Mrv1909 01012023432D          

 25 25  0  0  0  0            999 V2000
   -0.4975    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4975   -0.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2120    0.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2166    0.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2120   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2166   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9265    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9312    0.3323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2166    1.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9265   -0.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2166   -1.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6410    0.7447    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    0.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555    1.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534    0.0304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284    1.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0698    0.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1137    0.6678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462   -0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658    0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852    1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -0.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0698    1.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7267   -1.3613    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
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 17 20  1  0  0  0  0
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 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
  7 10  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002916

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCN1CCCC1CNC(=O)C1=CC(=CC=C1OC)S(=O)(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N2O4S.ClH/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3;/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20);1H

> <INCHI_KEY>
IGOWMQPOGQYFFM-UHFFFAOYSA-N

> <FORMULA>
C17H27ClN2O4S

> <MOLECULAR_WEIGHT>
390.92

> <EXACT_MASS>
390.1380062

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.943025969512464

> <JCHEM_AVERAGE_POLARIZABILITY>
38.072261595704354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(ethanesulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzamide hydrochloride

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.0802136386666672

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.706626497854636

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.224608689879442

> <JCHEM_PKA_STRONGEST_BASIC>
8.218851504177406

> <JCHEM_POLAR_SURFACE_AREA>
75.71

> <JCHEM_REFRACTIVITY>
95.14439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
meladrazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002916

> <NAME>
Sultopride hydrochloride

> <DRUG_DRUGBANK_ID>
DB13273

> <DRUG_NAME>
Sultopride

> <CAS_NUMBER>
23694-17-9

> <UNII>
8Q6926T32J

$$$$