Mrv0541 10291318032D          

 33 35  0  0  0  0            999 V2000
   -0.4017   -0.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162   -1.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162   -1.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4017   -2.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126   -1.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126   -1.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4017    0.2214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270   -0.6035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307   -0.6035    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162    0.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307    0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162    1.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307    1.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452    1.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452    0.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597    1.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018    1.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018    2.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163    3.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    3.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016   -3.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270    2.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270    1.8714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7416    1.4589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4560    1.8714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4560    2.6964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7415    3.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705    3.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416    0.6339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705    1.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    1.4588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1704    3.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8849    2.6965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 12  1  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  4 21  1  0  0  0  0
 20 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 24 29  1  6  0  0  0
 25 30  1  1  0  0  0
 23 31  1  1  0  0  0
 28 32  2  0  0  0  0
 28 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01281

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(NC2=C(Cl)C=C(O)C=C2F)C(CC(=O)OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21ClFNO9/c1-8-2-3-13(24-15-11(22)6-10(25)7-12(15)23)9(4-8)5-14(26)32-21-18(29)16(27)17(28)19(33-21)20(30)31/h2-4,6-7,16-19,21,24-25,27-29H,5H2,1H3,(H,30,31)/t16-,17-,18+,19-,21?/m0/s1

> <INCHI_KEY>
SEZLIFDZXOQYCW-DAZJWRSOSA-N

> <FORMULA>
C21H21ClFNO9

> <MOLECULAR_WEIGHT>
485.844

> <EXACT_MASS>
485.088887187

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0382369498674906

> <JCHEM_AVERAGE_POLARIZABILITY>
44.88952930460654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-[(2-{2-[(2-chloro-6-fluoro-4-hydroxyphenyl)amino]-5-methylphenyl}acetyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.0597290056666666

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.398598476793168

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.245567287107605

> <JCHEM_PKA_STRONGEST_BASIC>
0.1368548391986356

> <JCHEM_POLAR_SURFACE_AREA>
165.78

> <JCHEM_REFRACTIVITY>
110.19369999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01281

> <NAME>
4'-Carboxylumiracoxib glucuronide (M22)

$$$$