Mrv1718012191817482D          

 24 26  0  0  0  0            999 V2000
    0.7849   -1.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738   -1.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738   -2.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865   -2.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728   -2.4187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0589   -3.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728   -3.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865   -3.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738   -3.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738   -4.7295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6384   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3489   -3.9114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6384   -2.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368   -1.0256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368   -0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490    0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490    1.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368    1.4456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368    2.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478    2.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478    3.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589    3.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0751    1.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0751    0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  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  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  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
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02197

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=C2CCOC2=C(C=C1Cl)C(=O)NC1CCN(CCCO)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H24ClN3O3/c18-14-10-13(16-12(15(14)19)4-9-24-16)17(23)20-11-2-6-21(7-3-11)5-1-8-22/h10-11,22H,1-9,19H2,(H,20,23)

> <INCHI_KEY>
WGPKFPITTNLUMI-UHFFFAOYSA-N

> <FORMULA>
C17H24ClN3O3

> <MOLECULAR_WEIGHT>
353.85

> <EXACT_MASS>
353.1506193

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.481656417884615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
0.10156199300000028

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.955149835243091

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.62273246966263

> <JCHEM_PKA_STRONGEST_BASIC>
8.675992108326199

> <JCHEM_POLAR_SURFACE_AREA>
87.82

> <JCHEM_REFRACTIVITY>
95.91989999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.72e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02197

> <NAME>
Desmethyl prucalopride

$$$$