4235
  -OEChem-11211813463D

 35 36  0     0  0  0  0  0  0999 V2000
    6.7443    0.4910    0.9845 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.1249    0.3426    0.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312   -1.4493   -1.3648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3837   -0.2280    0.0109 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245    0.5855   -0.4366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9304    1.1261   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1413   -0.9554    1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637   -0.1762    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4153    1.0472   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6209   -0.9858    0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912    0.5005   -0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155   -0.4132   -0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177   -0.1884   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266   -1.2812   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658    1.1066   -0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6429   -1.0697    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2821    1.3179    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1206    0.2298    0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.6689   -0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7964    1.7096    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0209   -0.4691    2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7754   -1.9849    1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965    0.3539    1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761   -1.1943    0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8383    2.0551   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5825    0.5573   -1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7936   -1.5453   -0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1947   -1.4753    1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050   -0.0460   -1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    1.5404   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073    1.3785    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686   -2.2992   -0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595    1.9808   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2848   -1.9271    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437    2.3361    0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 31  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  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
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  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 18  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01171

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C1COCCN1CCNC(=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)

> <INCHI_KEY>
YHXISWVBGDMDLQ-UHFFFAOYSA-N

> <FORMULA>
C13H17ClN2O2

> <MOLECULAR_WEIGHT>
268.739

> <EXACT_MASS>
268.097855505

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
28.21249508428621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
1.4517509229999999

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.732517018798411

> <JCHEM_PKA_STRONGEST_BASIC>
6.017500313258558

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
71.93150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
moclobemide

> <JCHEM_VEBER_RULE>
0

$$$$