1171
  Mrv0541 02231215182D          

 18 19  0  0  0  0            999 V2000
    2.3645   -3.7126    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.8876    0.0000 C   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
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  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
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3004

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1

> <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_AVERAGE_POLARIZABILITY>
28.278195476519702

> <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>
14.732517018798415

> <JCHEM_PKA_STRONGEST_BASIC>
6.017500313258561

> <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>
arima

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3004

> <NAME>
Moclobemide

> <CAS>
71320-77-9

> <SYNONYMS>
4-Chlor-N-(2-morpholinoethyl)benzamid; 4-Chloro-N-(2-(4-morpholinyl)ethyl)benzamide; 4-Chloro-N-(2-morpholin-4-yl-ethyl)-benzamide; Aurorix; Manerix; Moclaime; Moclamide; Moclamine; Moclobemid; Moclobemida; Moclobemidum; p-Chloro-N-(2-morpholinoethyl)benzamide

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Amide; Ester; Drug; Antidepressant; Metabolite; Monoamine Oxidase Inhibitor; Synthetic Compound; Antidepressive Agent

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