Mrv0541 07221312492D          

 38 41  0  0  0  0            999 V2000
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   -1.9821   -2.5450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696   -1.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7446   -0.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3321    0.3128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676    1.0665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0545    1.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1408    2.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270    3.2595    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6797    2.5253    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9612    2.3528    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    1.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404   -0.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -0.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994   -0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965   -2.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375   -1.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7855   -0.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3321   -1.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7446   -1.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3946   -3.2595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6965   -2.1325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9820   -3.2908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9820   -4.1158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6965   -4.5283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4110   -4.1158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4110   -3.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254   -4.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676   -4.5283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2676   -2.8783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399   -4.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  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
  6  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 21 22  1  0  0  0  0
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  6 23  2  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET00813

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=CC=C(C=C1)N1N=C(C=C1C1=CC=C(OC2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C22H20F3N3O9S/c23-22(24,25)15-9-14(28(27-15)11-3-7-13(8-4-11)38(26,34)35)10-1-5-12(6-2-10)36-21-18(31)16(29)17(30)19(37-21)20(32)33/h1-9,16-19,21,29-31H,(H,32,33)(H2,26,34,35)/t16-,17-,18+,19-,21?/m1/s1

> <INCHI_KEY>
BMBHPAUFWUKYDR-AVPDHNOJSA-N

> <FORMULA>
C22H20F3N3O9S

> <MOLECULAR_WEIGHT>
559.469

> <EXACT_MASS>
559.087234558

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999978838641926

> <JCHEM_AVERAGE_POLARIZABILITY>
49.154386860405154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-3,4,5-trihydroxy-6-{4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenoxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.2446615079999996

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.591140712271756

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.423722224456377

> <JCHEM_PKA_STRONGEST_BASIC>
-0.40302227944949826

> <JCHEM_POLAR_SURFACE_AREA>
194.42999999999998

> <JCHEM_REFRACTIVITY>
121.18569999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00813

> <NAME>
Celecoxib glucuronide

$$$$