1347
  Mrv0541 02231215232D          

 38 42  0  0  0  0            999 V2000
    8.4248    2.0791    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.8876   -1.5124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0146   -1.8144    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5856   -2.6394    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7126   -2.9414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2178    2.7382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1686   -0.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6021   -1.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1730   -1.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5299    1.0436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    0.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201    2.4411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4751   -0.7980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037    0.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363    1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243    0.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7763    1.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4437    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2445    1.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0569   -0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6048    2.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589    1.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8853   -1.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734    1.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589    0.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3879    1.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3879    0.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734   -0.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1686    1.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6501    0.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4751    0.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8876   -0.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8876    1.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7126   -0.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7126    1.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1251    0.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3001   -2.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 13  1  0  0  0  0
  2 38  1  0  0  0  0
  3 38  1  0  0  0  0
  4 38  1  0  0  0  0
  5 38  1  0  0  0  0
  6 22  2  0  0  0  0
  7 28  1  0  0  0  0
  7 31  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  2  0  0  0  0
 12 22  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 29  2  0  0  0  0
 27 28  2  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01347

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=NC(C2CC2)=C(N1CC1=CC2=C(OC(=C2Br)C2=CC=CC=C2NS(=O)(=O)C(F)(F)F)C=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H22BrF3N4O4S/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/h3-7,10-11,14,32H,2,8-9,12H2,1H3,(H2,30,34)

> <INCHI_KEY>
DUEWVPTZCSAMNB-UHFFFAOYSA-N

> <FORMULA>
C25H22BrF3N4O4S

> <MOLECULAR_WEIGHT>
611.431

> <EXACT_MASS>
610.049723164

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9918690298031155

> <JCHEM_AVERAGE_POLARIZABILITY>
54.20307385893674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
3.5284865497364146

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.631081341305046

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2656872765529887

> <JCHEM_PKA_STRONGEST_BASIC>
4.913676073685022

> <JCHEM_POLAR_SURFACE_AREA>
120.22

> <JCHEM_REFRACTIVITY>
137.14749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01347

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Saprisartan

> <SYNONYMS>
Saprisartan

> <SALTS>
Saprisartan potassium

$$$$