19988
  -OEChem-10061700123D

 33 34  0     0  0  0  0  0  0999 V2000
   -3.0753   -1.5668    0.4127 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5922    1.1995   -0.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002    2.8697    0.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3431   -2.0295   -1.1315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968    0.6341    2.3251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104   -2.6748    1.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3114   -1.0133    0.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353   -0.2448    0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616    0.6108    0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269   -0.4369    0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196    0.9896   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874    1.8391    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3956    2.0313   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6579    0.3837    1.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121   -0.1102    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370   -0.3896   -1.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9987   -0.3044    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483   -0.8632   -1.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0100   -0.7779   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7347   -1.0573   -1.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8601    0.9110   -2.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011   -1.3877    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947    2.9937   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507   -0.2527   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2394   -0.0944    1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346   -1.0808   -2.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0120   -0.9292    0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599    2.6086    0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5221   -1.4260   -2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0847    0.2887   -2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9327    1.8537   -2.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8204    0.3922   -2.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5494   -2.3509   -1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 33  1  0  0  0  0
  5 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11185

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(C=C(C(=O)C2=CC=CC=C2)C(O)=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)

> <INCHI_KEY>
CXVGEDCSTKKODG-UHFFFAOYSA-N

> <FORMULA>
C14H12O6S

> <MOLECULAR_WEIGHT>
308.3

> <EXACT_MASS>
308.03545928

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
29.143297148701055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-benzoyl-4-hydroxy-2-methoxybenzene-1-sulfonic acid

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
2.8022689826666665

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.567169921332094

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4157440429829276

> <JCHEM_PKA_STRONGEST_BASIC>
-4.958492295126123

> <JCHEM_POLAR_SURFACE_AREA>
100.89999999999999

> <JCHEM_REFRACTIVITY>
75.7001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sungard

> <JCHEM_VEBER_RULE>
0

$$$$