Mrv1718011291717572D          

 28 30  0  0  0  0            999 V2000
   -1.0357   -1.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860    0.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5420   -0.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8709    1.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0270    0.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066    1.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586    0.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552    0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -1.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473   -0.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641   -1.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7216    0.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6914    1.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003    1.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -0.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967    0.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037    0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617   -1.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -0.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366   -0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    2.0492    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162   -0.5342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -0.8117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617   -2.0492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5722   -1.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523    2.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328   -1.2242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  2  0  0  0  0
 11  1  1  0  0  0  0
 12  2  2  0  0  0  0
 12  3  1  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  1  0  0  0  0
 15 11  2  0  0  0  0
 16  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17  7  1  0  0  0  0
 17 16  2  0  0  0  0
 18 10  1  0  0  0  0
 19  9  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 11  1  0  0  0  0
 22 17  1  0  0  0  0
 22 20  1  0  0  0  0
 23 18  2  0  0  0  0
 24 18  1  0  0  0  0
 25 19  2  0  0  0  0
 26 20  2  0  0  0  0
 27 14  1  0  0  0  0
 28 10  1  0  0  0  0
 28 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01880

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(CC(=O)OCC(O)=O)C2=C(C=CC(O)=C2)N1C(=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H16ClNO6/c1-11-15(9-19(26)28-10-18(24)25)16-8-14(23)6-7-17(16)22(11)20(27)12-2-4-13(21)5-3-12/h2-8,23H,9-10H2,1H3,(H,24,25)

> <INCHI_KEY>
MFUVPOXNHFTYBY-UHFFFAOYSA-N

> <FORMULA>
C20H16ClNO6

> <MOLECULAR_WEIGHT>
401.8

> <EXACT_MASS>
401.0666149

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
39.13666078056768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methyl-1H-indol-3-yl]acetyl}oxy)acetic acid

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
3.007657688

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.535040025714988

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2519305399480753

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9337910848437567

> <JCHEM_POLAR_SURFACE_AREA>
105.83000000000001

> <JCHEM_REFRACTIVITY>
101.18199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl}oxy)acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01880

> <NAME>
O-demethylated acemetacin

$$$$