409
  Mrv1909 07142022052D          

 24 25  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
    4.5308    2.0158    0.0000 O   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
  7 23  1  0  0  0  0
 10 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03195

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN1C(=O)CC[C@@]1(O)CNC(=O)C1=C(OC)C=CC(Br)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C16H21BrN2O5/c1-4-19-12(20)7-8-16(19,22)9-18-15(21)13-11(23-2)6-5-10(17)14(13)24-3/h5-6,22H,4,7-9H2,1-3H3,(H,18,21)/t16-/m1/s1

> <INCHI_KEY>
KNTUAXAXCJZADJ-MRXNPFEDSA-N

> <FORMULA>
C16H21BrN2O5

> <MOLECULAR_WEIGHT>
401.257

> <EXACT_MASS>
400.063385

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.71880019086181e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
36.83754443346764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
0.9717036109999997

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.245434322512928

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.541266198319514

> <JCHEM_PKA_STRONGEST_BASIC>
-1.511828502225867

> <JCHEM_POLAR_SURFACE_AREA>
88.1

> <JCHEM_REFRACTIVITY>
91.76440000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.25e-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>
DBMET03195

> <NAME>
Remoxipride Metabolite NCM 001

$$$$