Mrv1909 02112022462D          

 15 15  0  0  0  0            999 V2000
    0.7120    1.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7099    1.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7099    0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010   -0.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231    1.5668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231   -0.0508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210   -0.0508    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1320    0.3580    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4387   -0.8685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   -0.8758    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1320   -1.2910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077   -1.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6004   -0.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  9  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 12  2  0  0  0  0
 15 12  2  0  0  0  0
M  CHG  2   9   1  10  -1
M  END
> <DATABASE_ID>
DB01800

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(C=C1OS(O)(=O)=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H5NO7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,11,12,13)

> <INCHI_KEY>
XMCCOOONGGUOLA-UHFFFAOYSA-N

> <FORMULA>
C6H5NO7S

> <MOLECULAR_WEIGHT>
235.171

> <EXACT_MASS>
234.978672209

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1282236473162301

> <JCHEM_AVERAGE_POLARIZABILITY>
18.23513680203724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-hydroxy-5-nitrophenyl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
1.4807860156666666

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.832436957737616

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.897925718254789

> <JCHEM_PKA_STRONGEST_BASIC>
-5.590105142286204

> <JCHEM_POLAR_SURFACE_AREA>
126.97

> <JCHEM_REFRACTIVITY>
46.332100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01800

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01034

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Nitrocatechol sulfate

> <SYNONYMS>
2-hydroxy-5-nitrophenyl hydrogen sulfate; 2-Hydroxy-5-nitrophenyl sulfate; p-Nitrocatechol sulfate; para-Nitrocatechol sulfate

$$$$