Mrv0541 02251208062D          

 24 23  0  0  1  0            999 V2000
   14.5527  -10.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5527  -10.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8382  -11.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8382  -12.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1238  -12.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1238  -13.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4093  -13.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6948  -13.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9804  -13.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2659  -13.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9804  -14.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6948  -15.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6948  -15.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4093  -17.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1238  -17.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8382  -17.1731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.5527  -18.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2672  -18.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2672  -19.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5527  -20.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9817  -20.0606    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
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0339020

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C/CC(=O)CC\C=C\C=C/[C@H](O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-9,11,15,19,22H,2-5,10,12-14,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,15-11-/t19-/m0/s1

> <INCHI_KEY>
AHHXLFNPCWCNQF-SOOJVSLFSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.4657

> <EXACT_MASS>
336.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.81931127096303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R,6Z,8E,14Z)-5-hydroxy-12-oxoicosa-6,8,14-trienoic acid

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
4.539063675333334

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.448224032492426

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.58410162972704

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5455147157558118

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
100.9943

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6Z,8E,14Z)-5-hydroxy-12-oxoicosa-6,8,14-trienoic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0339020

> <GENERIC_NAME>
10,11-Dihydro-12-oxo-LTB4

$$$$