Mrv1572004221605432D          

 37 40  0  0  0  0            999 V2000
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814    2.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    1.7605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.1895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8661   -0.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534   -0.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    0.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    2.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 14  2  1  0  0  0  0
 14 11  2  0  0  0  0
 15 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16  7  2  0  0  0  0
 17  8  2  0  0  0  0
 18  9  2  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 20 10  2  0  0  0  0
 20 16  1  0  0  0  0
 21 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 21  2  0  0  0  0
 23 14  1  0  0  0  0
 23 19  2  0  0  0  0
 24 22  1  0  0  0  0
 25 17  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 28 25  1  0  0  0  0
 29 18  1  0  0  0  0
 29 22  1  0  0  0  0
 30 24  2  0  0  0  0
 31 24  1  0  0  0  0
 34 13  1  0  0  0  0
 34 19  1  0  0  0  0
 35 13  1  0  0  0  0
 35 23  1  0  0  0  0
 36 20  1  0  0  0  0
 36 29  1  0  0  0  0
 36 32  2  0  0  0  0
 36 33  2  0  0  0  0
M  CHG  2  31  -1  37   1
M  END
> <DATABASE_ID>
CHEM019432

> <DATABASE_NAME>
chemdb

> <SMILES>
[K+].CCC1=CC(=CC2=C1OCO2)C1=C(N(C2=CC=CC=C2C(F)(F)F)S(=O)(=O)C2=CC=CC=C12)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H18F3NO6S.K/c1-2-14-11-15(12-19-23(14)35-13-34-19)21-16-7-3-6-10-20(16)36(32,33)29(22(21)24(30)31)18-9-5-4-8-17(18)25(26,27)28;/h3-12H,2,13H2,1H3,(H,30,31);/q;+1/p-1

> <INCHI_KEY>
MZWCHWWQSPPZRH-UHFFFAOYSA-M

> <FORMULA>
C25H17F3KNO6S

> <MOLECULAR_WEIGHT>
555.57

> <EXACT_MASS>
555.03657442

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
47.20964379346553

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
potassium 4-(7-ethyl-2H-1,3-benzodioxol-5-yl)-1,1-dioxo-2-[2-(trifluoromethyl)phenyl]-2H-1λ⁶,2-benzothiazine-3-carboxylate

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
5.481151797333332

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4302373096761962

> <JCHEM_PKA_STRONGEST_BASIC>
-4.743496195131544

> <JCHEM_POLAR_SURFACE_AREA>
95.97000000000001

> <JCHEM_REFRACTIVITY>
144.2675

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
potassium 4-(7-ethyl-2H-1,3-benzodioxol-5-yl)-1,1-dioxo-2-[2-(trifluoromethyl)phenyl]-1λ⁶,2-benzothiazine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fandosentan potassium salt

> <CAS>
221246-12-4

> <SYNONYMS>
potassium 4-(7-ethyl-2H-1,3-benzodioxol-5-yl)-1,1-dioxo-2-[2-(trifluoromethyl)phenyl]-2H-1λ⁶,2-benzothiazine-3-carboxylate

$$$$