Mrv1652310211603422D          

 30 31  0  0  0  0            999 V2000
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   -5.4971   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0681   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8099   -2.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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  7  8  1  0  0  0  0
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 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12971

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCN1CCC2=C1C(NC(=O)C(C)(C)C)=C(C)C(CC(O)=O)=C2C

> <INCHI_IDENTIFIER>
InChI=1S/C25H40N2O3/c1-7-8-9-10-11-12-14-27-15-13-19-17(2)20(16-21(28)29)18(3)22(23(19)27)26-24(30)25(4,5)6/h7-16H2,1-6H3,(H,26,30)(H,28,29)

> <INCHI_KEY>
TXIIZHHIOHVWJD-UHFFFAOYSA-N

> <FORMULA>
C25H40N2O3

> <MOLECULAR_WEIGHT>
416.606

> <EXACT_MASS>
416.303893156

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
50.454747932008736

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[7-(2,2-dimethylpropanamido)-4,6-dimethyl-1-octyl-2,3-dihydro-1H-indol-5-yl]acetic acid

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
6.551835830399229

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.039427155613911

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7392126776268295

> <JCHEM_PKA_STRONGEST_BASIC>
3.6027996183275377

> <JCHEM_POLAR_SURFACE_AREA>
69.64000000000001

> <JCHEM_REFRACTIVITY>
126.02919999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pactimibe

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12971

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pactimibe

> <SYNONYMS>
Pactimibe

$$$$