L17
  Mrv0541 02231217522D          

 34 36  0  0  0  0            999 V2000
    1.6295    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2006    0.3375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2006    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150    1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6295    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150   -0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6295   -2.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6295   -2.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440   -3.3750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3440   -4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6295   -4.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150   -4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150   -3.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585   -2.9625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6295   -5.4375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0585   -4.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729   -4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4874   -4.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729   -3.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2019   -4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9163   -4.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6308   -4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3453   -4.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3453   -5.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9163   -5.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6308   -5.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -0.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400   -0.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0597   -4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139   -0.0750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2019   -3.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2019   -4.7839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  1  0  0  0
 22 34  1  1  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 31  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  CHG  4   3   1  11   1  16  -1  32  -1
M  END
> <DATABASE_ID>
DB04722

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(NC(=O)CC1=[N+]([O-])C(NCC(F)(F)C2=[N+]([O-])C=CC=C2)=CC=C1Cl)C1=CC=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20Cl2F2N4O3/c1-14(15-5-4-6-16(23)11-15)28-21(31)12-18-17(24)8-9-20(30(18)33)27-13-22(25,26)19-7-2-3-10-29(19)32/h2-11,14,27H,12-13H2,1H3,(H,28,31)/t14-/m1/s1

> <INCHI_KEY>
InChIKey=ISTCYDGUBPNUDF-CQSZACIVSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
46.43036455625179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
496.08805235

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H20Cl2F2N4O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-chloro-2-({[(1R)-1-(3-chlorophenyl)ethyl]carbamoyl}methyl)-6-{[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino}pyridin-1-ium-1-olate

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
3.451154449666667

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MASS>
497.322

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.215438419352449

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.33334992353958

> <JCHEM_PKA_STRONGEST_BASIC>
-0.20529106914581374

> <JCHEM_POLAR_SURFACE_AREA>
92.05000000000001

> <JCHEM_REFRACTIVITY>
124.17889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-chloro-2-({[(1R)-1-(3-chlorophenyl)ethyl]carbamoyl}methyl)-6-{[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino}pyridin-1-ium-1-olate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04722

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(3-CHLORO-6-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-YL)ETHYL]AMINO}-1-OXIDOPYRIDIN-2-YL)-N-[1-(3-CHLOROPHENYL)ETHYL]ACETAMIDE

$$$$