Mrv0541 02251208092D          

 32 31  0  0  1  0            999 V2000
   11.3958  -12.5639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5708  -12.5639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1583  -11.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333  -11.8494    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9208  -11.1349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3333  -10.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1583  -10.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5708   -9.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3958   -9.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8083   -8.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6333   -8.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0458   -9.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8709   -9.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2834  -10.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8709  -11.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2834  -11.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8709  -12.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2834  -13.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8709  -13.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0458  -13.9929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2834  -14.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0958  -11.1349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6833  -11.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6833  -10.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0958   -9.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6833   -8.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0958   -8.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9208   -8.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6833   -7.5626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1583  -13.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333  -13.2784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5708  -13.9929    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
  2 30  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  1  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM040981

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H35NO7S/c24-18(23(30)31)17-32-20(19(25)13-12-16-22(28)29)14-10-8-6-4-2-1-3-5-7-9-11-15-21(26)27/h2-6,8,10,14,18-20,25H,1,7,9,11-13,15-17,24H2,(H,26,27)(H,28,29)(H,30,31)/b4-2-,5-3-,8-6+,14-10+/t18-,19+,20-/m1/s1

> <INCHI_KEY>
HVLRBLGTGJGVCX-RHSCJZQUSA-N

> <FORMULA>
C23H35NO7S

> <MOLECULAR_WEIGHT>
469.592

> <EXACT_MASS>
469.213423169

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
51.753598294928054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6Z,9Z,11E,13E,15R,16S)-15-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-16-hydroxyicosa-6,9,11,13-tetraenedioic acid

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
0.6968836436525127

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.32966346245196

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.383871530699766

> <JCHEM_PKA_STRONGEST_BASIC>
9.13006986317043

> <JCHEM_POLAR_SURFACE_AREA>
158.14999999999998

> <JCHEM_REFRACTIVITY>
129.28509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6Z,9Z,11E,13E,15R,16S)-15-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-16-hydroxyicosa-6,9,11,13-tetraenedioic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
20-COOH-leukotriene E4

$$$$