Mrv1909 12142014112D          

 23 24  0  0  0  0            999 V2000
   -0.6252    0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907    0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907    1.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8137    0.3939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233    0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165    0.4286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9498    0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351    0.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1525   -0.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335   -0.4169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8296   -0.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166   -1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415    0.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0615    0.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0615   -0.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415   -0.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252   -0.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907   -0.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827   -1.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644    0.7615    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685    0.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4709    1.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5351    1.1357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 10  1  0  0  0  0
  1 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  1 17  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16021

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/t11-/m0/s1

> <INCHI_KEY>
BGRJTUBHPOOWDU-NSHDSACASA-N

> <FORMULA>
C15H23N3O4S

> <MOLECULAR_WEIGHT>
341.43

> <EXACT_MASS>
341.140927407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.960328051926854

> <JCHEM_AVERAGE_POLARIZABILITY>
35.59181101974545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2-methoxy-5-sulfamoylbenzamide

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
0.21877044980005902

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.510776926946727

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.239751559327397

> <JCHEM_PKA_STRONGEST_BASIC>
8.390642227473112

> <JCHEM_POLAR_SURFACE_AREA>
101.73

> <JCHEM_REFRACTIVITY>
88.63309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ketocaine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16021

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Levosulpiride

> <SYNONYMS>
Levosulpirida; Levosulpiride; Levosulpiridum; S-(-)-Sulpiride

$$$$