Mrv1909 03112015362D          

 20 21  0  0  0  0            999 V2000
   -0.7125    0.4661    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029    0.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259    1.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003    1.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114    0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -0.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417    0.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -0.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258   -0.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405   -1.1796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699   -1.1739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408   -1.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114   -1.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8506    0.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260    0.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547    0.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699   -1.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  3  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  2  0  0  0  0
 15  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  6  1  0  0  0  0
 16 10  2  0  0  0  0
 11 17  2  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00014

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N2O3S/c1-10(17)16-12-4-8-14(9-5-12)20(18,19)13-6-2-11(15)3-7-13/h2-9H,15H2,1H3,(H,16,17)

> <INCHI_KEY>
WDOCBIHNYYQINH-UHFFFAOYSA-N

> <FORMULA>
C14H14N2O3S

> <MOLECULAR_WEIGHT>
290.338

> <EXACT_MASS>
290.072513014

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0353858652521258e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
29.368457930375918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(4-aminobenzenesulfonyl)phenyl]acetamide

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
1.3368648733333328

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.495860561496775

> <JCHEM_PKA_STRONGEST_BASIC>
2.0282958390014154

> <JCHEM_POLAR_SURFACE_AREA>
89.25999999999999

> <JCHEM_REFRACTIVITY>
79.15360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-[(4-acetamidophenyl)sulfanyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00014

> <NAME>
Monoacetyldapsone

> <CAS_NUMBER>
565-20-8

> <UNII>
A4YKS8ULCN

$$$$