Mrv1718012191817582D          

 26 28  0  0  0  0            999 V2000
    0.7886   -1.0304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0742   -1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0742   -2.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902   -2.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802   -2.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685   -3.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802   -3.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902   -3.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0742   -3.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0742   -4.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414   -3.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552   -3.9296    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414   -2.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398   -1.0304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553    0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553    1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398    1.4524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541    2.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541    3.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0685    3.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0685    4.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755    1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755    0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6400   -5.1641    0.0000 O   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 25  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 24  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
 24 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02199

> <DATABASE_NAME>
drugbank

> <SMILES>
COCCCN1CCC(CC1)NC(=O)C1=C2OCCC2=C(NO)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H26ClN3O4/c1-25-9-2-6-22-7-3-12(4-8-22)20-18(23)14-11-15(19)16(21-24)13-5-10-26-17(13)14/h11-12,21,24H,2-10H2,1H3,(H,20,23)

> <INCHI_KEY>
TVLVYRVBHSHFCG-UHFFFAOYSA-N

> <FORMULA>
C18H26ClN3O4

> <MOLECULAR_WEIGHT>
383.87

> <EXACT_MASS>
383.161184

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.07113907272549

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.0818843593333338

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.182787301984575

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.301860887744464

> <JCHEM_PKA_STRONGEST_BASIC>
8.968305395876289

> <JCHEM_POLAR_SURFACE_AREA>
83.06

> <JCHEM_REFRACTIVITY>
102.95789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02199

> <NAME>
Prucalopride hydroxylamine

$$$$