Mrv1572010291511062D          

 36 39  0  0  0  0            999 V2000
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   -1.0705    2.4511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722    1.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558    1.2136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588    1.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587    2.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585    2.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595   -0.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529   -0.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674   -1.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813   -0.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658    0.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4961   -1.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4957   -2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108   -2.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9275   -2.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9221   -1.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101   -0.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8462   -2.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532   -2.3662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909   -3.0478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969   -3.7002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721   -3.4196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4998    1.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2163    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9275    1.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    3.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    2.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    2.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897    1.6357    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185    2.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995    3.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 15  1  0  0  0  0
 12 15  1  0  0  0  0
 24 25  1  0  0  0  0
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 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
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  5 26  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  7 31  1  0  0  0  0
  6 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33  1  1  0  0  0  0
 33 34  2  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  2  0  0  0  0
M  END
> <DATABASE_ID>
DB09279

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C27H31N7OS/c1-5-6-11-24-28-18(2)23(16-25(36)33(3)4)27(35)34(24)17-19-12-14-20(15-13-19)21-9-7-8-10-22(21)26-29-31-32-30-26/h7-10,12-15H,5-6,11,16-17H2,1-4H3,(H,29,30,31,32)

> <INCHI_KEY>
AMEROGPZOLAFBN-UHFFFAOYSA-N

> <FORMULA>
C27H31N7OS

> <MOLECULAR_WEIGHT>
501.65

> <EXACT_MASS>
501.23107982

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
54.860285431597504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-butyl-4-methyl-6-oxo-1-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1,6-dihydropyrimidin-5-yl)-N,N-dimethylethanethioamide

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
4.208753043333333

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.373157547946803

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.232693908429037

> <JCHEM_PKA_STRONGEST_BASIC>
1.3383144650969439

> <JCHEM_POLAR_SURFACE_AREA>
90.37

> <JCHEM_REFRACTIVITY>
161.23540000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-butyl-4-methyl-6-oxo-1-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}pyrimidin-5-yl)-N,N-dimethylethanethioamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09279

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Fimasartan

> <SYNONYMS>
Fimasartan

> <INTERNATIONAL_BRANDS>
Kanarb

> <SALTS>
Fimasartan potassium anhydrous; Fimasartan potassium trihydrate

$$$$