695
  Mrv0541 02231214562D          

 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
> <DRUGBANK_ID>
DB00695

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Furosemide

> <SYNONYMS>
Dihydroflumethiazide; Frusemid; Frusemide; Furosemid; Furosemida [INN-Spanish]; Furosemidu [Polish]; Furosemidum [INN-Latin]; Fursemid; Fursemida; Fursemide; Metflorylthiazidine; Methforylthiazidine

> <BRANDS>
Aisemide; Aldalix; Aldic; Aluzine; Anfuramaide; Apo-Frusemide; Apo-Furosemide; Aquarid; Aquasin; Arasemide; Beronald; Bioretic; Bristab; Bristurin; Cetasix; Depix; Desal; Desdemin; Di-Ademil; Dirine; Disal; Discoid; Disemide; Diucardin; Diumide-K; Diural; Diurapid; Diuretic Salt; Diurin; Diurolasa; Diusemide; Diusil; Diuzol; Dranex; Dryptal; Durafurid; Edemid; Edenol; Eliur; Elodrine; Endural; Errolon; Eutensin; Farsix; Finuret; Fluidrol; Fluss; Franyl; Frumex; Frumide; Frusedan; Frusema; Frusemin; Frusenex; Frusetic; Frusid; Fulsix; Fuluvamide; Fuluvamine; Furanthril; Furanthryl; Furantril; Furanturil; Furesis; Furetic; Furex; Furfan; Furix; Furmid; Furo-Basan; Furo-Puren; Furobeta; Furocot; Furodiurol; Furodrix; Furomen; Furomex; Furomide M.D.; Furorese; Furosan; Furose; Furosedon; Furosemix; Furoside; Furosifar; Furosix; Furoter; Furovite; Fursol; Fusid; Golan; Hissuflux; Hydol; Hydrenox; Hydrex; Hydro; Hydro-Rapid; Hydroled; Impugan; Jenafusid; Katlex; Kofuzon; Kolkin; Kutrix; Lasemid; Lasex; Lasiletten; Lasilix; Lasix; Lasix Retard; Lasix Special; Laxur; Lazix; Leodrine; Less Diur; Liside; Logirene; Lowpston; Lowpstron; Luscek; Macasirool; Marsemide; Mirfat; Mita; Moilarorin; Myrosemide; Nadis; Nelsix; Neo-Renal; Novosemide; Odemase; Odemex; Oedemex; Olmagran; Polysquall A; Prefemin; Profemin; Promedes; Promide; Protargen; Puresis; Radisemide; Radonna; Radouna; Retep; Rodiuran; Rontyl; Rosemide; Rosis; Rusyde; Sal Diureticum; Salinex; Salix; Salurex; Salurid; Saluron; Seguril; Selectofur; Sigasalur; Sisuril; Spirofur; Synephron; Transit; Trofurit; Uremide; Uresix; Urex; Urex-M; Urian; Uridon; Uritol; Urosemide; Vergonil; Vesix; Yidoli; Zafimida

> <CHEMICAL_FORMULA>
C12H11ClN2O5S

> <MOLECULAR_WEIGHT>
330.744

> <EXACT_MASS>
330.007719869

> <IUPAC_NAME>
4-chloro-2-[(furan-2-ylmethyl)amino]-5-sulfamoylbenzoic acid

> <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>
InChIKey=ZZUFCTLCJUWOSV-UHFFFAOYSA-N

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

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_ACIDIC_PKA>
9.83

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
1.75

> <ALOGPS_LOGS>
-3.5

> <JCHEM_POLARIZABILITY>
30.55

> <JCHEM_POLAR_SURFACE_AREA>
122.63

> <JCHEM_REFRACTIVITY>
77.47

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

$$$$