Mrv1718011211817202D          

 41 44  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   -0.6203    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
   -1.4161   -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
    0.3973    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    0.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    0.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    1.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    1.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    1.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6053    1.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052    2.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3198    1.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    2.4883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    1.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473    0.0132    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
 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
 27 29  1  0  0  0  0
 23 30  1  0  0  0  0
 18 23  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 31 32  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 34 35  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02185

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)OC1OC(C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H28ClNO12/c1-12-16(10-19(30)39-11-20(31)40-27-23(34)21(32)22(33)24(41-27)26(36)37)17-9-15(38-2)7-8-18(17)29(12)25(35)13-3-5-14(28)6-4-13/h3-9,20-24,27,31-34H,10-11H2,1-2H3,(H,36,37)

> <INCHI_KEY>
LAHNBMODVSUOIS-UHFFFAOYSA-N

> <FORMULA>
C27H28ClNO12

> <MOLECULAR_WEIGHT>
593.97

> <EXACT_MASS>
593.130003

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
57.98718069610005

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[2-({2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}oxy)-1-hydroxyethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.1706813743333346

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.503278293612173

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0844462398570527

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9216328052290086

> <JCHEM_POLAR_SURFACE_AREA>
194.20999999999998

> <JCHEM_REFRACTIVITY>
139.1826

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[2-({2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl}oxy)-1-hydroxyethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02185

> <NAME>
Acemetacin-acyl-beta-D-glucuronide

$$$$