Mrv0541 10291318252D          

 27 28  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
   -3.9741    1.4588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597    2.6964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161   -2.6660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160   -3.4910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015   -3.9035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305   -3.9035    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
 16 22  1  0  0  0  0
 16 23  2  0  0  0  0
 21 25  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  4  24  25  26  27
M  SBL   1  1  25
M  SMT   1 SO3H
M  SAP   1  1  25  21  1
M  SCL   1 CXN
M  END
> <DATABASE_ID>
DBMET01286

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC1=CC(=CC=C1NC1=C(Cl)C=C(OS(O)(=O)=O)C=C1F)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H11ClFNO8S/c16-10-5-9(26-27(23,24)25)6-11(17)14(10)18-12-2-1-7(15(21)22)3-8(12)4-13(19)20/h1-3,5-6,18H,4H2,(H,19,20)(H,21,22)(H,23,24,25)

> <INCHI_KEY>
NDKGEYRNJBCHHS-UHFFFAOYSA-N

> <FORMULA>
C15H11ClFNO8S

> <MOLECULAR_WEIGHT>
419.766

> <EXACT_MASS>
418.987792935

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.9956750037018294

> <JCHEM_AVERAGE_POLARIZABILITY>
36.05602836437879

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(carboxymethyl)-4-{[2-chloro-6-fluoro-4-(sulfooxy)phenyl]amino}benzoic acid

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
0.41146240802845696

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.4218462270192775

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.90691586352681

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678466342025467

> <JCHEM_POLAR_SURFACE_AREA>
150.23000000000002

> <JCHEM_REFRACTIVITY>
90.10189999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01286

> <NAME>
Lumiracoxib metabolite M2

> <UNII>
82NR9Q9K3J

$$$$