Mrv1572004221605102D          

 42 43  0  0  0  0            999 V2000
   -2.6608    0.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608   -0.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550    2.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260    2.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550    3.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260    3.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9116    1.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1971    0.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318   -2.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608   -1.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9116   -1.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3405    1.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260   -0.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3405    1.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3405    3.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9116   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318   -1.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463   -2.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608   -2.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463   -1.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174   -1.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463   -3.7978    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3405    4.4522    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3753   -2.9728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1971   -1.7353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260    0.7397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174   -0.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463   -0.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1971   -0.0853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0841    0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7821   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0841    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6071   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6552   -0.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3696   -0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3696    1.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7986    1.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0196   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0196   -1.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6552   -1.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9571    0.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
 14  3  2  0  0  0  0
 14  4  1  0  0  0  0
 14 12  1  0  0  0  0
 15  5  2  0  0  0  0
 15  6  1  0  0  0  0
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 16 13  1  0  0  0  0
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 18  9  2  0  0  0  0
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 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 15  1  0  0  0  0
 24 19  1  0  0  0  0
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 25 21  2  0  0  0  0
 26  7  1  0  0  0  0
 26 12  1  0  0  0  0
 26 13  1  0  0  0  0
 27 21  1  0  0  0  0
 28  2  1  0  0  0  0
 28 20  1  0  0  0  0
 29  8  1  0  0  0  0
 29 16  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 35 30  1  0  0  0  0
 35 31  1  0  0  0  0
 35 34  1  0  0  0  0
 36 32  2  0  0  0  0
 37 32  1  0  0  0  0
 38 33  2  0  0  0  0
 39 33  1  0  0  0  0
 40 34  2  0  0  0  0
 41 34  1  0  0  0  0
 42 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002047

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC(O)(CC(O)=O)C(O)=O.CCOC1=C(C=C(Cl)C(N)=C1)C(O)=NCC1CN(CC2=CC=C(F)C=C2)CCO1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25ClFN3O3.C6H8O7/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;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

> <INCHI_KEY>
HUZTYZBFZKRPFG-UHFFFAOYSA-N

> <FORMULA>
C27H33ClFN3O10

> <MOLECULAR_WEIGHT>
614.02

> <EXACT_MASS>
613.1838501

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
43.82397635594578

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxypropane-1,2,3-tricarboxylic acid; 4-amino-5-chloro-2-ethoxy-N-({4-[(4-fluorophenyl)methyl]morpholin-2-yl}methyl)benzene-1-carboximidic acid

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.4644991232553393

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.130801968781405

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.901925095947434

> <JCHEM_PKA_STRONGEST_BASIC>
6.063569437720652

> <JCHEM_POLAR_SURFACE_AREA>
80.31

> <JCHEM_REFRACTIVITY>
112.86459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
citric acid; mosapride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002047

> <NAME>
Mosapride Citrate

> <DRUG_DRUGBANK_ID>
DB11675

> <DRUG_NAME>
Mosapride

> <CAS_NUMBER>
112885-42-4

> <UNII>
MF497J489P

$$$$