Mrv1652310211603442D          

 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  1  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  2  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
    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 O   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
    5.0013   -2.8875    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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
  7 12  1  0  0  0  0
 10 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  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  6 33  1  6  0  0  0
M  END
> <DATABASE_ID>
DB12977

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC[C@H](O)C1=CC=C(C=C1)N1[C@@H](COCC2=CC=C(S2)C(=O)OC(C)C)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H35NO5S/c1-4-5-6-7-23(28)19-8-10-20(11-9-19)27-21(12-15-25(27)29)16-31-17-22-13-14-24(33-22)26(30)32-18(2)3/h8-11,13-14,18,21,23,28H,4-7,12,15-17H2,1-3H3/t21-,23+/m1/s1

> <INCHI_KEY>
MSIIJNOQQWRTFC-GGAORHGYSA-N

> <FORMULA>
C26H35NO5S

> <MOLECULAR_WEIGHT>
473.63

> <EXACT_MASS>
473.223594405

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
52.52675973981292

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
5.366924278666667

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.45811614593562

> <JCHEM_PKA_STRONGEST_BASIC>
-3.03581999776776

> <JCHEM_POLAR_SURFACE_AREA>
76.07000000000001

> <JCHEM_REFRACTIVITY>
129.6869

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl 5-({[(2R)-1-{4-[(1S)-1-hydroxyhexyl]phenyl}-5-oxopyrrolidin-2-yl]methoxy}methyl)thiophene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12977

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Simenepag isopropyl

> <SYNONYMS>
Simenepag isopropyl

$$$$