409
  Mrv1909 07142022022D          

 20 21  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
    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
  1 16  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  4 15  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  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
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03192

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(C(=O)NC[C@@H]2CCCN2)C(OC)=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19BrN2O3/c1-19-11-6-5-10(15)13(20-2)12(11)14(18)17-8-9-4-3-7-16-9/h5-6,9,16H,3-4,7-8H2,1-2H3,(H,17,18)/t9-/m0/s1

> <INCHI_KEY>
JWLWCWUTIRTMCX-VIFPVBQESA-N

> <FORMULA>
C14H19BrN2O3

> <MOLECULAR_WEIGHT>
343.221

> <EXACT_MASS>
342.057905

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.016394933278382

> <JCHEM_AVERAGE_POLARIZABILITY>
32.13866523570836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-bromo-2,6-dimethoxy-N-{[(2S)-pyrrolidin-2-yl]methyl}benzamide

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.6021333916666671

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.06342596923082

> <JCHEM_PKA_STRONGEST_BASIC>
10.561184884773045

> <JCHEM_POLAR_SURFACE_AREA>
59.59

> <JCHEM_REFRACTIVITY>
80.51790000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-bromo-2,6-dimethoxy-N-[(2S)-pyrrolidin-2-ylmethyl]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03192

> <NAME>
Remoxipride Metabolite FLA 838

$$$$