Mrv0541 10291318132D          

 32 35  0  0  0  0            999 V2000
   -0.1600   -0.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731   -0.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6016   -1.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830   -2.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7959   -1.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244   -0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    0.3789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -0.1308    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578   -0.7250    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
    0.3546   -2.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533    1.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783    1.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1392   -3.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -3.9286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8538   -4.3410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5682   -3.9285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5682   -3.1035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8536   -2.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826   -2.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825   -1.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9971   -3.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -5.1661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827   -4.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248   -4.3412    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
 18 19  1  0  0  0  0
 12 19  1  0  0  0  0
  7 18  1  0  0  0  0
 18 20  2  0  0  0  0
 17 21  1  6  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  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 23 30  1  6  0  0  0
 24 31  1  1  0  0  0
 22 32  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET01283

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C2N(C(=O)CC2=C1)C1=C(Cl)C=C(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C21H19ClFNO8/c1-8-2-3-13-9(4-8)5-14(25)24(13)15-11(22)6-10(7-12(15)23)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h2-4,6-7,16-19,21,26-28H,5H2,1H3,(H,29,30)/t16-,17-,18+,19-,21?/m0/s1

> <INCHI_KEY>
SETAFJOLASRPRK-DAZJWRSOSA-N

> <FORMULA>
C21H19ClFNO8

> <MOLECULAR_WEIGHT>
467.829

> <EXACT_MASS>
467.078322501

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999272069383762

> <JCHEM_AVERAGE_POLARIZABILITY>
43.45873352370508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-[3-chloro-5-fluoro-4-(5-methyl-2-oxo-2,3-dihydro-1H-indol-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
1.6028838293333332

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.866318430548075

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9694579456729806

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267748701338

> <JCHEM_POLAR_SURFACE_AREA>
136.76

> <JCHEM_REFRACTIVITY>
106.53349999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01283

> <NAME>
Lumiracoxib metabolite M25 glucuronide (M20)

$$$$