Mrv0541 05061310292D          

 23 23  0  0  0  0            999 V2000
   -3.1065    3.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935    5.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367    1.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6366    3.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860    3.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    4.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681    3.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286    1.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011    2.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519    3.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806    2.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389    3.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3251    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    3.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119    2.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  2  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  2  0  0  0  0
 23 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031838

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(C)C1CC(C(C)CC)C(=C1)C(O)CC(O)C(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O5/c1-5-10(3)12-7-13(11(4)6-2)14(8-12)15(19)9-16(20)17(21)18(22)23/h8,10-13,15-17,19-21H,5-7,9H2,1-4H3,(H,22,23)

> <INCHI_KEY>
RKOUCPMGBBKLNK-UHFFFAOYSA-N

> <FORMULA>
C18H32O5

> <MOLECULAR_WEIGHT>
328.4437

> <EXACT_MASS>
328.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.443615528861045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[3,5-bis(butan-2-yl)cyclopent-1-en-1-yl]-2,3,5-trihydroxypentanoic acid

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.239092279666666

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.225081465662043

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7862745730531264

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0082127470425837

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
89.39699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[3,5-bis(sec-butyl)cyclopent-1-en-1-yl]-2,3,5-trihydroxypentanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Auxin a

$$$$