165879
  -OEChem-02112017463D

 20 20  0     0  0  0  0  0  0999 V2000
    2.6700   -0.7854    0.2503 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6491   -0.1876   -0.8909 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774    2.4979   -0.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0265   -1.1399   -0.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9911    0.2680    1.1956 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1134   -2.0391    0.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329   -0.4393    0.3901 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8818   -2.1155   -0.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0259   -0.9070    0.0287 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4428    0.3104   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614   -0.5394   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9021   -0.0418   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064    1.6577   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385    1.3056    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9342    2.1553    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5265   -1.5846   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    3.2029    0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9893    1.7280    0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953    3.3897    0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852   -1.6329   -1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  2 10  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
M  CHG  2   7  -1   9   1
M  END
> <DATABASE_ID>
DB01800

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XMCCOOONGGUOLA-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$