-yl]methylene}-2-thiopheneproprionic acid; Éprosartan; Eprosartan; Eprosartanum

> <PRODUCTS>
Eprosartan Mesylate; Teveten; Teveten HCT; Teveten Plus; Teveten Tablets 300 mg

> <INTERNATIONAL_BRANDS>
Eprozar; Futuran; Teveten

> <SALTS>
Eprosartan mesylate; Eprosartan mesylate dihydrate

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