4831
  Mrv0541 02231217572D          

 20 21  0  0  0  0            999 V2000
    1.6500    1.2035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4465    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8797    3.2615    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.9215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.9215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5471    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    2.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6867    3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5 12  2  0  0  0  0
  6 20  1  0  0  0  0
  7 20  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04831

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)COC1=C(Cl)C(Cl)=C(C=C1)C(=O)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)

> <INCHI_KEY>
AGHANLSBXUWXTB-UHFFFAOYSA-N

> <FORMULA>
C13H8Cl2O4S

> <MOLECULAR_WEIGHT>
331.171

> <EXACT_MASS>
329.952034848

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998351492132289

> <JCHEM_AVERAGE_POLARIZABILITY>
30.44574449914133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2,3-dichloro-4-(thiophene-2-carbonyl)phenoxy]acetic acid

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
3.8738816216666665

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.217162654722368

> <JCHEM_PKA_STRONGEST_BASIC>
-4.964785060690247

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
75.6808

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04831

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Tienilic acid

> <SYNONYMS>
(2,3-Dichloro-4-(2-thenoyl)phenoxy)acetic acid; (2,3-Dichloro-4-(2-thiophenecarbonyl)phenoxy)acetic acid; 4-(2-Theonyl)-2,3-dichlorphenoxyessigsäure; 4-(2-Thienylketo)-2,3-dichlorophenoxyacetic acid; Acide tiénilique; ácido tienilico; Acidum tienilicum; Thienylic acid; Ticrynafen; Tienilic acid; Tienilico acido

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