Mrv1572004061616562D          

 39 42  0  0  0  0            999 V2000
    0.3863    2.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2147    1.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4482    1.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8607    0.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6232    1.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4482    0.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6873    1.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5352    0.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    1.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0271    0.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6873    0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678    0.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2107    0.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162    0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6232    0.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162    1.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8278    1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008    0.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0473    0.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3857    0.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668   -0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0357   -1.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1558   -0.5493    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4482   -2.6696    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7502   -1.5426    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3213   -2.3676    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0537   -1.2043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348    1.4821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2107   -0.5262    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.7416    0.4901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514   -0.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3377   -0.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9088   -1.6532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008    1.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6232   -1.2407    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8607    0.2145    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 13  7  1  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  5  2  0  0  0  0
 16 11  1  0  0  0  0
 17  6  2  0  0  0  0
 17 15  1  0  0  0  0
 18 10  1  0  0  0  0
 18 16  2  0  0  0  0
 19  2  1  0  0  0  0
 20 16  1  0  0  0  0
 21 14  1  0  0  0  0
 22 21  2  0  0  0  0
 23 15  1  0  0  0  0
 23 20  2  0  0  0  0
 24 22  1  0  0  0  0
 26 20  1  0  0  0  0
 27 25  1  0  0  0  0
 28 25  1  0  0  0  0
 29 25  1  0  0  0  0
 30 24  2  0  0  0  0
 31 19  2  0  0  0  0
 31 21  1  0  0  0  0
 32 17  1  0  0  0  0
 33 12  1  0  0  0  0
 33 19  1  0  0  0  0
 33 22  1  0  0  0  0
 34 24  1  0  0  0  0
 37 18  1  0  0  0  0
 37 23  1  0  0  0  0
 38 25  1  0  0  0  0
 38 32  1  0  0  0  0
 38 35  2  0  0  0  0
 38 36  2  0  0  0  0
M  CHG  2  32  -1  39   1
M  END
> <DATABASE_ID>
DBSALT001863

> <DATABASE_NAME>
drugbank

> <SMILES>
[K+].CCC1=NC(C2CC2)=C(N1CC1=CC2=C(OC(=C2Br)C2=CC=CC=C2[N-]S(=O)(=O)C(F)(F)F)C=C1)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C25H21BrF3N4O4S.K/c1-2-19-31-21(14-8-9-14)22(24(30)34)33(19)12-13-7-10-18-16(11-13)20(26)23(37-18)15-5-3-4-6-17(15)32-38(35,36)25(27,28)29;/h3-7,10-11,14H,2,8-9,12H2,1H3,(H2,30,34);/q-1;+1

> <INCHI_KEY>
IASZJGRIPLTJMA-UHFFFAOYSA-N

> <FORMULA>
C25H21BrF3KN4O4S

> <MOLECULAR_WEIGHT>
649.52

> <EXACT_MASS>
648.005605

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
54.710682396785685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
potassium 1-({3-bromo-2-[2-(trifluoromethanesulfonylazanidyl)phenyl]-1-benzofuran-5-yl}methyl)-4-cyclopropyl-2-ethyl-1H-imidazole-5-carboximidic acid

> <ALOGPS_LOGP>
5.94

> <JCHEM_LOGP>
4.681314487247393

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.860759374304067

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2655228504950715

> <JCHEM_PKA_STRONGEST_BASIC>
6.12005865912186

> <JCHEM_POLAR_SURFACE_AREA>
118.40999999999998

> <JCHEM_REFRACTIVITY>
147.28410000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
potassium 3-({3-bromo-2-[2-(trifluoromethanesulfonylazanidyl)phenyl]-1-benzofuran-5-yl}methyl)-5-cyclopropyl-2-ethylimidazole-4-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001863

> <NAME>
Saprisartan potassium

> <DRUG_DRUGBANK_ID>
DB01347

> <DRUG_NAME>
Saprisartan

> <CAS_NUMBER>
146613-90-3

> <UNII>
T28707PG7T

$$$$