Mrv0541 02231216332D          

 25 27  0  0  0  0            999 V2000
    3.4656    0.3509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -0.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -2.5366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9897   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6548   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -1.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   -0.4741    0.0000 O   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  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
  9 15  2  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02925

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=CC(=CC(N2CCCC2)=C1OC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N2O5S/c18-25(22,23)15-11-12(17(20)21)10-14(19-8-4-5-9-19)16(15)24-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)(H2,18,22,23)

> <INCHI_KEY>
UJEWTUDSLQGTOA-UHFFFAOYSA-N

> <FORMULA>
C17H18N2O5S

> <MOLECULAR_WEIGHT>
362.4

> <EXACT_MASS>
362.093642386

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9977174538190265

> <JCHEM_AVERAGE_POLARIZABILITY>
35.84197158733383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-phenoxy-3-(pyrrolidin-1-yl)-5-sulfamoylbenzoic acid

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.2509880019999997

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.613149397040683

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.675413644408642

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6194029378973831

> <JCHEM_POLAR_SURFACE_AREA>
109.93

> <JCHEM_REFRACTIVITY>
93.68250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02925

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03308

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Piretanide

> <SYNONYMS>
Piretanida; Piretanide

> <INTERNATIONAL_BRANDS>
Arelix; Eurelix; Tauliz

$$$$