Mrv0541 02251208062D          

 31 30  0  0  1  0            999 V2000
   14.7462   -8.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4606   -8.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4606   -9.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1751   -9.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1751  -10.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8896  -11.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8896  -11.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1751  -12.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1751  -13.1662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8896  -13.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4606  -13.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7462  -13.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0317  -13.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3172  -13.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6027  -13.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8882  -13.1663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1738  -13.5788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4593  -13.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7448  -13.5788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7448  -14.4038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0304  -13.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0304  -12.3413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3159  -13.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8882  -12.3413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1738  -11.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6027  -11.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3172  -12.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0317  -11.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0317  -11.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7462  -10.6912    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  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 16 17  1  1  0  0  0
 16 24  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM040926

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H39NO6S/c1-2-3-4-5-6-8-12-18(25)13-9-7-10-15-21(31-17-19(24)23(29)30)20(26)14-11-16-22(27)28/h6-10,15,18-21,25-26H,2-5,11-14,16-17,24H2,1H3,(H,27,28)(H,29,30)/b8-6-,9-7+,15-10+/t18-,19+,20-,21+/m0/s1

> <INCHI_KEY>
FZJOTYMARNGISF-YXSOTRFDSA-N

> <FORMULA>
C23H39NO6S

> <MOLECULAR_WEIGHT>
457.624

> <EXACT_MASS>
457.249808675

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
53.02040065202767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,6R,7E,9E,12S,14Z)-6-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-5,12-dihydroxyicosa-7,9,14-trienoic acid

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
1.0019314286017582

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.455705839673921

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.345420424367948

> <JCHEM_PKA_STRONGEST_BASIC>
9.130042322044691

> <JCHEM_POLAR_SURFACE_AREA>
141.08

> <JCHEM_REFRACTIVITY>
128.1726

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E,12S,14Z)-6-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-5,12-dihydroxyicosa-7,9,14-trienoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
10,11-Dihydro-12R-hydroxy-leukotriene E4

$$$$