250
  Mrv0541 02231214332D          

 17 18  0  0  0  0            999 V2000
    2.4751    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -3.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    3.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    2.4751    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  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00250

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2

> <INCHI_KEY>
MQJKPEGWNLWLTK-UHFFFAOYSA-N

> <FORMULA>
C12H12N2O2S

> <MOLECULAR_WEIGHT>
248.301

> <EXACT_MASS>
248.061948328

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.8374045297574522e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
25.050311165926733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-aminobenzenesulfonyl)aniline

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
1.2702285519999998

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.391712007947518

> <JCHEM_POLAR_SURFACE_AREA>
86.17999999999999

> <JCHEM_REFRACTIVITY>
68.99100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00250

> <SECONDARY_ACCESSION_NUMBERS>
APRD00345

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Dapsone

> <SYNONYMS>
1,1'-sulfonylbis(4-aminobenzene); 1,1'-Sulfonylbis[4-aminobenzene]; 4-(4-amino-benzenesulfonyl)-phenylamine; 4-(4-aminophenylsulfonyl)aniline; 4-(4-aminophenylsulfonyl)benzenamine; 4-aminophenyl sulfone; 4,4'-dapsone; 4,4'-diaminodiphenyl sulfone; 4,4'-Diaminodiphenyl sulphone; 4,4'-Diaminodiphenylsulfone; 4,4'-sulfonylbisaniline; 4,4'-Sulfonylbisbenzenamine; 4,4'-Sulfonylbisbenzeneamine; 4,4'-Sulfonyldianilin; 4,4'-sulfonyldianiline; bis(4-aminophenyl)sulfone; Bis(p-aminophenyl) sulfone; DADPS; Dapsona; Dapsone; Dapsonum; DDS; Diaphenylsulfone; p-aminophenyl sulfone; p,p-sulphonylbisbenzamine; p,p-sulphonylbisbenzenamine; p,p'-diaminodiphenyl sulfone

> <PRODUCTS>
011503 Dapsone 6% / Niacinamide 2% / Spironolactone 5%; 011504 Dapsone 8.5% / Niacinamide 4%; Aczone; Aczone 7.5; Avlosulfon Tab 100mg; Dapsone; Dapsone 6% / Niacinamide 2% / Spironolactone 5%; Dapsone 6% / Niacinamide 2% / Tretinoin 0.025%; Dapsone 6% / Niacinamide 4%; Dapsone 8.5% / Niacinamide 2% / Spironolactone 5%; Dapsone 8.5% / Niacinamide 2% / Tretinoin 0.025%; Dapsone 8.5% / Niacinamide 4%; Mar-dapsone; Riva-dapsone; Taro-dapsone

$$$$