Mrv0541 02241212512D          

 22 22  0  0  0  0            999 V2000
   -2.4971    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9331   -0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114   -0.1841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6904    0.0875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7572   -0.9946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5154    0.0875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1029    0.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2299   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0268   -0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7412   -0.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7412   -1.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4557   -1.7614    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  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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  1 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 17  1  1  0  0  0
 16 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026122

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O4/c1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/h3,9-10,12,15-16,18-19H,2,4-8,11,13-14H2,1H3,(H,20,21)/b9-3-,12-10-/t15-,16+,18+/m1/s1

> <INCHI_KEY>
XHMGEKKHSKIGMI-BDBJOHPESA-N

> <FORMULA>
C18H30O4

> <MOLECULAR_WEIGHT>
310.4284

> <EXACT_MASS>
310.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.25997817237633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
4.202962085666666

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.749672551619966

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283416805

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3456932262504004

> <JCHEM_POLAR_SURFACE_AREA>
70.06

> <JCHEM_REFRACTIVITY>
89.24719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
(11R,12S,13S)-Epoxy-hydroxyoctadeca-cis-9-cis-15-dien-1-oic acid

$$$$