391
  Mrv0541 02231214392D          

 23 24  0  0  1  0            999 V2000
    5.2224   -2.0965    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -1.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -2.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9762    1.6929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.7910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.5090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3087    2.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1157    3.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1477    0.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9323    0.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  1  0  0  0  0
  3 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
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 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
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 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00391

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)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)

> <INCHI_KEY>
BGRJTUBHPOOWDU-UHFFFAOYSA-N

> <FORMULA>
C15H23N3O4S

> <MOLECULAR_WEIGHT>
341.426

> <EXACT_MASS>
341.140926929

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.960328051926854

> <JCHEM_AVERAGE_POLARIZABILITY>
36.17679678393971

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(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>
13.510776926946734

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.239751559327397

> <JCHEM_PKA_STRONGEST_BASIC>
8.390642227473112

> <JCHEM_POLAR_SURFACE_AREA>
101.73

> <JCHEM_REFRACTIVITY>
88.63310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00391

> <SECONDARY_ACCESSION_NUMBERS>
APRD00032

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Sulpiride

> <SYNONYMS>
(±)-sulpiride; 5-(Aminosulfonyl)-N-((1-ethyl-2-pyrrolidinyl)methyl)-2-methoxybenzamide; N-((1-Ethyl-2-pyrrolidinyl)methyl)-2-methoxy-5-sulfamoylbenzamide; N-((1-Ethyl-2-pyrrolidinyl)methyl)-5-sulfamoyl-o-anisamide; Sulpirid; Sulpirida; Sulpiride; Sulpiridum; Sulpyrid

> <INTERNATIONAL_BRANDS>
Bosnyl; Dogmatil; Dogmatyl; Dolmatil; Eglonyl; Espiride; Meresa; Modal

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