Mrv1718011211817222D          

 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
    1.4593    1.8479    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
   -0.8641   -1.1473    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
   -1.4161   -0.5342    0.0000 N   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
    0.6038   -2.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106   -2.4616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183   -2.4617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182   -3.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037   -3.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037   -4.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182   -4.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0327   -4.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0327   -3.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7472   -4.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471   -5.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617   -4.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182   -5.7617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106   -4.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106   -3.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  1  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  2  1  0  0  0  0
 13  8  1  0  0  0  0
  6 14  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 18  1  0  0  0  0
 21 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 23 25  2  0  0  0  0
 23 24  1  0  0  0  0
 20 26  1  0  0  0  0
 19 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02186

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=C(NC(C)=C2CC(O)OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO9/c1-7-9(10-5-8(26-2)3-4-11(10)19-7)6-12(20)27-18-15(23)13(21)14(22)16(28-18)17(24)25/h3-5,12-16,18-23H,6H2,1-2H3,(H,24,25)

> <INCHI_KEY>
JVSLYCAAXGSHQC-UHFFFAOYSA-N

> <FORMULA>
C18H23NO9

> <MOLECULAR_WEIGHT>
397.38

> <EXACT_MASS>
397.137281325

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.39218202046537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-[1-hydroxy-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethoxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-0.4082772113333323

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.953878370547336

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3932258028212385

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6865642965857868

> <JCHEM_POLAR_SURFACE_AREA>
161.70000000000002

> <JCHEM_REFRACTIVITY>
93.74929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-[1-hydroxy-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethoxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02186

> <NAME>
des-4-chlorobenzoyl-indomethacin glucuronide

$$$$