Mrv1572004221605502D          

 35 37  0  0  1  0            999 V2000
    1.2608   -0.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -1.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464   -4.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -4.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681   -4.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826    3.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9753    3.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -3.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681   -3.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681    3.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608    3.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826    2.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115    0.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971    0.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9753    2.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971   -0.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464   -3.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464    3.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115   -0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826   -0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464   -2.2324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8826    0.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681    2.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464    2.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681   -0.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260   -0.9949    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608    2.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681   -1.8199    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1681    0.6551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464   -0.5824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569    1.4801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9931    1.4801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681    1.4801    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3324    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.2608   -2.6449    0.0000 H   0  0  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
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 12  6  1  0  0  0  0
 14 13  2  0  0  0  0
 15  7  1  0  0  0  0
 17  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 13  1  0  0  0  0
 19 16  2  0  0  0  0
 20 16  1  0  0  0  0
 21  2  1  0  0  0  0
 21 17  1  0  0  0  0
 22 14  1  0  0  0  0
 22 20  2  0  0  0  0
 23 12  2  0  0  0  0
 24 18  2  0  0  0  0
 24 23  1  0  0  0  0
 25 20  1  0  0  0  0
 26 19  1  0  0  0  0
 27 15  2  0  0  0  0
 27 24  1  0  0  0  0
 21 28  1  6  0  0  0
 28 25  1  0  0  0  0
 29 22  1  0  0  0  0
 30 25  2  0  0  0  0
 33 23  1  0  0  0  0
 33 29  1  0  0  0  0
 33 31  2  0  0  0  0
 33 32  2  0  0  0  0
 21 35  1  6  0  0  0
M  CHG  2  28  -1  34   1
M  END
> <DATABASE_ID>
CHEM019524

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[H][C@@](CC)([N-]C(=O)C1=C(NS(=O)(=O)C2=CC=CC3=C2N=CC=C3)C=CC(F)=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H22FN3O3S.Na/c1-2-21(17-8-4-3-5-9-17)28-25(30)20-16-19(26)13-14-22(20)29-33(31,32)23-12-6-10-18-11-7-15-27-24(18)23;/h3-16,21H,2H2,1H3,(H2,28,29,30);/q;+1/p-1/t21-;/m0./s1

> <INCHI_KEY>
USXOYRFFKSZUAN-BOXHHOBZSA-M

> <FORMULA>
C25H21FN3NaO3S

> <MOLECULAR_WEIGHT>
485.51

> <EXACT_MASS>
485.11853517

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
45.41296186878246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium [5-fluoro-2-(quinoline-8-sulfonamido)benzoyl][(1S)-1-phenylpropyl]azanide

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
4.499154588666668

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.075266312807763

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.22351108813068

> <JCHEM_PKA_STRONGEST_BASIC>
0.47224367126489775

> <JCHEM_POLAR_SURFACE_AREA>
85.35999999999999

> <JCHEM_REFRACTIVITY>
123.75839999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 5-fluoro-2-(quinoline-8-sulfonamido)benzoyl[(1S)-1-phenylpropyl]azanide

> <JCHEM_VEBER_RULE>
0

> <NAME>
AVE3295

> <CAS>
478263-98-8

> <SYNONYMS>
sodium 4-fluoro-2-{[(1S)-1-phenylpropyl]carbamoyl}-N-(quinoline-8-sulfonyl)anilinide

$$$$