Mrv1572004261605212D          

 39 38  0  0  1  0            999 V2000
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   -6.1875   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4750   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2375   -2.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4125   -2.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  9  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM035422

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCC)=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])[C@@]([H])(SC[C@]([H])(N)C(O)=O)[C@@]([H])(O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H39NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h9-13,16,19-21,25H,2-8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b10-9+,12-11+,16-13+/t19-,20-,21+/m0/s1

> <INCHI_KEY>
KRTWHKZMWCZCIK-IDDWLGEJSA-N

> <FORMULA>
C23H39NO5S

> <MOLECULAR_WEIGHT>
441.63

> <EXACT_MASS>
441.254894534

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
53.46170512029088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,6R,7E,9E,11E)-6-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-5-hydroxyicosa-7,9,11-trienoic acid

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
2.3830010095114944

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.4560341891834945

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3851298535648553

> <JCHEM_PKA_STRONGEST_BASIC>
9.130042934243436

> <JCHEM_POLAR_SURFACE_AREA>
120.85000000000001

> <JCHEM_REFRACTIVITY>
126.50309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E,11E)-6-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-5-hydroxyicosa-7,9,11-trienoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Leukotriene E3

> <CAS>
79494-05-6

$$$$