259
  Mrv0541 02231214332D          

 11 11  0  0  0  0            999 V2000
    2.4751    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00259

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC=C(C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)

> <INCHI_KEY>
FDDDEECHVMSUSB-UHFFFAOYSA-N

> <FORMULA>
C6H8N2O2S

> <MOLECULAR_WEIGHT>
172.205

> <EXACT_MASS>
172.0306482

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.388470910160892e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
16.24881990064903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-aminobenzene-1-sulfonamide

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
-0.24964936833333337

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.990054903867138

> <JCHEM_PKA_STRONGEST_BASIC>
2.2653256426712796

> <JCHEM_POLAR_SURFACE_AREA>
86.17999999999999

> <JCHEM_REFRACTIVITY>
42.91630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00259

> <SECONDARY_ACCESSION_NUMBERS>
APRD00438

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sulfanilamide

> <SYNONYMS>
4-aminobenzene sulfonic acid amide; 4-azanylbenzenesulfonamide; p-aminobenzenesulfamide; p-aminobenzenesulfonamide; para-aminobenzenesulfonamide; Prontosil album; SA; Streptocide; Sulfamine; Sulfanilamida; Sulfanilamide; Sulfanilamidum; Sulphanilamide

> <PRODUCTS>
AVC Vaginal; Avc; Avc Cream - 15%

> <INTERNATIONAL_BRANDS>
Streptocid

$$$$