Mrv1652310211601242D          

 34 34  0  0  0  0            999 V2000
   -2.1719   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4017   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306   -9.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5451   -9.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6314   -8.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4383   -8.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8508   -8.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2988   -9.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6713   -8.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0069   -9.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1562   -8.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9767   -8.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4616   -7.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1261   -6.8197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2821   -7.6597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6177   -8.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7670   -6.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5875   -7.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9231   -7.8321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0724   -6.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8929   -6.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3778   -5.8298    0.0000 C   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  1  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  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
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 19 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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12642

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCCCOC1=CC=C(O1)C(=O)OCC(=O)N(C)CC(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C26H43NO7/c1-4-6-7-8-9-10-11-12-13-14-15-16-19-32-25-18-17-22(34-25)26(30)33-21-23(28)27(3)20-24(29)31-5-2/h17-18H,4-16,19-21H2,1-3H3

> <INCHI_KEY>
FYJLDICZGDFWKP-UHFFFAOYSA-N

> <FORMULA>
C26H43NO7

> <MOLECULAR_WEIGHT>
481.63

> <EXACT_MASS>
481.303952729

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
57.063046403614614

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 2-{N-methyl-2-[5-(tetradecyloxy)furan-2-carbonyloxy]acetamido}acetate

> <ALOGPS_LOGP>
6.54

> <JCHEM_LOGP>
5.837252976666666

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.403854142215934

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1901180380626806

> <JCHEM_POLAR_SURFACE_AREA>
95.28000000000002

> <JCHEM_REFRACTIVITY>
129.37679999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl {N-methyl-2-[5-(tetradecyloxy)furan-2-carbonyloxy]acetamido}acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12642

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Olumacostat glasaretil

> <SYNONYMS>
Olumacostat glasaretil

$$$$