6435286
  -OEChem-04192423192D

 74 73  0     1  0  0  0  0  0999 V2000
    8.5991    1.4050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3312    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1972    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4617    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757    0.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4651   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7924   -1.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -2.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4810   -3.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -2.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -3.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -4.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8078   -2.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4092   -1.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2690    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 16  1  0  0  0  0
 10  2  1  1  0  0  0
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 16 44  1  0  0  0  0
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 17 46  1  0  0  0  0
 18 25  1  0  0  0  0
 18 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
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 21 24  1  0  0  0  0
 21 51  1  0  0  0  0
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 27 64  1  0  0  0  0
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 30 32  1  0  0  0  0
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 31 70  1  0  0  0  0
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 33 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6435286

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
706

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACDzlwAaCCALAAgiIACHSGAAAAAAgABAICIGIAAgKUBIgASAUQAAE1gC4gAOI7CTAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5S,6R,7E,9E,11Z,14Z)-6-[2-amino-3-(carboxymethylamino)-3-oxo-propyl]sulfanyl-5-hydroxy-icosa-7,9,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5S,6R,7E,9E,11Z,14Z)-6-[[2-amino-3-(carboxymethylamino)-3-oxopropyl]thio]-5-hydroxyeicosa-7,9,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>S</I>,6<I>R</I>,7<I>E</I>,9<I>E</I>,11<I>Z</I>,14<I>Z</I>)-6-[2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_NAME>
(5S,6R,7E,9E,11Z,14Z)-6-[2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5S,6R,7E,9E,11Z,14Z)-6-[2-azanyl-3-(2-hydroxy-2-oxoethylamino)-3-oxidanylidene-propyl]sulfanyl-5-oxidanyl-icosa-7,9,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5S,6R,7E,9E,11Z,14Z)-6-[[2-amino-3-(carboxymethylamino)-3-keto-propyl]thio]-5-hydroxy-eicosa-7,9,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20?,21-,22+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YEESKJGWJFYOOK-LDDGIIIKSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
496.26070817

> <PUBCHEM_MOLECULAR_FORMULA>
C25H40N2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
496.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
175

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
496.26070817

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  15  6
10  2  5
17  8  3

$$$$