Mrv2104 05262323592D          

 25 25  0  0  0  0            999 V2000
    5.7051  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4196  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1341  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9591  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6736  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3880  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1025  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8170  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5314  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2459  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9604  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6749  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3894  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1038  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8183  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2472  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9617  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6762  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3907  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1052  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8197  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5341  -10.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8197   -9.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5466  -11.3377    0.0000 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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339364

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1OC1C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C22H32O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,13-16,20-21H,2,5-6,11-12,17-19H2,1H3,(H,23,24)/b4-3-,9-7-,10-8-,15-13-,16-14-

> <INCHI_KEY>
OSXOPUBJJDUAOJ-MBYQGORINA-N

> <FORMULA>
C22H32O3

> <MOLECULAR_WEIGHT>
344.495

> <EXACT_MASS>
344.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.01894903502075

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z,7Z,10Z,13Z,16Z)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoic acid

> <JCHEM_LOGP>
5.814467922666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8854984146981835

> <JCHEM_PKA_STRONGEST_BASIC>
-4.204751930851099

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
109.79350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4Z,7Z,10Z,13Z,16Z)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0339364

> <GENERIC_NAME>
19(20)-EpDPE

$$$$