Mrv1718012191817572D          

 25 27  0  0  0  0            999 V2000
    0.7867   -1.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0739   -1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0739   -2.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884   -2.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5767   -2.4227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639   -3.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5767   -3.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884   -3.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0739   -3.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0739   -4.7391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399   -3.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522   -3.9191    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399   -2.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -1.0261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383    1.4511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383    2.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511    2.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511    3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639    3.9201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383    3.9202    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 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
 21 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02198

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H22ClN3O4/c18-13-9-12(16-11(15(13)19)4-8-25-16)17(24)20-10-1-5-21(6-2-10)7-3-14(22)23/h9-10H,1-8,19H2,(H,20,24)(H,22,23)

> <INCHI_KEY>
HWWVYQZHHKFHHS-UHFFFAOYSA-N

> <FORMULA>
C17H22ClN3O4

> <MOLECULAR_WEIGHT>
367.83

> <EXACT_MASS>
367.1298839

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.088429538193544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[4-(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-amido)piperidin-1-yl]propanoic acid

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
-2.282942289357296

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.644509379387209

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4376041779681956

> <JCHEM_PKA_STRONGEST_BASIC>
9.004818379319929

> <JCHEM_POLAR_SURFACE_AREA>
104.88999999999999

> <JCHEM_REFRACTIVITY>
95.54619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[4-(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-amido)piperidin-1-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02198

> <NAME>
Desmethyl prucalopride acid

> <UNII>
HTJ7LWU0OZ

$$$$