Mrv1652310201622582D          

 34 36  0  0  1  0            999 V2000
    0.7145    9.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   10.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   10.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   10.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.0036    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    8.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    8.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.9411    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.7661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    4.7036    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    4.7036    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.8786    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.7661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   11.3036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  2  0  0  0  0
 24 10  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
  3 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11893

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)[C@@H](CCC(F)(F)F)N(CC1=CC=C(C=C1F)C1=NOC=N1)S(=O)(=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H17ClF4N4O4S/c21-14-3-5-15(6-4-14)34(31,32)29(17(18(26)30)7-8-20(23,24)25)10-13-2-1-12(9-16(13)22)19-27-11-33-28-19/h1-6,9,11,17H,7-8,10H2,(H2,26,30)/t17-/m1/s1

> <INCHI_KEY>
XEAOPVUAMONVLA-QGZVFWFLSA-N

> <FORMULA>
C20H17ClF4N4O4S

> <MOLECULAR_WEIGHT>
520.88

> <EXACT_MASS>
520.0595166

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
44.95564593416717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-5,5,5-trifluoro-2-(N-{[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl}4-chlorobenzenesulfonamido)pentanamide

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
3.9640398283333336

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.024325338584848

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3972131627802336

> <JCHEM_POLAR_SURFACE_AREA>
119.39

> <JCHEM_REFRACTIVITY>
125.97930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-5,5,5-trifluoro-2-(N-{[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl}4-chlorobenzenesulfonamido)pentanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11893

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Avagacestat

> <SYNONYMS>
Avagacestat

$$$$