Mrv1718001181818592D          

 33 34  0  0  0  0            999 V2000
   -3.2924    1.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0068    0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6199    1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2844    2.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4639    2.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0068    0.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2924   -0.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779    0.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779    0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2924   -1.1988    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7213   -0.3738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8634    1.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8634    2.1011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490    0.8636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345    1.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944    1.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    2.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944    2.1011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7088    2.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378    2.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8523    2.1011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    2.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633   -1.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5778   -1.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2923   -1.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0068   -1.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212   -1.2761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0068   -2.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489   -1.6886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633   -0.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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
  1  9  2  0  0  0  0
  1  2  1  0  0  0  0
  2  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 17 15  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 26 32  1  0  0  0  0
 26 33  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002626

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCC(O)=O.COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(N)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H26ClN3O3.C4H6O4/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;5-3(6)1-2-4(7)8/h11-12H,2-10,20H2,1H3,(H,21,23);1-2H2,(H,5,6)(H,7,8)

> <INCHI_KEY>
QZRSNVSQLGRAID-UHFFFAOYSA-N

> <FORMULA>
C22H32ClN3O7

> <MOLECULAR_WEIGHT>
485.96

> <EXACT_MASS>
485.1928781

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
40.79941439163129

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <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>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prucalopride; succinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002626

> <NAME>
Prucalopride succinate

> <DRUG_DRUGBANK_ID>
DB06480

> <DRUG_NAME>
Prucalopride

> <CAS_NUMBER>
179474-85-2

> <UNII>
4V2G75E1CK

$$$$