Mrv0541 09011310102D          

 21 22  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    3.4329    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
    4.6867    4.2580    0.0000 O   0  5  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
 19 21  1  0  0  0  0
M  CHG  1  21  -1
M  END
> <DATABASE_ID>
DBMET01171

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)COC1=C(Cl)C(Cl)=C(C=C1)C(=O)C1=CC=C([O-])S1

> <INCHI_IDENTIFIER>
InChI=1S/C13H8Cl2O5S/c14-11-6(13(19)8-3-4-10(18)21-8)1-2-7(12(11)15)20-5-9(16)17/h1-4,18H,5H2,(H,16,17)/p-1

> <INCHI_KEY>
WBHMKGJXNGKCIY-UHFFFAOYSA-M

> <FORMULA>
C13H7Cl2O5S

> <MOLECULAR_WEIGHT>
346.163

> <EXACT_MASS>
344.939124438

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9996909825836124

> <JCHEM_AVERAGE_POLARIZABILITY>
31.072387565651823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[4-(carboxymethoxy)-2,3-dichlorobenzoyl]thiophen-2-olate

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.7363122716666664

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3912255864119016

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.784398942541677

> <JCHEM_PKA_STRONGEST_BASIC>
-4.964798918924386

> <JCHEM_POLAR_SURFACE_AREA>
86.66

> <JCHEM_REFRACTIVITY>
87.37190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01171

> <NAME>
Ticrynafen S-oxide

$$$$