Mrv1718005171813162D          

 21 22  0  0  0  0            999 V2000
    1.2486   -0.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1797   -0.2332    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344    0.1845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5013   -1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    0.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846   -0.2235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271   -1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295    1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8988    0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5975   -0.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283   -0.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    1.4234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6130   -0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8988    1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7821   -1.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271    1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0413    1.4234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271    0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6130    1.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1845    1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0413   -1.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
 10  2  2  0  0  0  0
 11  2  2  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
 15  4  1  0  0  0  0
 16 19  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  2  0  0  0  0
 20  8  1  0  0  0  0
 21  7  1  0  0  0  0
  6  7  2  0  0  0  0
 18 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14033

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)N(C1=C(C)C(C)=NO1)S(=O)(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H15N3O4S/c1-8-9(2)15-20-13(8)16(10(3)17)21(18,19)12-6-4-11(14)5-7-12/h4-7H,14H2,1-3H3

> <INCHI_KEY>
JFNWFXVFBDDWCX-UHFFFAOYSA-N

> <FORMULA>
C13H15N3O4S

> <MOLECULAR_WEIGHT>
309.34

> <EXACT_MASS>
309.078327149

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.23974289684212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-aminobenzenesulfonyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)acetamide

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.7192214183333339

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.098566052835444

> <JCHEM_PKA_STRONGEST_BASIC>
1.6134494619589568

> <JCHEM_POLAR_SURFACE_AREA>
106.5

> <JCHEM_REFRACTIVITY>
77.48450000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfisoxazole acetyl

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14033

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT000856

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Acetyl sulfisoxazole

> <SYNONYMS>
Sulfisoxazole acetyl

> <PRODUCTS>
Erythromycin Ethylsuccinate and Sulfisoxazole Acetyl; Gantrisin; Pediazole

$$$$