Mrv1718011051812352D          

 17 18  0  0  0  0            999 V2000
   -0.6340   -0.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340   -1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484   -1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0629   -1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0629   -0.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484   -0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804   -0.1107    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774   -1.7608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7950   -0.5232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320    0.6037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930    0.6037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2967   -0.3603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2879    0.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774    0.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378    1.7608    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9  7  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  2  0  0  0  0
 13 10  1  0  0  0  0
 14 10  2  0  0  0  0
 15 13  2  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 15 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>
JLKIGFTWXXRPMT-UHFFFAOYSA-N

> <FORMULA>
C10H11N3O3S

> <MOLECULAR_WEIGHT>
253.278

> <EXACT_MASS>
253.052111923

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
24.986434546096792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.160732177952278

> <JCHEM_PKA_STRONGEST_BASIC>
1.9717819962605514

> <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

> <SECONDARY_ACCESSION_NUMBERS>
APRD00076

> <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; Sulfamethoxazole; Sulfametoxazol; Sulphamethoxazole

> <PRODUCTS>
Apo Sulfamethoxazole Tab 500mg; Apo-sulfatrim Oral Suspension; Bactrim; Bactrim DS; Bactrim DS Roche Tab; Bactrim Roche Inj; Bactrim Roche Suspension Paediatric; Bactrim Roche Tab; Nu-cotrimox Sus 40/8mg/ml; Nu-cotrimox Tab 400/80mg; Nu-cotrimox-DS Tab 800/160mg; Protrin Df Tab; Protrin Tab; Riva-sep DS; Roubac Tab 160/800; Roubac Tab 80/400; SULFAMETHOXAZOLE AND TRIMETHOPRIM double strength; SULFAMETHOXAZOLE and TRIMETHOPRIM; Septra; Septra DS; Septra DS Tablets; Septra Grape; Septra Injection; Septra Pediatric Suspension; Sulfameth/Trimeth-DS; Sulfamethox-TMP DS; Sulfamethoxazole; Sulfamethoxazole Tab 500mg; Sulfamethoxazole and Trimethoprim; Sulfamethoxazole and Trimethoprim (Double Strength); Sulfamethoxazole and Trimethoprim DS; Sulfamethoxazole and Trimethoprim Double Strength; Sulfamethoxazole and Trimethoprim Injection, BP; Sulfamethoxazole and Trimethoprim Tablets; Sulfamethoxazole and Trimethoprim for Injection, USP; Sulfatrim; Sulfatrim DS; Sulfatrim Pediatric; Teva-trimel; Teva-trimel DS; Trisulfa DS Tab; Trisulfa S Suspension; Trisulfa Tab; sulfamethoxazole-trimethoprim (SMZ)

> <INTERNATIONAL_BRANDS>
Gantanol; Sinomin; Urobak

$$$$