409
  Mrv1909 07142022032D          

 23 24  0  0  1  0            999 V2000
    2.3650   -2.5584    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    0.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650   -0.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2228   -0.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766    1.2308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    0.3289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2228    1.5664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3091    2.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1161    2.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5286    1.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    1.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1481    0.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9327    0.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940   -0.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940   -0.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796   -1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084   -1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796   -2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084   -2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940   -2.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505   -1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9374   -1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3492    1.7578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 17  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 10 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03193

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN1[C@H](CNC(=O)C2=C(OC)C=CC(Br)=C2OC)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H21BrN2O4/c1-4-19-10(5-8-13(19)20)9-18-16(21)14-12(22-2)7-6-11(17)15(14)23-3/h6-7,10H,4-5,8-9H2,1-3H3,(H,18,21)/t10-/m0/s1

> <INCHI_KEY>
KKMILKURSZZOAM-JTQLQIEISA-N

> <FORMULA>
C16H21BrN2O4

> <MOLECULAR_WEIGHT>
385.258

> <EXACT_MASS>
384.06847

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.07266601448853323

> <JCHEM_AVERAGE_POLARIZABILITY>
36.13890404547162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-bromo-N-{[(2S)-1-ethyl-5-oxopyrrolidin-2-yl]methyl}-2,6-dimethoxybenzamide

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.3900891186666666

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.06147864635829

> <JCHEM_PKA_STRONGEST_BASIC>
-1.204490131863805

> <JCHEM_POLAR_SURFACE_AREA>
67.87

> <JCHEM_REFRACTIVITY>
90.18670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-bromo-N-{[(2S)-1-ethyl-5-oxopyrrolidin-2-yl]methyl}-2,6-dimethoxybenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03193

> <NAME>
Remoxipride Metabolite FLA 850

$$$$