Mrv1718012191818042D          

 20 22  0  0  0  0            999 V2000
    0.7847   -1.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738   -1.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738   -2.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7863   -2.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5724   -2.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583   -3.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5724   -3.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7863   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738   -3.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738   -4.7282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485   -3.9103    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -2.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367   -1.0253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367   -0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486    0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486    1.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367    1.4452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0751    1.0286    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 20  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
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02203

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=C2CCOC2=C(C=C1Cl)C(=O)NC1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H18ClN3O2/c15-11-7-10(13-9(12(11)16)3-6-20-13)14(19)18-8-1-4-17-5-2-8/h7-8,17H,1-6,16H2,(H,18,19)

> <INCHI_KEY>
ARFCANNJTSJXLS-UHFFFAOYSA-N

> <FORMULA>
C14H18ClN3O2

> <MOLECULAR_WEIGHT>
295.77

> <EXACT_MASS>
295.1087545

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.865255133218742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
0.3486563286666664

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.506718744404026

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.644523210972121

> <JCHEM_PKA_STRONGEST_BASIC>
10.029744737178097

> <JCHEM_POLAR_SURFACE_AREA>
76.38

> <JCHEM_REFRACTIVITY>
79.46749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02203

> <NAME>
N-desalkyl prucalopride

$$$$