Mrv1718009071811572D          

 21 22  0  0  0  0            999 V2000
    1.7863   -2.2689    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    3.0939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.0939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572    1.8563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7863    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    2.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  9  2  1  1  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  1  0  0  0  0
  4 21  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  8  6  1  1  0  0  0
  6 13  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06422

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@H]1CNCC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C14H20ClN3O3/c1-20-12-6-10(16)9(15)5-8(12)14(19)18-11-3-4-17-7-13(11)21-2/h5-6,11,13,17H,3-4,7,16H2,1-2H3,(H,18,19)/t11-,13+/m1/s1

> <INCHI_KEY>
OMLDMGPCWMBPAN-YPMHNXCESA-N

> <FORMULA>
C14H20ClN3O3

> <MOLECULAR_WEIGHT>
313.78

> <EXACT_MASS>
313.119319228

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
32.323936311537196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-5-chloro-2-methoxy-N-[(3S,4R)-3-methoxypiperidin-4-yl]benzamide

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
0.26159964500000077

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.76889293366584

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.575684135989967

> <JCHEM_PKA_STRONGEST_BASIC>
9.319833105914622

> <JCHEM_POLAR_SURFACE_AREA>
85.61

> <JCHEM_REFRACTIVITY>
82.0062

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-5-chloro-2-methoxy-N-[(3S,4R)-3-methoxypiperidin-4-yl]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06422

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ticalopride

> <SYNONYMS>
Norcisapride; Ticalopride

$$$$