Mrv0541 10291317182D          

 37 40  0  0  0  0            999 V2000
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   10.1464   -1.7600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3214   -1.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9713   -1.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4320   -6.2975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031   -3.8225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464   -4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464   -5.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464   -2.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4320   -5.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4320   -3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610   -3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4320   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175   -5.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610   -5.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464   -0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031   -5.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610   -6.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175   -4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464   -6.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2885   -5.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2885   -4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5741   -3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8596   -4.2350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1451   -3.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1451   -2.9974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4306   -2.5849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7161   -2.9974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7161   -3.8224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4306   -4.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4306   -1.7599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016   -4.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8596   -2.5849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0017   -2.5849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872   -3.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016   -5.0599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  2  0  0  0  0
  6 20  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 16 19  2  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 28 32  1  1  0  0  0
 30 33  1  1  0  0  0
 27 34  1  6  0  0  0
 29 35  1  6  0  0  0
 33 36  1  0  0  0  0
 33 37  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01273

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(=O)(=O)C1=CC=C(C=C1)C1=C(N=CC(Cl)=C1)C1=CN=C(COC2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H23ClN2O9S/c1-37(33,34)16-6-3-12(4-7-16)17-8-14(25)10-27-18(17)13-2-5-15(26-9-13)11-35-24-21(30)19(28)20(29)22(36-24)23(31)32/h2-10,19-22,24,28-30H,11H2,1H3,(H,31,32)/t19-,20-,21+,22-,24?/m1/s1

> <INCHI_KEY>
UJWKCNOGFMSHNK-NDUFDKTRSA-N

> <FORMULA>
C24H23ClN2O9S

> <MOLECULAR_WEIGHT>
550.965

> <EXACT_MASS>
550.081278741

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9995037978658243

> <JCHEM_AVERAGE_POLARIZABILITY>
53.141029040297596

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-6-{[5-chloro-3-(4-methanesulfonylphenyl)-[2,3'-bipyridin]-6'-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
-0.01809901462123708

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227412060308785

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5399034860541216

> <JCHEM_PKA_STRONGEST_BASIC>
2.635889363982434

> <JCHEM_POLAR_SURFACE_AREA>
176.37

> <JCHEM_REFRACTIVITY>
129.02739999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01273

> <NAME>
6-Hydroxymethyletoricoxib glucuronide

$$$$