Mrv1572004221604162D          

 21 22  0  0  0  0            999 V2000
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  2  0  0  0  0
 20  1  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  2  0  0  0  0
 21 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB11185

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB11185

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sulisobenzone

> <SYNONYMS>
2-benzoyl-5-methoxy-1-phenol-4-sulfonic acid; 2-hydroxy-4-methoxybenzophenone-5-sulfonic acid; 3-benzoyl-4-hydroxy-6-methoxybenzenesulfonic acid; 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid; Benzophenone-4; Sulfisobenzone; Sulisobenzone

> <PRODUCTS>
3-IN-1 Active Moisturizer; Anti-frizz Sheets; BENEFIT Triple Performing Facial Broad Spectrum SPF15; Benefit Triple Performing Facial Emulsion Broad Spectrum SPF 15; Brillie Ultimate Soothing Sun Shield; CD Hydra Life Pro-Youth Protective Fluid; CD Hydra Life Pro-Youth Protective SPF 15; Cicatricure Gold Day With SPF; Face Oasis Plus Hydrating Fluid SPF 15; Givenchy Radically No Surgetics; Guerlain Super Aqua-Day; Hawaiian Tropic Herbal Protective Gel 15 SPF; Hawaiian Tropic Herbal Tanning Mist 2 SPF; Hydra Life CRème Pro-jeunesse Avec Protection Uva/uvb; Hydra Life Fluide Pro-jeunesse Avec Protection Uva/uvb; Hydraction Visible Defense Creme Legere Hydra-protectrice SPF 20; Hydraction Visible Defense Creme Riche Hydra-protectrice SPF 20; Moderate Protection Sun SPF 15; Nioxin Scalp Shield Sunscreen 20 SPF; Nioxin Scalp Treatment System 2 SPF 15 Sunscreen - Fine Hair; Nioxin Scalp Treatment System 4 SPF 15 Sunscreen - Fine Hair - Chemically Treated; Nioxin Scalp Treatment System 6 SPF 15 Sunscreen - Medium to Coarse Hair; Rayito de Sol; Sebamed Sun Cream SPF 16; Sebamed Sun Cream SPF 20; Sebamed Sun Cream SPF 8; Sebamed Sun Lotion SPF 16; Sebamed Sun Lotion SPF 20; Sebamed Sun Lotion SPF 8; Serious Shade Sunblock SPF 15; Sunscreen SPF 12; Sunscreen SPF 24; Triple Performing Facial Emulsion; Uha After Wax Moisturizing Lotion SPF 15

> <INTERNATIONAL_BRANDS>
Escalol 577; MS 40; Seesorb 101S; Spectra-sorb UV 284; Sungard; Syntase 230; Uval; Uvasorb S 5; Uvinul D 5030; Uvinul MS 40; Uvinul MS-40; Viosorb 111

> <SALTS>
Benzophenone-5

$$$$