Mrv0541 02241212012D          

 23 23  0  0  0  0            999 V2000
   -2.1439   -2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789   -1.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2367   -0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775   -1.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1654   -1.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068   -1.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068   -2.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489   -2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -2.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489   -1.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9789   -0.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839    0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588   -0.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475   -2.9274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489    0.8653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8239    2.9274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189    2.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    2.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    1.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    2.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475    1.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475    0.7003    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  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
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034380

> <DATABASE_NAME>
chemdb

> <SMILES>
CC\C=C\CC1C(O)CCC1CC(=O)NC(C(C)CC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H31NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-15,17,20H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/b7-6+

> <INCHI_KEY>
SJUZAQZEDDCWNC-VOTSOKGWSA-N

> <FORMULA>
C18H31NO4

> <MOLECULAR_WEIGHT>
325.443

> <EXACT_MASS>
325.225308485

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.68655102594657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-{3-hydroxy-2-[(2E)-pent-2-en-1-yl]cyclopentyl}acetamido)-3-methylpentanoic acid

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.824341513000001

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.51769742961866

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.152274800110283

> <JCHEM_PKA_STRONGEST_BASIC>
0.5859527158384461

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
90.3757

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-{3-hydroxy-2-[(2E)-pent-2-en-1-yl]cyclopentyl}acetamido)-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine

> <CAS>
162854-97-9

$$$$