42607303
  -OEChem-04252400242D

 90 89  0     1  0  0  0  0  0999 V2000
    7.7331    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    6.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -6.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    5.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    6.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2690    5.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4651   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2531   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8112    3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5991    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    5.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    5.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -6.8100    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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 41 86  1  0  0  0  0
 42 88  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42607303

> <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>
AAADcfB7PABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACDzlwAaCCALAAgiIACHSGAAAAAAgABAICIGIAAgKUBIggSAUQAAE1gC4gAOc14IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z,8Z,10E,12E,14R,15S)-14-[(2R)-2-[[(4S)-4-amino-4-carboxy-butanoyl]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-[[(4S)-4-amino-4-carboxy-1-oxobutyl]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-[[(4<I>S</I>)-4-amino-4-carboxybutanoyl]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-[[(4S)-4-amino-4-carboxybutanoyl]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-[[(4S)-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-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-[[(4S)-4-amino-4-carboxy-butanoyl]amino]-3-(carboxymethylamino)-3-keto-propyl]thio]-15-hydroxy-eicosa-5,8,10,12-tetraenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H47N3O9S/c1-2-3-12-15-24(34)25(16-13-10-8-6-4-5-7-9-11-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h4,6-10,13,16,22-25,34H,2-3,5,11-12,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b6-4-,9-7-,10-8+,16-13+/t22-,23-,24-,25+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OBQVBASHEWLKCQ-PKBWNXTMSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
625.30330126

> <PUBCHEM_MOLECULAR_FORMULA>
C30H47N3O9S

> <PUBCHEM_MOLECULAR_WEIGHT>
625.8

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

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  11  6
29  13  5
17  22  5
14  2  5

$$$$