Mrv0541 04191212132D          

 32 34  0  0  1  0            999 V2000
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    8.4726   -6.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0436   -6.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1789   -7.2858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7581   -8.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -7.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1781   -8.1108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0436   -8.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8922   -8.5240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3292   -8.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1766   -9.7608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8914   -9.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4633   -8.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726   -6.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4625   -9.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147   -8.5282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0436   -9.3532    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0436   -6.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6071   -8.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0337  -10.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1783   -9.3532    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7493   -9.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4626  -10.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0345   -9.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7477  -11.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3188  -11.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3292   -5.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3211   -8.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  1  2  0  0  0  0
  4  2  1  0  0  0  0
 14  2  2  0  0  0  0
  6  3  2  0  0  0  0
 18  3  1  0  0  0  0
  7  4  1  1  0  0  0
  8  5  1  0  0  0  0
 10  6  1  0  0  0  0
  9  7  1  0  0  0  0
 13  7  1  0  0  0  0
 10  8  2  0  0  0  0
 17  8  1  0  0  0  0
 12  9  1  0  0  0  0
  9 20  1  1  0  0  0
 16 10  1  0  0  0  0
 15 11  1  0  0  0  0
 27 11  1  0  0  0  0
 12 11  1  0  0  0  0
 15 13  1  0  0  0  0
 31 18  1  0  0  0  0
 24 19  1  0  0  0  0
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 23 19  2  0  0  0  0
 32 20  1  0  0  0  0
 29 21  1  0  0  0  0
 25 21  2  0  0  0  0
 26 21  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  2  0  0  0  0
 28 27  1  0  0  0  0
 30 28  1  0  0  0  0
 30 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00604

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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)/t20-,22+/m1/s1

> <INCHI_KEY>
DCSUBABJRXZOMT-IRLDBZIGSA-N

> <FORMULA>
C23H29ClFN3O4

> <MOLECULAR_WEIGHT>
465.945

> <EXACT_MASS>
465.183062343

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9455220539945779

> <JCHEM_AVERAGE_POLARIZABILITY>
49.11181362713521

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.491358864666666

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.768892546739217

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.575677583723474

> <JCHEM_PKA_STRONGEST_BASIC>
8.239418548430011

> <JCHEM_POLAR_SURFACE_AREA>
86.05000000000001

> <JCHEM_REFRACTIVITY>
122.9349

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00604

> <SECONDARY_ACCESSION_NUMBERS>
APRD00454

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Cisapride

> <SYNONYMS>
Cisaprid; Cisaprida; Cisapride; Cisapridum

> <PRODUCTS>
Prepulsid Sus 1mg/ml; Prepulsid Tab 10mg; Prepulsid Tab 20mg; Prepulsid Tab 5mg; Propulsid

> <INTERNATIONAL_BRANDS>
Enteropride; Kinestase; Prepulsid; Pridesia; Propulsid Quicksolv

> <SALTS>
Cisapride monohydrate

$$$$