Mrv1652312081619462D          

 33 34  0  0  1  0            999 V2000
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   -4.4431   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4431   -0.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286   -0.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8708   -0.2191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8708    0.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1563    1.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5582    0.6059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5582   -0.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4161    0.6059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1305    1.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1305    1.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8450    0.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2739    2.2559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  6 31  1  0  0  0  0
  5 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001018

> <DATABASE_NAME>
drugbank

> <SMILES>
O.CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C23H29ClFN3O4.H2O/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16;/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29);1H2/t20-,22+;/m1./s1

> <INCHI_KEY>
QBYYXIDJOFZORM-LBPAWUGGSA-N

> <FORMULA>
C23H31ClFN3O5

> <MOLECULAR_WEIGHT>
483.97

> <EXACT_MASS>
483.193627

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
47.94506616992362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide hydrate

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.491358864666666

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.768892546739217

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.575677583723472

> <JCHEM_PKA_STRONGEST_BASIC>
8.239418548430011

> <JCHEM_POLAR_SURFACE_AREA>
86.05

> <JCHEM_REFRACTIVITY>
122.93489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-cisapride hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001018

> <NAME>
Cisapride monohydrate

> <DRUG_DRUGBANK_ID>
DB00604

> <DRUG_NAME>
Cisapride

> <CAS_NUMBER>
260779-88-2

> <UNII>
VZV0A4I38W

$$$$