5280749
  -OEChem-05052411382D

 67 66  0     1  0  0  0  0  0999 V2000
    8.5991    1.0950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3312    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1972    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    3.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    3.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757    0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772    1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -2.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -3.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -3.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -4.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -3.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  8  2  1  1  0  0  0
  2 42  1  0  0  0  0
  3 19  1  0  0  0  0
  3 64  1  0  0  0  0
  4 19  2  0  0  0  0
  5 22  1  0  0  0  0
  5 67  1  0  0  0  0
  6 22  2  0  0  0  0
  7 15  1  0  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  6  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 19  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 18  2  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 22  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 21  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 23  1  0  0  0  0
 18 48  1  0  0  0  0
 20 24  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 25  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 23 28  2  0  0  0  0
 23 59  1  0  0  0  0
 24 26  2  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 27  1  0  0  0  0
 26 60  1  0  0  0  0
 27 29  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 30  1  0  0  0  0
 28 63  1  0  0  0  0
 29 30  2  0  0  0  0
 29 65  1  0  0  0  0
 30 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280749

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
586

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACDzlwAaCCABAAgiIACDSCAAAAAAgABAICIGAAAgKEBIgAQAAQAAE0AAogAOI7CTAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5S,6R,7E,9E,11Z,14Z)-6-(2-amino-2-carboxy-ethyl)sulfanyl-5-hydroxy-icosa-7,9,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5S,6R,7E,9E,11Z,14Z)-6-[(2-amino-2-carboxyethyl)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-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_NAME>
(5S,6R,7E,9E,11Z,14Z)-6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5S,6R,7E,9E,11Z,14Z)-6-(2-azanyl-3-oxidanyl-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-2-carboxy-ethyl)thio]-5-hydroxy-eicosa-7,9,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H37NO5S/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/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,12-11+,16-13+/t19?,20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OTZRAYGBFWZKMX-MPWKMEBCSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
439.23924445

> <PUBCHEM_MOLECULAR_FORMULA>
C23H37NO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
439.6

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

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
439.23924445

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
10  13  6
8  2  5
15  7  3

$$$$