Mrv1572004221606352D          

 25 25  0  0  0  0            999 V2000
   -0.6980   -2.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908    3.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618   -1.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850   -2.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7763    3.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796   -3.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345   -2.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908    1.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9546   -3.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618    1.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671   -1.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671   -1.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7763    1.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7763    0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526    0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526   -0.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997   -2.4106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671    0.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487    2.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6013    2.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7763   -0.6882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7763    2.6118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0381    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  2  0  0  0  0
 15 11  1  0  0  0  0
 16  9  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  4  0  0  0
 18 17  2  0  0  0  0
 19  4  1  0  0  0  0
 19 10  1  0  0  0  0
 19 13  1  0  0  0  0
 20 17  1  0  0  0  0
 23  3  1  0  0  0  0
 23 16  1  0  0  0  0
 24  5  1  0  0  0  0
 24 14  1  0  0  0  0
 24 21  2  0  0  0  0
 24 22  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020279

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.CCN1CCCC1CN=C(O)C1=C(OC)C=CC(=C1)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>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.32096879449857

> <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-methoxybenzene-1-carboximidic acid hydrochloride

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
0.9116044091413463

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.1948486345502065

> <JCHEM_PKA_STRONGEST_BASIC>
7.897102743676873

> <JCHEM_POLAR_SURFACE_AREA>
79.2

> <JCHEM_REFRACTIVITY>
95.66609999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sultopride hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sultopride hydrochloride

> <CAS>
23694-17-9

$$$$