Mrv1909 02092020382D          

 31 33  0  0  0  0            999 V2000
    2.5047   -0.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047   -1.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837   -0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837   -1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702   -0.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702   -1.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -1.6573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -2.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642   -1.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642   -2.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777   -1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777   -2.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837   -2.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047   -2.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837   -3.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -0.0074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642    1.2263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702    1.2263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642    2.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837    3.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837    2.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2182    2.0661    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2182    3.7087    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642    3.7161    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2182   -0.0074    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 31  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 25  2  0  0  0  0
 23 24  2  0  0  0  0
 23 30  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07396

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1CCN(CC1)C1=C(NC(=O)NC(=O)C2=CC(F)=C(F)C=C2Cl)C=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H17ClF3N3O4/c21-13-9-15(24)14(23)8-12(13)18(28)26-20(31)25-16-7-11(22)1-2-17(16)27-5-3-10(4-6-27)19(29)30/h1-2,7-10H,3-6H2,(H,29,30)(H2,25,26,28,31)

> <INCHI_KEY>
KAJJGOCSAXKXBD-UHFFFAOYSA-N

> <FORMULA>
C20H17ClF3N3O4

> <MOLECULAR_WEIGHT>
455.815

> <EXACT_MASS>
455.085968369

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9977070285803098

> <JCHEM_AVERAGE_POLARIZABILITY>
41.06182340252157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-({[(2-chloro-4,5-difluorophenyl)formamido]carbonyl}amino)-4-fluorophenyl]piperidine-4-carboxylic acid

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.3763432781353333

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.85718541588652

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.254724591379989

> <JCHEM_PKA_STRONGEST_BASIC>
4.411016700028268

> <JCHEM_POLAR_SURFACE_AREA>
98.73999999999998

> <JCHEM_REFRACTIVITY>
108.09859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mozenavir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07396

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
AVE-2865

$$$$