887
  Mrv0541 02231215052D          

 25 26  0  0  0  0            999 V2000
    5.5540    2.2771    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7290    2.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3790    2.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -1.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6973    0.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4269   -0.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540    3.1021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4269   -1.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540    1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -2.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540   -0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    0.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4269   -3.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    2.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 20  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00887

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)

> <INCHI_KEY>
MAEIEVLCKWDQJH-UHFFFAOYSA-N

> <FORMULA>
C17H20N2O5S

> <MOLECULAR_WEIGHT>
364.416

> <EXACT_MASS>
364.10929245

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9975694596086587

> <JCHEM_AVERAGE_POLARIZABILITY>
37.20945156013083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
2.423461690439376

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.621964917204771

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.692785244410312

> <JCHEM_PKA_STRONGEST_BASIC>
2.6973733354427023

> <JCHEM_POLAR_SURFACE_AREA>
118.72000000000001

> <JCHEM_REFRACTIVITY>
95.78030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00887

> <SECONDARY_ACCESSION_NUMBERS>
APRD00294

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Bumetanide

> <SYNONYMS>
3-(aminosulfonyl)-5-(butylamino)-4-phenoxybenzoic acid; 3-butylamino-4-(phenoxy)-5-sulfamoylbenzoic acid; 3-butylamino-4-phenoxy-5-sulfamoyl-benzoic acid; 3-butylamino-4-phenoxy-5-sulfamoylbenzoic acid; Bumetanida; Bumetanide; Bumetanidum

> <PRODUCTS>
Bumetanide; Bumex; Burinex; Burinex - Tab 2mg

> <INTERNATIONAL_BRANDS>
Burinex; Fordiuran; Lunetoron

$$$$