Mrv1652310201623302D          

 29 31  0  0  0  0            999 V2000
   -1.0781    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6443    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6443    2.7299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3894    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176    3.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696    3.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766    3.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315    4.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4795    4.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6725    4.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3894    0.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176    0.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414   -0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865   -0.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484    0.1689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  6 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  5 18  2  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
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05737

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=C(C(=O)C(N)=O)C2=C(OCC(=O)OC)C=CC=C2N1CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N2O5/c1-3-15-20(21(26)22(23)27)19-16(24(15)12-14-8-5-4-6-9-14)10-7-11-17(19)29-13-18(25)28-2/h4-11H,3,12-13H2,1-2H3,(H2,23,27)

> <INCHI_KEY>
VJYDOJXJUCJUHL-UHFFFAOYSA-N

> <FORMULA>
C22H22N2O5

> <MOLECULAR_WEIGHT>
394.427

> <EXACT_MASS>
394.152871816

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.160673442672476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-{[1-benzyl-3-(carbamoylcarbonyl)-2-ethyl-1H-indol-4-yl]oxy}acetate

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
2.918745858666666

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.809160335462678

> <JCHEM_PKA_STRONGEST_BASIC>
-3.711277818405971

> <JCHEM_POLAR_SURFACE_AREA>
100.61999999999999

> <JCHEM_REFRACTIVITY>
107.66429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl {[1-benzyl-3-(carbamoylcarbonyl)-2-ethylindol-4-yl]oxy}acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05737

> <SECONDARY_ACCESSION_NUMBERS>
DB12164

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Varespladib methyl

> <SYNONYMS>
Varespladib methyl; Varespladib methyl ester

$$$$