Mrv0541 11161311372D          

 35 38  0  0  0  0            999 V2000
    4.6712   -2.2060    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0838    2.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7739    3.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8463   -2.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4963   -2.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6712    1.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6712    0.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039    1.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3388    1.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6712   -1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192    1.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3858   -0.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9569   -0.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3858   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9569   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477    0.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    1.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6712   -3.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631    0.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215    1.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1234    1.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7364    1.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5211    1.6212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5649    2.6831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1342    2.1732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9626    2.9802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1780    3.2351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9188    1.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    1.1113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    2.4703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064    4.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5757    3.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7802    2.9380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 29  1  0  0  0  0
 25 27  1  0  0  0  0
 27 30  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 29 33  1  1  0  0  0
 28 34  1  6  0  0  0
 26 35  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET01294

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(=O)(=O)C1=CC=C(C=C1)C1=C(C(=O)OC1OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O11S/c1-35(30,31)13-9-7-12(8-10-13)15-14(11-5-3-2-4-6-11)21(29)33-22(15)34-23-18(26)16(24)17(25)19(32-23)20(27)28/h2-10,16-19,22-26H,1H3,(H,27,28)/t16-,17-,18+,19-,22?,23?/m0/s1

> <INCHI_KEY>
LHTQNDXIYIUWMV-JSXGDUDQSA-N

> <FORMULA>
C23H22O11S

> <MOLECULAR_WEIGHT>
506.479

> <EXACT_MASS>
506.088282236

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999210314738944

> <JCHEM_AVERAGE_POLARIZABILITY>
47.893848469126034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[3-(4-methanesulfonylphenyl)-5-oxo-4-phenyl-2,5-dihydrofuran-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.7461254546666667

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.163510050522474

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.943423322347591

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6865726309738016

> <JCHEM_POLAR_SURFACE_AREA>
176.89

> <JCHEM_REFRACTIVITY>
117.39070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01294

> <NAME>
5-Hydroxyrofecoxib O-glucuronide

$$$$