Mrv1652306131721592D          

 22 20  0  0  1  0            999 V2000
    1.1653    0.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653   -0.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508   -0.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637   -0.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637    0.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508    1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508    1.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637    2.2577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2637    3.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9782    3.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508    3.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9782    1.8452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508   -1.4548    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4508   -2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637   -2.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637   -3.5173    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   -1.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867   -2.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117   -2.1693    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2758   -1.4548    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2794    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.1673    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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  6  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  CHG  2  13   1  20  -1
M  END
> <DATABASE_ID>
DB06082

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.N[C@@H](CC1=CC=C(C=C1)[N+]([O-])(CCCl)CCCl)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H18Cl2N2O3.2ClH/c14-5-7-17(20,8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19;;/h1-4,12H,5-9,16H2,(H,18,19);2*1H/t12-;;/m0../s1

> <INCHI_KEY>
GIGCDIVNDFQKRA-LTCKWSDVSA-N

> <FORMULA>
C13H20Cl4N2O3

> <MOLECULAR_WEIGHT>
394.11

> <EXACT_MASS>
392.0228033

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
31.673721169342123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{4-[(2S)-2-amino-2-carboxyethyl]phenyl}-2-chloro-N-(2-chloroethyl)ethanamine oxide dihydrochloride

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-3.300166358133418

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5353898440386784

> <JCHEM_PKA_STRONGEST_BASIC>
9.422971407905568

> <JCHEM_POLAR_SURFACE_AREA>
86.38

> <JCHEM_REFRACTIVITY>
89.17039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[(2S)-2-amino-2-carboxyethyl]phenyl}-2-chloro-N-(2-chloroethyl)ethanamine oxide dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06082

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PX-478

$$$$