Mrv1718005181816212D          

 17 17  0  0  1  0            999 V2000
    4.5080   -0.8410    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8410    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.6340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    3.6965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.6339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 14 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02111

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(OC1=C(Cl)C=CC=C1Cl)C(=O)NCCN

> <INCHI_IDENTIFIER>
InChI=1S/C11H14Cl2N2O2/c1-7(11(16)15-6-5-14)17-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6,14H2,1H3,(H,15,16)

> <INCHI_KEY>
IYGPXILYSHJRMS-UHFFFAOYSA-N

> <FORMULA>
C11H14Cl2N2O2

> <MOLECULAR_WEIGHT>
277.15

> <EXACT_MASS>
276.0432331

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
26.759700003913782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-aminoethyl)-2-(2,6-dichlorophenoxy)propanamide

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
1.6901610969999998

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.061555516057041

> <JCHEM_PKA_STRONGEST_BASIC>
9.162456067525769

> <JCHEM_POLAR_SURFACE_AREA>
64.35

> <JCHEM_REFRACTIVITY>
67.37800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-aminoethyl)-2-(2,6-dichlorophenoxy)propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02111

> <NAME>
N-(2-aminoethyl)-2-(2,6-dichlorophenoxy)propanamide

> <UNII>
YT24TXU38S

$$$$