263
  Mrv0541 02231214332D          

 18 19  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
    3.2758    2.7212    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
    4.0828    2.8927    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
    3.1895    1.9007    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
    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
    4.1148    0.7581    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
    2.4751   -1.8119    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  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00263

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3

> <INCHI_KEY>
InChIKey=NHUHCSRWZMLRLA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
26.92608944822496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
267.067761987

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H13N3O3S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
0.7306131126666664

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MASS>
267.304

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.804935006005729

> <JCHEM_PKA_STRONGEST_BASIC>
2.1668008239015366

> <JCHEM_POLAR_SURFACE_AREA>
98.22

> <JCHEM_REFRACTIVITY>
67.91860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfisoxazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00263

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sulfisoxazole

> <SYNONYMS>
Sulfadimethylisoxazole; Sulfafurazol; Sulfafurazole; Sulfaisoxazole; Sulfasoxazole; Sulfisonazole; Sulfisoxasole; Sulfisoxazol; Sulfofurazole; Sulphafurazol; Sulphafurazole; Sulphaisoxazole; Sulphisoxazol; Sulphofurazole

> <BRANDS>
Gantrisin; Neoxazol

> <SALTS>
Acetyl sulfisoxazole

$$$$