13177851
  -OEChem-05181816213D

 31 31  0     1  0  0  0  0  0999 V2000
    3.2223   -2.1498    0.2599 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0922    1.9684   -1.0183 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7247   -0.8926   -0.7836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9250   -0.8867   -1.4866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781   -0.7251    0.7616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3689    1.5785    0.3153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227   -1.3623    0.1609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6214   -0.9763   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8514   -0.3218    0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781   -2.8718    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9757    1.1930    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6620    0.0020   -0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700   -0.4623    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    1.3671   -0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230    0.4471    0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506    2.2763    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5633    1.8164    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442   -0.9192    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4212   -0.7187    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   -0.7881   -0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412   -0.8224    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709   -3.1478    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0753   -3.3301   -0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9677   -3.3242    0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3817    1.5887   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5885    1.6531    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7728    0.1047    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634    3.3465    0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9304    1.2078    1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7351    1.1483   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3053    2.5245    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02111

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IYGPXILYSHJRMS-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$