Mrv1909 09111920582D          

 24 24  0  0  0  0            999 V2000
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   -0.1419    0.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728    0.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2856    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    0.6716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714    0.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499   -0.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9981    0.3274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1472    1.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884    0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806   -0.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585   -0.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075    0.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322   -0.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9008   -0.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0943   -0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5728    1.5566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7077    0.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519   -1.7357    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2219    2.8177    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  8  5  1  0  0  0  0
  6  2  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  1  0  0  0
  9  2  2  0  0  0  0
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 11  4  2  0  0  0  0
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 13  5  1  0  0  0  0
 14  7  1  0  0  0  0
 15  5  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 18 14  1  0  0  0  0
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  1  7  1  0  0  0  0
 13 16  1  0  0  0  0
  3 20  1  0  0  0  0
  1  3  2  0  0  0  0
  4 21  1  0  0  0  0
  2  1  1  0  0  0  0
 21 22  1  0  0  0  0
  3  4  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002889

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H25ClN2O3.ClH/c1-4-11-9-13(18)16(23-3)14(15(11)21)17(22)19-10-12-7-6-8-20(12)5-2;/h9,12,21H,4-8,10H2,1-3H3,(H,19,22);1H/t12-;/m0./s1

> <INCHI_KEY>
HFJFXXDHVWLIKX-YDALLXLXSA-N

> <FORMULA>
C17H26Cl2N2O3

> <MOLECULAR_WEIGHT>
377.31

> <EXACT_MASS>
376.1320481

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
36.8234147221038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-chloro-5-ethyl-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-6-hydroxy-2-methoxybenzamide hydrochloride

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
2.8471299644339356

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.67025365394629

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.8603234342506525

> <JCHEM_PKA_STRONGEST_BASIC>
8.676291702743043

> <JCHEM_POLAR_SURFACE_AREA>
61.80000000000001

> <JCHEM_REFRACTIVITY>
92.9031

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eticlopride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002889

> <NAME>
Eticlopride hydrochloride

> <DRUG_DRUGBANK_ID>
DB15492

> <DRUG_NAME>
Eticlopride

> <CAS_NUMBER>
97612-24-3

> <UNII>
HJ2CAH4TZ1

$$$$