Mrv1652304292200492D          

 27 26  0  0  1  0            999 V2000
    1.2082    7.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522    6.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6759    6.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200    5.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    4.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877    4.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113    3.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909    3.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    3.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941    3.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264    4.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823    5.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2618    5.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855    5.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6650    5.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2887    5.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0682    5.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2241    6.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6918    4.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4714    5.0970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0950    4.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8746    4.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4982    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2778    4.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3423    3.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6273    5.9071    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
 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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 21 27  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0077701

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)C[C@@H](O)COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h7-8,10-11,23,26H,3-6,9,12-20H2,1-2H3/b8-7-,11-10-/t23-/m1/s1

> <INCHI_KEY>
IBDVBNUJEGRVQN-RHNLGMIQSA-N

> <FORMULA>
C23H40O4

> <MOLECULAR_WEIGHT>
380.569

> <EXACT_MASS>
380.292659768

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
46.83214876374237

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,12Z,15Z)-2-hydroxy-4-oxohenicosa-12,15-dien-1-yl acetate

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
5.982057475666666

> <ALOGPS_LOGS>
-5.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.76739193909021

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.253205527045761

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1194599416799935

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
113.58549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,12Z,15Z)-2-hydroxy-4-oxohenicosa-12,15-dien-1-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0077701

> <GENERIC_NAME>
(+)-Persin

$$$$