Mrv0541 02271200292D          

 28 28  0  0  1  0            999 V2000
    6.5190   -6.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1869   -5.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7733   -7.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8539   -6.2319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5984   -7.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6388   -5.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878   -7.6826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0828   -7.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9033   -7.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3877   -8.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0515   -9.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5359   -9.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1997  -10.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6841  -11.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3479  -11.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2514   -6.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0363   -6.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2085   -5.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9503   -4.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1225   -3.3468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5630   -4.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9073   -3.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0795   -2.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3048   -3.3908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  4  6  1  6  0  0  0
  7  3  2  0  0  0  0
  8  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
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 16  6  1  0  0  0  0
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 18 17  1  0  0  0  0
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 23 21  2  0  0  0  0
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 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041412

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC\C=C/C=C1/C(=O)C=C[C@@H]1C\C=C/CCCC(=O)OC(CO)CO

> <INCHI_IDENTIFIER>
InChI=1S/C23H34O5/c1-2-3-4-5-6-10-13-21-19(15-16-22(21)26)12-9-7-8-11-14-23(27)28-20(17-24)18-25/h6-7,9-10,13,15-16,19-20,24-25H,2-5,8,11-12,14,17-18H2,1H3/b9-7-,10-6-,21-13+/t19-/m0/s1

> <INCHI_KEY>
JGKIBUMNHSZUSL-WZOKZYBXSA-N

> <FORMULA>
C23H34O5

> <MOLECULAR_WEIGHT>
390.5131

> <EXACT_MASS>
390.240624198

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.35153038781651

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl (5Z)-7-[(1S,5E)-5-[(2Z)-oct-2-en-1-ylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
4.2826068333333325

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.97907698548293

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.278238026294993

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9827691988008223

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
115.4742

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl (5Z)-7-[(1S,5E)-5-[(2Z)-oct-2-en-1-ylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
15-Deoxy-delta-12,14-prostaglandin J2 2-glycerol ester

$$$$