322
  Mrv0541 02241213082D          

 25 26  0  0  0  0            999 V2000
   -3.1138   -2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9834   -2.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2934   -2.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330   -0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815    0.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    0.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1764    0.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8909   -0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -0.9284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3959    1.5466    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0330    2.3716    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084   -2.1980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7285   -1.4133    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634   -1.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815    1.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330    1.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5988   -3.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -2.8654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494   -2.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -1.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    1.5466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162   -0.6633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 13  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  2  0  0  0  0
  7  4  2  0  0  0  0
  7 19  1  0  0  0  0
  8 15  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  1  0  0  0
 10 16  1  0  0  0  0
 10 25  1  6  0  0  0
 13  3  1  0  0  0  0
 13 16  1  0  0  0  0
 14  2  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 16 23  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20  1  2  0  0  0  0
 21  2  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06998

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CC2=C(Br)C(Br)=C(O)C(OCC)=C2)SC(=S)N(CC(O)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H13Br2NO5S2/c1-2-22-7-3-6(10(15)11(16)12(7)20)4-8-13(21)17(5-9(18)19)14(23)24-8/h3,8,20H,2,4-5H2,1H3,(H,18,19)/t8-/m1/s1

> <INCHI_KEY>
ABQHPGHMYXJJIV-MRVPVSSYSA-N

> <FORMULA>
C14H13Br2NO5S2

> <MOLECULAR_WEIGHT>
499.195

> <EXACT_MASS>
496.860189205

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1035801519337376

> <JCHEM_AVERAGE_POLARIZABILITY>
40.05550260578175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(5R)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
3.9719319366666657

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.937215996157101

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.298943232210397

> <JCHEM_PKA_STRONGEST_BASIC>
-4.915018263342197

> <JCHEM_POLAR_SURFACE_AREA>
87.07000000000001

> <JCHEM_REFRACTIVITY>
102.06299999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06998

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[(5R)-5-(2,3-dibromo-5-ethoxy-4-hydroxybenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid

$$$$