42607304
  -OEChem-05132408392D

 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
   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
    3.4030   -3.5950    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
    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
   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
    9.4651   -0.0950    0.0000 C   0  0  1  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
    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
   11.1972   -2.0950    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    2.9050    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
    3.4030    1.4050    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    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
    2.5369    0.9050    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
   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
   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
    9.4651   -0.7150    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
    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
    9.7942   -1.9050    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
    5.1350    1.7850    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
    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
    4.2690    3.5250    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
    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   -0.4050    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
    2.0000    1.2150    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
    3.4030   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
 10  2  1  1  0  0  0
  2 48  1  0  0  0  0
  3 21  2  0  0  0  0
  4 32  1  0  0  0  0
  4 73  1  0  0  0  0
  5 32  2  0  0  0  0
  6 34  1  0  0  0  0
  6 74  1  0  0  0  0
  7 34  2  0  0  0  0
 18  8  1  1  0  0  0
  8 54  1  0  0  0  0
  8 55  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  1  0  0  0  0
  9 57  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  1  6  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 19  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 20  2  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 21  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 22  1  0  0  0  0
 20 53  1  0  0  0  0
 22 24  2  0  0  0  0
 22 56  1  0  0  0  0
 23 32  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 27  1  0  0  0  0
 24 60  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 30  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 31  2  0  0  0  0
 27 65  1  0  0  0  0
 28 34  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 31  1  0  0  0  0
 29 33  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 33  2  0  0  0  0
 30 70  1  0  0  0  0
 31 71  1  0  0  0  0
 33 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42607304

> <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>
AAADcfB7OABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACDzlwAaCCALAAgiIACHSGAAAAAAgABAICIGIAAgKUBIgASAUQAAE1gC4gAOIwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z,8Z,10E,12E,14R,15S)-14-[(2R)-2-amino-3-(carboxymethylamino)-3-oxo-propyl]sulfanyl-15-hydroxy-icosa-5,8,10,12-tetraenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z,10E,12E,14R,15S)-14-[[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]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-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-15-hydroxyicosa-5,8,10,12-tetraenoic acid

> <PUBCHEM_IUPAC_NAME>
(5Z,8Z,10E,12E,14R,15S)-14-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-15-hydroxyicosa-5,8,10,12-tetraenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,8Z,10E,12E,14R,15S)-14-[(2R)-2-azanyl-3-(2-hydroxy-2-oxoethylamino)-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-3-(carboxymethylamino)-3-keto-propyl]thio]-15-hydroxy-eicosa-5,8,10,12-tetraenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H40N2O6S/c1-2-3-12-15-21(28)22(34-19-20(26)25(33)27-18-24(31)32)16-13-10-8-6-4-5-7-9-11-14-17-23(29)30/h4,6-10,13,16,20-22,28H,2-3,5,11-12,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b6-4-,9-7-,10-8+,16-13+/t20-,21-,22+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BUTLPEVGZIRJOA-SPCGXPCUSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
496.26070817

> <PUBCHEM_MOLECULAR_FORMULA>
C25H40N2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
496.7

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

> <PUBCHEM_CACTVS_TPSA>
175

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
496.26070817

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
13  16  6
10  2  5
18  8  5

$$$$