1032
  Mrv0541 02231215112D          

 19 19  0  0  0  0            999 V2000
    3.0791    0.8745    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  4 19  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01032

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)

> <INCHI_KEY>
DBABZHXKTCFAPX-UHFFFAOYSA-N

> <FORMULA>
C13H19NO4S

> <MOLECULAR_WEIGHT>
285.359

> <EXACT_MASS>
285.103478791

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996578622221707

> <JCHEM_AVERAGE_POLARIZABILITY>
29.963000414701327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(dipropylsulfamoyl)benzoic acid

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
2.442872324333333

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.534349644303132

> <JCHEM_POLAR_SURFACE_AREA>
74.67999999999999

> <JCHEM_REFRACTIVITY>
73.8107

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01032

> <SECONDARY_ACCESSION_NUMBERS>
APRD00167

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Probenecid

> <SYNONYMS>
4-((Dipropylamino)sulfonyl)benzoic acid; 4-(Di-n-propylsulfamoyl)benzoesäure; 4-(N,N-Dipropylsulfamoyl)benzoesäure; p-(Dipropylsulfamoyl)benzoic acid; Probenecid; Probenecid acid; Probenecida; Probenecide; Probenecidum

> <PRODUCTS>
Benemid Tab 500mg; Benuryl; Pro Biosan Kit; Probenecid; Probenecid and Colchicine

> <INTERNATIONAL_BRANDS>
Benecid; Benemid; Probalan; Probecid; Proben

$$$$