163052
  -OEChem-11211813283D

 36 37  0     0  0  0  0  0  0999 V2000
   -6.9993    1.0006    0.2453 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9639    0.8210    0.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059   -1.4546    0.0246 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0013   -1.8739    0.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354   -0.0942    0.1820 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4195    0.1837   -0.6795 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989    0.6084   -1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0304    0.3391    1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916    0.2824    0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2956    0.3671   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178    0.1082    1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9788   -0.0970   -0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083   -0.7424   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257   -0.3080   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7189   -1.2647   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0035    1.0379    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0498   -0.8571    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343    1.4456    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3576    0.4979    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778    1.6738   -0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054    0.2078   -1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505   -0.2337    2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8188    1.4057    1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435   -0.2470    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7514    1.3613    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5285   -0.6913   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6968    0.9306   -2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0813    0.4821    2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7546   -0.9557    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703    0.4862   -1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936   -1.1565   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485    1.0800   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4965   -2.3229   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2370    1.8031    0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8368   -1.6064   -0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5595    2.5041    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <DATABASE_ID>
DBMET02150

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC=C(C=C1)C(=O)NCCN1(=O)CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H17ClN2O3/c14-12-3-1-11(2-4-12)13(17)15-5-6-16(18)7-9-19-10-8-16/h1-4H,5-10H2,(H,15,17)

> <INCHI_KEY>
CJTZZADPEGGIMM-UHFFFAOYSA-N

> <FORMULA>
C13H17ClN2O3

> <MOLECULAR_WEIGHT>
284.74

> <EXACT_MASS>
284.0927701

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
28.806936139687117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-N-[2-(4-oxo-4lambda5-morpholin-4-yl)ethyl]benzamide

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
0.32737573966666667

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.939761528184793

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.725191130542381

> <JCHEM_PKA_STRONGEST_BASIC>
0.946900220033661

> <JCHEM_POLAR_SURFACE_AREA>
65.21000000000001

> <JCHEM_REFRACTIVITY>
73.97640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chloro-N-[2-(4-oxo-4lambda5-morpholin-4-yl)ethyl]benzamide

> <JCHEM_VEBER_RULE>
0

$$$$