8536
  -OEChem-11252016453D

 27 28  0     1  0  0  0  0  0999 V2000
   -2.9079   -0.1658    0.1778 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924   -0.5661    1.6997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7409   -2.1112    0.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3523   -1.3452   -0.5237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617    1.0642    0.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    2.9219    0.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500    0.2189   -0.3896 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7778    1.4740    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -0.9590   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003    0.4299   -1.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1245   -0.6886    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842    1.7712    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116    0.6203    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -1.7641   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918    0.8518    0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960   -1.5287    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8802   -0.2235    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160    1.3962    1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495    2.3476    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6251   -0.4791   -2.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9988    1.2301   -2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187    0.6931   -2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6711   -2.7915   -0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3943    1.8599    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750   -1.4909    1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896   -2.3645    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.0430    0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2 25  1  0  0  0  0
  3  9  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15944

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1(CC(=O)C2=C(C=CC=C2)C1=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O5S/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13/h2-5H,6H2,1H3,(H,14,15,16)

> <INCHI_KEY>
WIXFIQKTHUVFDI-UHFFFAOYSA-N

> <FORMULA>
C11H10O5S

> <MOLECULAR_WEIGHT>
254.26

> <EXACT_MASS>
254.024894596

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0000000162601999

> <JCHEM_AVERAGE_POLARIZABILITY>
23.265966368176933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-1,4-dioxo-1,2,3,4-tetrahydronaphthalene-2-sulfonic acid

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
0.8691278926666667

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.70703564488432

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4721387051475514

> <JCHEM_PKA_STRONGEST_BASIC>
-7.437532857054727

> <JCHEM_POLAR_SURFACE_AREA>
88.50999999999999

> <JCHEM_REFRACTIVITY>
59.80630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fimasartan potassium

> <JCHEM_VEBER_RULE>
0

$$$$