1015
  Mrv0541 02231215102D          

 17 18  0  0  0  0            999 V2000
    2.4751    0.6631    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0828    2.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.4882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758    2.7212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.6369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9433    1.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953    2.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3158    2.0920    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  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01015

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)

> <INCHI_KEY>
InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.986434544882528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
253.052111923

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H11N3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.7905493986666665

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MASS>
253.278

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.160732172136757

> <JCHEM_PKA_STRONGEST_BASIC>
1.9717778683222775

> <JCHEM_POLAR_SURFACE_AREA>
98.22

> <JCHEM_REFRACTIVITY>
64.4958

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfamethoxazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01015

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sulfamethoxazole

> <SYNONYMS>
3-(p-Aminophenylsulfonamido)-5-methylisoxazole; 3-Sulfanilamido-5-methylisoxazole; 4-Amino-N-(5-methyl-3-isoxazolyl)benzenesulfonamide; SMX

> <BRANDS>
Gantanol; Sinomin

$$$$