Mrv1652312081619462D          

 16 15  0  0  0  0            999 V2000
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1986    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1986   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -1.3406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -2.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591   -1.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3091   -1.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001076

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)=O.NCC1=CC=C(C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2O2S.C2H4O2/c8-5-6-1-3-7(4-2-6)12(9,10)11;1-2(3)4/h1-4H,5,8H2,(H2,9,10,11);1H3,(H,3,4)

> <INCHI_KEY>
UILOTUUZKGTYFQ-UHFFFAOYSA-N

> <FORMULA>
C9H14N2O4S

> <MOLECULAR_WEIGHT>
246.28

> <EXACT_MASS>
246.067428113

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
18.238670053809514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(aminomethyl)benzene-1-sulfonamide; acetic acid

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-0.5174302431445267

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.249408572924686

> <JCHEM_PKA_STRONGEST_BASIC>
9.04448489293488

> <JCHEM_POLAR_SURFACE_AREA>
86.18

> <JCHEM_REFRACTIVITY>
46.6893

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetic acid; emilene

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001076

> <NAME>
Mafenide Acetate

> <DRUG_DRUGBANK_ID>
DB06795

> <DRUG_NAME>
Mafenide

> <CAS_NUMBER>
13009-99-9

> <UNII>
RQ6LP6Z0WY

$$$$