Mrv1909 01172003492D          

 20 20  0  0  0  0            999 V2000
   -3.5759    0.6185    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080   -1.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    1.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    0.2037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759   -1.0262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455    0.6185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375    0.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608    0.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455   -1.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375    0.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080   -1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608    0.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1599    1.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  2  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09018

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)CCNC(=O)C1=CC(Br)=C(N)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C14H22BrN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)

> <INCHI_KEY>
GIYAQDDTCWHPPL-UHFFFAOYSA-N

> <FORMULA>
C14H22BrN3O2

> <MOLECULAR_WEIGHT>
344.247

> <EXACT_MASS>
343.08953961

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9931950839240058

> <JCHEM_AVERAGE_POLARIZABILITY>
33.917291425485644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-5-bromo-N-[2-(diethylamino)ethyl]-2-methoxybenzamide

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
1.5619780133333332

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.60565119208211

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.580026898932392

> <JCHEM_PKA_STRONGEST_BASIC>
9.044345414539947

> <JCHEM_POLAR_SURFACE_AREA>
67.58999999999999

> <JCHEM_REFRACTIVITY>
86.3358

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromopride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09018

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Bromopride

> <SYNONYMS>
4-amino-5-bromo-N-[2-(diethylamino)ethyl]-2-methoxybenzamide; Bromoprid; Bromoprida; Bromopride; Bromopridum

> <INTERNATIONAL_BRANDS>
Bromopan; Digesan; Emepride; Emoril; Movipride; Plamet; Viadil

$$$$