409
  Mrv0541 02231214392D          

 22 23  0  0  1  0            999 V2000
    2.3645   -2.5585    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9762    1.2309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.3290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.5665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3087    2.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1157    2.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    1.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1477    0.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9323    0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.3210    0.0000 C   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
M  END
> <DATABASE_ID>
DB00409

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C16H23BrN2O3/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)/t11-/m0/s1

> <INCHI_KEY>
GUJRSXAPGDDABA-NSHDSACASA-N

> <FORMULA>
C16H23BrN2O3

> <MOLECULAR_WEIGHT>
371.269

> <EXACT_MASS>
370.089205259

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9616613768408316

> <JCHEM_AVERAGE_POLARIZABILITY>
36.246314686031766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.341989283666666

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.061706116866661

> <JCHEM_PKA_STRONGEST_BASIC>
8.399395861701947

> <JCHEM_POLAR_SURFACE_AREA>
50.800000000000004

> <JCHEM_REFRACTIVITY>
90.56120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00409

> <SECONDARY_ACCESSION_NUMBERS>
APRD00316

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Remoxipride

> <SYNONYMS>
Remoxiprida; Remoxipride; Remoxipridum

> <INTERNATIONAL_BRANDS>
Roxiam

> <SALTS>
Remoxipride hydrochloride

$$$$