122368871
  -OEChem-09272320542D

 92 91  0     1  0  0  0  0  0999 V2000
    8.5991    2.4050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    5.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    4.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -5.0950    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    4.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651    0.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4651    3.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.4050    0.0000 C   0  0  1  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
    7.7331   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.5950    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
    6.0010   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772    2.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757    3.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546    0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531   -0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    4.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    4.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -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
   12.4617    4.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647    4.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531   -1.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546   -2.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322    4.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7532   -4.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3732   -3.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -3.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -3.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -5.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -5.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
 15  2  1  1  0  0  0
  2 61  1  0  0  0  0
  3 22  2  0  0  0  0
  4 23  2  0  0  0  0
  5 29  1  0  0  0  0
  5 74  1  0  0  0  0
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  9 45  1  0  0  0  0
  9 92  1  0  0  0  0
 10 45  2  0  0  0  0
 16 11  1  6  0  0  0
 11 23  1  0  0  0  0
 11 53  1  0  0  0  0
 12 22  1  0  0  0  0
 12 28  1  0  0  0  0
 12 62  1  0  0  0  0
 24 13  1  1  0  0  0
 13 69  1  0  0  0  0
 13 70  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  1  0  0  0
 14 46  1  0  0  0  0
 15 18  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 25  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 26  2  0  0  0  0
 19 56  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 24 29  1  0  0  0  0
 24 59  1  0  0  0  0
 25 27  2  0  0  0  0
 25 60  1  0  0  0  0
 26 31  1  0  0  0  0
 26 63  1  0  0  0  0
 27 30  1  0  0  0  0
 27 64  1  0  0  0  0
 28 33  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 30 32  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 34  2  0  0  0  0
 31 71  1  0  0  0  0
 32 35  2  0  0  0  0
 32 72  1  0  0  0  0
 34 37  1  0  0  0  0
 34 73  1  0  0  0  0
 35 36  1  0  0  0  0
 35 75  1  0  0  0  0
 36 39  1  0  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
 37 38  2  0  0  0  0
 37 78  1  0  0  0  0
 38 40  1  0  0  0  0
 38 79  1  0  0  0  0
 39 81  1  0  0  0  0
 39 82  1  0  0  0  0
 39 83  1  0  0  0  0
 40 41  1  0  0  0  0
 40 84  1  0  0  0  0
 40 85  1  0  0  0  0
 41 43  2  0  0  0  0
 41 86  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 87  1  0  0  0  0
 42 88  1  0  0  0  0
 43 89  1  0  0  0  0
 44 45  1  0  0  0  0
 44 90  1  0  0  0  0
 44 91  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122368871

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1100

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
25

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/PABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACDzlwAaCCALAAgiIACHSGAAAAAAgABAICIGIAAgKUBIggSAUQAAE1gC4gAKcFwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4Z,7Z,9E,11E,13R,14S,16Z,19Z)-13-[(2R)-2-[[(4S)-4-amino-4-carboxy-butanoyl]amino]-3-(carboxymethylamino)-3-oxo-propyl]sulfanyl-14-hydroxy-docosa-4,7,9,11,16,19-hexaenoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4Z,7Z,9E,11E,13R,14S,16Z,19Z)-13-[[(2R)-2-[[(4S)-4-amino-4-carboxy-1-oxobutyl]amino]-3-(carboxymethylamino)-3-oxopropyl]thio]-14-hydroxydocosa-4,7,9,11,16,19-hexaenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>Z</I>,7<I>Z</I>,9<I>E</I>,11<I>E</I>,13<I>R</I>,14<I>S</I>,16<I>Z</I>,19<I>Z</I>)-13-[(2<I>R</I>)-2-[[(4<I>S</I>)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-14-hydroxydocosa-4,7,9,11,16,19-hexaenoic acid

> <PUBCHEM_IUPAC_NAME>
(4Z,7Z,9E,11E,13R,14S,16Z,19Z)-13-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-14-hydroxydocosa-4,7,9,11,16,19-hexaenoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4Z,7Z,9E,11E,13R,14S,16Z,19Z)-13-[(2R)-2-[[(4S)-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-(2-hydroxy-2-oxoethylamino)-3-oxidanylidene-propyl]sulfanyl-14-oxidanyl-docosa-4,7,9,11,16,19-hexaenoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4Z,7Z,9E,11E,13R,14S,16Z,19Z)-13-[[(2R)-2-[[(4S)-4-amino-4-carboxy-butanoyl]amino]-3-(carboxymethylamino)-3-keto-propyl]thio]-14-hydroxy-docosa-4,7,9,11,16,19-hexaenoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H47N3O9S/c1-2-3-4-5-11-14-17-26(36)27(18-15-12-9-7-6-8-10-13-16-19-29(38)39)45-23-25(31(42)34-22-30(40)41)35-28(37)21-20-24(33)32(43)44/h3-4,6-7,9-15,18,24-27,36H,2,5,8,16-17,19-23,33H2,1H3,(H,34,42)(H,35,37)(H,38,39)(H,40,41)(H,43,44)/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t24-,25-,26-,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NWYKIASJHFGEAN-CPMAONNBSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
649.30330126

> <PUBCHEM_MOLECULAR_FORMULA>
C32H47N3O9S

> <PUBCHEM_MOLECULAR_WEIGHT>
649.8

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\C/C=C\C[C@@H]([C@@H](/C=C/C=C/C=C\C/C=C\CCC(=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>
649.30330126

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
6

> <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>
16  11  6
24  13  5
14  19  5
15  2  5

$$$$