695
  Mrv1652305271900132D          

 21 22  0  0  0  0            999 V2000
    1.6500    1.5381    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.3631    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -2.6593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    2.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    2.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    3.1881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6970   -2.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -3.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  6 18  1  0  0  0  0
  7 18  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB000956

> <DATABASE_NAME>
foodb

> <SMILES>
NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)

> <INCHI_KEY>
ZZUFCTLCJUWOSV-UHFFFAOYSA-N

> <FORMULA>
C12H11ClN2O5S

> <MOLECULAR_WEIGHT>
330.744

> <EXACT_MASS>
330.007719869

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
30.554962070680062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-2-{[(furan-2-yl)methyl]amino}-5-sulfamoylbenzoic acid

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
1.7484020586666662

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.830331077568495

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.251508024776027

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5214274626562077

> <JCHEM_POLAR_SURFACE_AREA>
122.63000000000001

> <JCHEM_REFRACTIVITY>
77.47420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
furosemide

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000956

> <GENERIC_NAME>
Frusemide

$$$$