1600
  Mrv0541 02231215352D          

 18 19  0  0  1  0            999 V2000
    3.1652    0.9447    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4638    2.7098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132    1.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078    1.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722    1.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    0.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229    2.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327   -0.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283    1.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01600

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O3S/c1-9(14(16)17)11-7-8-12(18-11)13(15)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)

> <INCHI_KEY>
InChIKey=GUHPRPJDBZHYCJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.777139412484352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
260.05071494

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H12O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5-benzoylthiophen-2-yl)propanoic acid

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
3.658654214

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MASS>
260.308

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.03430557260978

> <JCHEM_PKA_STRONGEST_BASIC>
-7.8159756912028655

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
69.18960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tiaprofenic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01600

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tiaprofenic acid

> <SYNONYMS>
2-(5-Benzoyl-thiophen-2-yl)-propionic acid; 5-Benzoyl-alpha-methyl-2-thiopheneacetic acid; Acide tiaprofenique; Acido tiaprofenico; Acidum tiaprofenicum; Tiaprofensäure

> <BRANDS>
Surgam; Surgam SR; Surgamyl

$$$$