409
  Mrv1909 07142022082D          

 14 14  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
    4.5084    0.3289    0.0000 N   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 10  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  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
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03197

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(C(N)=O)C(OC)=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10BrNO3/c1-13-6-4-3-5(10)8(14-2)7(6)9(11)12/h3-4H,1-2H3,(H2,11,12)

> <INCHI_KEY>
DPDQIKPORRDZJR-UHFFFAOYSA-N

> <FORMULA>
C9H10BrNO3

> <MOLECULAR_WEIGHT>
260.087

> <EXACT_MASS>
258.984406

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.4030025682594743e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
21.325348679557038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-bromo-2,6-dimethoxybenzamide

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
1.2772962043333331

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.61868161548244

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5058547496699133

> <JCHEM_POLAR_SURFACE_AREA>
61.55

> <JCHEM_REFRACTIVITY>
55.68560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.19e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03197

> <NAME>
Remoxipride Metabolite FLA 853

$$$$