Mrv0541 09071315402D          

 30 32  0  0  0  0            999 V2000
    3.8797    2.9274    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5471    1.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    2.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6867    3.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -4.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -4.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645   -4.4932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -5.3181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0790   -5.7307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7934   -5.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.0807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -5.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -6.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -5.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
 30 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  6  0  0  0
 21 25  1  1  0  0  0
 22 26  1  6  0  0  0
 23 27  1  0  0  0  0
 19 28  1  1  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00164

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C(=O)OC(=O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O)C1=CC=C(C=C1)C(=O)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O9S/c1-9(10-4-6-11(7-5-10)13(21)12-3-2-8-30-12)18(25)29-20(27)17-15(23)14(22)16(24)19(26)28-17/h2-9,14-17,19,22-24,26H,1H3/t9?,14-,15-,16+,17-,19?/m0/s1

> <INCHI_KEY>
JSDNVZNTHLHVBN-MMWQRLKXSA-N

> <FORMULA>
C20H20O9S

> <MOLECULAR_WEIGHT>
436.432

> <EXACT_MASS>
436.082802928

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.542613306908651e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
41.66963464979099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(thiophene-2-carbonyl)phenyl]propanoyl (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
1.0481221243333332

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.603984668651472

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.283179311645425

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686351074670259

> <JCHEM_POLAR_SURFACE_AREA>
150.59

> <JCHEM_REFRACTIVITY>
101.9909

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00164

> <NAME>
Suprofen glucuronide

$$$$