5280493
  -OEChem-05132410522D

 90 89  0     1  0  0  0  0  0999 V2000
    7.7331    3.3450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    6.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    5.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    5.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    6.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.8450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331    2.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3312   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    5.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -5.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -6.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1350   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3346   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 14  2  1  1  0  0  0
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 43 88  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280493

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
982

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
25

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7PABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACDzlwAaCCALAAgiIACHSGAAAAAAgABAICIGIAAgKUBIggSAUQAAE1gC4gAOc/ybAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-[[(4S)-4-amino-4-carboxy-butanoyl]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-[[(2R)-2-[[(4S)-4-amino-4-carboxy-1-oxobutyl]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<I>R</I>)-2-[[(4<I>S</I>)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_NAME>
(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]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-[(2R)-2-[[(4S)-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-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-[[(2R)-2-[[(4S)-4-amino-4-carboxy-butanoyl]amino]-3-(carboxymethylamino)-3-keto-propyl]thio]-5-hydroxy-eicosa-7,9,11,14-tetraenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GWNVDXQDILPJIG-NXOLIXFESA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
625.30330126

> <PUBCHEM_MOLECULAR_FORMULA>
C30H47N3O9S

> <PUBCHEM_MOLECULAR_WEIGHT>
625.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(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)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
242

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
625.30330126

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
18  11  6
27  13  5
15  21  5
14  2  5

$$$$