Mrv1652310201622382D          

 29 31  0  0  0  0            999 V2000
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   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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  7 28  1  0  0  0  0
  6 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11675

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=CC(N)=C(Cl)C=C1C(=O)NCC1CN(CC2=CC=C(F)C=C2)CCO1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25ClFN3O3/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27)

> <INCHI_KEY>
YPELFRMCRYSPKZ-UHFFFAOYSA-N

> <FORMULA>
C21H25ClFN3O3

> <MOLECULAR_WEIGHT>
421.9

> <EXACT_MASS>
421.1568475

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
43.7878390205448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-5-chloro-2-ethoxy-N-({4-[(4-fluorophenyl)methyl]morpholin-2-yl}methyl)benzamide

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
2.748903781666667

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.76877099885697

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.464057208049905

> <JCHEM_PKA_STRONGEST_BASIC>
5.978810596487064

> <JCHEM_POLAR_SURFACE_AREA>
76.82

> <JCHEM_REFRACTIVITY>
112.3429

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mosapride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11675

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Mosapride

> <SYNONYMS>
Mosapride

> <INTERNATIONAL_BRANDS>
Gasmotin

> <SALTS>
Mosapride Citrate

$$$$