Mrv1909 12152018042D          

 33 35  0  0  1  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6129   -5.0269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7844   -4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5690   -3.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1821   -4.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9667   -4.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2217   -3.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0467   -3.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3016   -4.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6342   -4.7470    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.0862   -4.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2577   -5.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6993   -3.9650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4839   -4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0970   -3.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6555   -5.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1649   -5.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7524   -6.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9454   -6.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3323   -6.7350    0.0000 O   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
  6  5  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <DATABASE_ID>
DB16085

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC[C@H](O)C1=CC=C(C=C1)N1[C@@H](CCCC2=CC=C(S2)C(=O)OC(C)C)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H37NO4S/c1-4-5-6-10-24(29)20-11-13-22(14-12-20)28-21(15-18-26(28)30)8-7-9-23-16-17-25(33-23)27(31)32-19(2)3/h11-14,16-17,19,21,24,29H,4-10,15,18H2,1-3H3/t21-,24-/m0/s1

> <INCHI_KEY>
GKRBCKDGBDUAIQ-URXFXBBRSA-N

> <FORMULA>
C27H37NO4S

> <MOLECULAR_WEIGHT>
471.66

> <EXACT_MASS>
471.244329849

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.456170896436246e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
53.723262125838154

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-2-yl 5-{3-[(2S)-1-{4-[(1S)-1-hydroxyhexyl]phenyl}-5-oxopyrrolidin-2-yl]propyl}thiophene-2-carboxylate

> <ALOGPS_LOGP>
5.91

> <JCHEM_LOGP>
6.591698321999999

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.458815884905578

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0355139319423

> <JCHEM_POLAR_SURFACE_AREA>
66.84

> <JCHEM_REFRACTIVITY>
132.7544

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.67e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16085

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Aganepag isopropyl

> <SYNONYMS>
Aganepag isopropyl

$$$$