Mrv1572004031615312D          

 21 23  0  0  0  0            999 V2000
   -3.1600   -0.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6349   -1.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2881   -1.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4664   -1.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915   -1.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -0.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954    0.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5251   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5374   -0.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707   -1.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913   -0.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036   -0.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900   -1.3455    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623    0.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365    1.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3324   -0.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530    0.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201   -0.8836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739    0.9891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  8  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  5 13  1  0  0  0  0
  9 13  1  0  0  0  0
 14 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06737

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10H,9H2,1H3,(H,19,20)

> <INCHI_KEY>
MUXFZBHBYYYLTH-UHFFFAOYSA-N

> <FORMULA>
C17H14O3S

> <MOLECULAR_WEIGHT>
298.36

> <EXACT_MASS>
298.066365485

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
31.1586937855727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{10-oxo-2-thiatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaen-6-yl}propanoic acid

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
3.761471369666667

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.923420891951654

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6685480884413937

> <JCHEM_PKA_STRONGEST_BASIC>
-7.614068865216467

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
83.6909

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{10-oxo-2-thiatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaen-6-yl}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06737

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Zaltoprofen

> <SYNONYMS>
Zaltoprofen; Zaltoprofene; Zaltoprofeno; Zaltoprofenum

> <INTERNATIONAL_BRANDS>
Borbit; Peleton; Peon; Salafapinon; Soleng; Soleton; Soluirubin; Zaltoprofen Tatsumi Kagaku; Zatferon; Zyrogen

$$$$