Mrv1909 01012023402D          

 24 25  0  0  0  0            999 V2000
   -0.4976    0.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976   -0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2121    0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167    0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2121   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266    0.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9312    0.3324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167    1.5699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266   -0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167   -1.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6410    0.7449    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457    0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555    1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0535    0.0304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2285    1.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602    0.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0700    0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138    0.6680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464   -0.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659    0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2854    1.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534   -0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700    1.7300    0.0000 C   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
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 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>
DB13273

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N2O4S/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)

> <INCHI_KEY>
UNRHXEPDKXPRTM-UHFFFAOYSA-N

> <FORMULA>
C17H26N2O4S

> <MOLECULAR_WEIGHT>
354.47

> <EXACT_MASS>
354.161328499

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <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

> <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>
DB13273

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sultopride

> <SYNONYMS>
Sultopride; Sultopridum; Sultroprida

> <INTERNATIONAL_BRANDS>
Barnetil; Topral

> <SALTS>
Sultopride hydrochloride

$$$$