Mrv1652302241718332D          

 24 23  0  0  1  0            999 V2000
    2.3852    0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6707   -0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6707   -1.1019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -1.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832   -2.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2582   -2.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033   -1.5868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2186   -1.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471   -0.5249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375   -0.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506   -0.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090    0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937    0.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652    1.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521    2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675    1.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959    1.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887    0.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602    0.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456    2.4481    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068    0.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0914    0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7423    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.0214    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002343

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H23BrN2O3.ClH.H2O/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);1H;1H2/t11-;;/m0../s1

> <INCHI_KEY>
SPFVHFBNXPARTR-IDMXKUIJSA-N

> <FORMULA>
C16H26BrClN2O4

> <MOLECULAR_WEIGHT>
425.75

> <EXACT_MASS>
424.076448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.679037157729404

> <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 hydrate hydrochloride

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.341989283666666

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.061706116866663

> <JCHEM_PKA_STRONGEST_BASIC>
8.399395861701947

> <JCHEM_POLAR_SURFACE_AREA>
50.80000000000001

> <JCHEM_REFRACTIVITY>
90.56119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
remoxipride hydrate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002343

> <NAME>
Remoxipride hydrochloride

> <DRUG_DRUGBANK_ID>
DB00409

> <DRUG_NAME>
Remoxipride

> <CAS_NUMBER>
117591-79-4

> <UNII>
MH4OU8RWCW

$$$$