52921882
  -OEChem-05132423042D

 67 66  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
   10.3312   -1.5950    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
    5.1350   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -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    2.4050    0.0000 C   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
   11.1972    2.9050    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
   12.0632    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
    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
   13.7953    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.0950    0.0000 C   0  0  1  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
   10.3312   -0.5950    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
    5.1350    2.4050    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
    3.4030   -0.5950    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
    2.5369   -0.0950    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    1.4050    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
    3.4030    2.4050    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
    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
   10.0021    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    3.3800    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
   11.6647    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3278    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307    3.3800    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
    9.6772    1.4876    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
   13.4853    1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1053    2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7850    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
    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
    5.1350    1.7850    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
    3.6150   -0.0124    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
    2.0000   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    0.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    1.5127    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
    2.8660    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  9  2  1  1  0  0  0
  2 44  1  0  0  0  0
  3 19  1  0  0  0  0
  3 61  1  0  0  0  0
  4 19  2  0  0  0  0
  5 30  1  0  0  0  0
  5 67  1  0  0  0  0
  6 30  2  0  0  0  0
 17  7  1  1  0  0  0
  7 50  1  0  0  0  0
  7 51  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
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  6  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 18  2  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  1  0  0  0  0
 17 48  1  0  0  0  0
 18 20  1  0  0  0  0
 18 49  1  0  0  0  0
 20 21  2  0  0  0  0
 20 52  1  0  0  0  0
 21 26  1  0  0  0  0
 21 55  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 25  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 30  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 28  2  0  0  0  0
 25 60  1  0  0  0  0
 26 29  2  0  0  0  0
 26 62  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52921882

> <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>
AAADcfB6OABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACDzlwAaCCABAAgiIACDSCAAAAAAgABAICIGAAAgKEBIgAQAAQAAE0AAogAOIwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z,8Z,10E,12E,14R,15S)-14-[(2R)-2-amino-2-carboxy-ethyl]sulfanyl-15-hydroxy-icosa-5,8,10,12-tetraenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z,10E,12E,14R,15S)-14-[[(2R)-2-amino-2-carboxyethyl]thio]-15-hydroxyeicosa-5,8,10,12-tetraenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>,8<I>Z</I>,10<I>E</I>,12<I>E</I>,14<I>R</I>,15<I>S</I>)-14-[(2<I>R</I>)-2-amino-2-carboxyethyl]sulfanyl-15-hydroxyicosa-5,8,10,12-tetraenoic acid

> <PUBCHEM_IUPAC_NAME>
(5Z,8Z,10E,12E,14R,15S)-14-[(2R)-2-amino-2-carboxyethyl]sulfanyl-15-hydroxyicosa-5,8,10,12-tetraenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,8Z,10E,12E,14R,15S)-14-[(2R)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-15-oxidanyl-icosa-5,8,10,12-tetraenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8Z,10E,12E,14R,15S)-14-[[(2R)-2-amino-2-carboxy-ethyl]thio]-15-hydroxy-eicosa-5,8,10,12-tetraenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H37NO5S/c1-2-3-12-15-20(25)21(30-18-19(24)23(28)29)16-13-10-8-6-4-5-7-9-11-14-17-22(26)27/h4,6-10,13,16,19-21,25H,2-3,5,11-12,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b6-4-,9-7-,10-8+,16-13+/t19-,20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JLJNENVYAVKECZ-HRXVJLLUSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
439.23924445

> <PUBCHEM_MOLECULAR_FORMULA>
C23H37NO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
439.6

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

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

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
439.23924445

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
11  14  6
9  2  5
17  7  5

$$$$