Mrv0541 02241212133D          

 21 21  0  0  0  0            999 V2000
   -9.9364    9.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3964    9.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6264    7.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0864    7.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3679    9.2266   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8292    9.2768   -0.3949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1107   10.5919   -0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5720   10.6420   -0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535   11.9571   -1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6852   12.0072   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3663   10.6345   -1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003   10.5429   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815    9.1702   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1155    9.0786   -0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7966    7.7059   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3306    7.6143   -0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0117    6.2415   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5457    6.1500   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1782    4.8753   -0.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3377    7.3396   -0.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4422    9.2915   -1.0415 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  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
  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  1  0  0  0  0
 12 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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  7 21  1  1  0  0  0
  6 21  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM023721

> <DATABASE_NAME>
chemdb

> <SMILES>
CC\C=C/C[C@H]1OC1=C\C=C/CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/b10-3-,11-8-,17-14+/t16-/m1/s1

> <INCHI_KEY>
YZBZORUZOSCZRN-AAAVIFOBSA-N

> <FORMULA>
C18H28O3

> <MOLECULAR_WEIGHT>
292.4131

> <EXACT_MASS>
292.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.82287061358623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9Z)-11-[(3R)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-ylidene]undec-9-enoic acid

> <ALOGPS_LOGP>
5.85

> <JCHEM_LOGP>
4.789701629666666

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283963382

> <JCHEM_PKA_STRONGEST_BASIC>
-4.874557346691818

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
89.53309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9Z)-11-[(3R)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-ylidene]undec-9-enoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
(12S,13S)-EOD

$$$$