4039
  -OEChem-10061700293D

 33 33  0     0  0  0  0  0  0999 V2000
   -6.7733    1.0952    0.1325 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1574    0.2444   -0.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398   -0.8576   -0.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431   -1.8737   -0.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8415    0.3033   -0.1964 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4770    0.8267   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654   -0.3079   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0856   -0.6033    0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100    1.3990   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833    0.0809   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267   -0.6575   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109   -0.4087   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762    0.9642    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5831   -1.3098   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0908    1.4279    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8977   -0.8460   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1516    0.5229    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2883    1.4809   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3133    1.4458    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743   -0.9747    0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5670   -0.8893   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5739   -1.5619    0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8020   -0.1663    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1503   -0.8619    0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306    1.0129   -0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7540    1.9941    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6446    2.0660   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2307    0.7510   -0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1918    0.6295    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9957    1.7176    0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937   -2.3781   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2745    2.4972    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7143   -1.5629   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  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
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13758

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCOC(=O)COC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16ClNO3/c1-14(2)7-8-16-12(15)9-17-11-5-3-10(13)4-6-11/h3-6H,7-9H2,1-2H3

> <INCHI_KEY>
XZTYGFHCIAKPGJ-UHFFFAOYSA-N

> <FORMULA>
C12H16ClNO3

> <MOLECULAR_WEIGHT>
257.71

> <EXACT_MASS>
257.0818711

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
26.867182049195197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(dimethylamino)ethyl 2-(4-chlorophenoxy)acetate

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.0621411133333334

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.418003627339894

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
66.19880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(dimethylamino)ethyl 4-chlorophenoxyacetate

> <JCHEM_VEBER_RULE>
1

$$$$