Mrv1572004221604172D          

 24 25  0  0  1  0            999 V2000
    2.8294    0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425    0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.1759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7512    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    6.5384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.4134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272    0.6910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    3.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762    5.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9262    5.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    5.7134    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6297    1.5504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  1  6  0  0  0
 12  6  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 17 10  1  4  0  0  0
 17 15  2  0  0  0  0
 18  3  1  0  0  0  0
 18  8  1  0  0  0  0
 18 11  1  0  0  0  0
 19 15  1  0  0  0  0
 22  2  1  0  0  0  0
 22 14  1  0  0  0  0
 23 12  1  0  0  0  0
 23 16  1  0  0  0  0
 23 20  2  0  0  0  0
 23 21  2  0  0  0  0
 11 24  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM017833

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(CN=C(O)C2=C(OC)C=CC(=C2)S(N)(=O)=O)CCCN1CC

> <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>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.682446774471046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
-1.0721937732135067

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.56098336131822

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.1331096996173935

> <JCHEM_PKA_STRONGEST_BASIC>
9.22002143551118

> <JCHEM_POLAR_SURFACE_AREA>
105.21999999999998

> <JCHEM_REFRACTIVITY>
89.15479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-(-)-sulpiride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Levosulpiride

> <CAS>
23672-07-3

$$$$