Mrv1652302241718332D          

 26 27  0  0  0  0            999 V2000
   -5.5304    1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8159    1.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1014    1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3870    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725    1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9580    1.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2436    1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5291    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5291    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2436   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9580    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1854   -0.2069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    1.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3288    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433   -1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3288   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143   -1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012   -1.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368   -2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573   -2.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7577   -1.4444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7577    0.2056    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7613    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 18 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002348

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COCCCN1CCC(CC1)NC(=O)C1=CC(Cl)=C(N)C2=C1OCC2

> <INCHI_IDENTIFIER>
InChI=1S/C18H26ClN3O3.ClH/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14;/h11-12H,2-10,20H2,1H3,(H,21,23);1H

> <INCHI_KEY>
KKMOQGWTJRGLNN-UHFFFAOYSA-N

> <FORMULA>
C18H27Cl2N3O3

> <MOLECULAR_WEIGHT>
404.33

> <EXACT_MASS>
403.1429471

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
40.371585552009975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide hydrochloride

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
0.7446884966666674

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.506718370136216

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.644509322618454

> <JCHEM_PKA_STRONGEST_BASIC>
8.979797321898948

> <JCHEM_POLAR_SURFACE_AREA>
76.82

> <JCHEM_REFRACTIVITY>
100.67109999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prucalopride hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002348

> <NAME>
Prucalopride hydrochloride

> <DRUG_DRUGBANK_ID>
DB06480

> <DRUG_NAME>
Prucalopride

> <CAS_NUMBER>
179474-80-7

> <UNII>
M8IYX9Z79V

$$$$