Mrv0541 10291318352D          

 26 28  0  0  0  0            999 V2000
   -0.2762   -0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9437   -1.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575   -1.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037   -2.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634   -1.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4772   -0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624    0.2983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446   -0.3726    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974   -0.6714    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
   -0.0174   -2.9834    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
    0.1607    0.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2517    1.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823    0.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711   -2.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848   -3.4683    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689   -3.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522   -3.9532    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
  4 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 20 21  1  0  0  0  0
  7 20  1  0  0  0  0
 21 12  1  0  0  0  0
 20 22  2  0  0  0  0
 17 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  4  23  24  25  26
M  SBL   1  1  25
M  SMT   1 SO3H
M  SAP   1  1  24  17  1
M  SCL   1 CXN
M  END
> <DATABASE_ID>
DBMET01288

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=C2N(C(=O)CC2=C1)C1=C(Cl)C=C(OS(O)(=O)=O)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C15H9ClFNO7S/c16-10-5-9(25-26(22,23)24)6-11(17)14(10)18-12-2-1-7(15(20)21)3-8(12)4-13(18)19/h1-3,5-6H,4H2,(H,20,21)(H,22,23,24)

> <INCHI_KEY>
YMUCSRFAMQITFI-UHFFFAOYSA-N

> <FORMULA>
C15H9ClFNO7S

> <MOLECULAR_WEIGHT>
401.751

> <EXACT_MASS>
400.977228249

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9988763896983133

> <JCHEM_AVERAGE_POLARIZABILITY>
34.51088887831993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-chloro-6-fluoro-4-(sulfooxy)phenyl]-2-oxo-2,3-dihydro-1H-indole-5-carboxylic acid

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
2.219525557

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.054565868018693

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.962610186245223

> <JCHEM_PKA_STRONGEST_BASIC>
-5.699721147399207

> <JCHEM_POLAR_SURFACE_AREA>
121.21000000000001

> <JCHEM_REFRACTIVITY>
86.72849999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01288

> <NAME>
Lumiracoxib metabolite M4/M6

$$$$