123762
  -OEChem-05142407192D

 75 74  0     1  0  0  0  0  0999 V2000
    5.9641    1.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641    3.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.3655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.3655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.6345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9282    2.8655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    2.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    1.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    3.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5263   -1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8101   -0.0519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    1.9732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    1.2829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3860    2.9481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.2578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    3.8404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    3.8404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.5268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -2.2171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    1.2578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    1.9481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.2422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.5519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    0.4732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822   -0.2171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.9855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -3.0268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.7171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708   -0.2422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    0.4481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6541    1.4626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    5.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.9445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.4445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.2545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -5.6714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -5.4445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -4.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9063   -2.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.2545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1463   -2.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 64  1  0  0  0  0
  2 29  2  0  0  0  0
  3 30  2  0  0  0  0
  4 31  1  0  0  0  0
  4 65  1  0  0  0  0
  5 34  1  0  0  0  0
  5 66  1  0  0  0  0
  6 31  2  0  0  0  0
  7 35  1  0  0  0  0
  7 67  1  0  0  0  0
  8 34  2  0  0  0  0
  9 35  2  0  0  0  0
 10 16  1  0  0  0  0
 10 68  1  0  0  0  0
 11 17  1  0  0  0  0
 11 69  1  0  0  0  0
 12 36  2  0  0  0  0
 13 37  2  0  0  0  0
 21 14  1  1  0  0  0
 14 29  1  0  0  0  0
 14 58  1  0  0  0  0
 22 15  1  6  0  0  0
 15 30  1  0  0  0  0
 15 59  1  0  0  0  0
 16 32  1  0  0  0  0
 16 36  1  0  0  0  0
 17 33  1  0  0  0  0
 17 37  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 25  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 26  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 34  1  0  0  0  0
 21 44  1  0  0  0  0
 22 35  1  0  0  0  0
 22 45  1  0  0  0  0
 23 29  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 30  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 32  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 33  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 70  1  0  0  0  0
 38 71  1  0  0  0  0
 38 72  1  0  0  0  0
 39 73  1  0  0  0  0
 39 74  1  0  0  0  0
 39 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123762

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
848

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7vAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAUCAAADGzBgAQCCALQAgAIAAGQGAIAAAAAAAAgAIHIAAADABYAgCAEQAAGNgCRAAG/SwAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[(1S)-5-[acetyl(hydroxy)amino]-1-carboxy-pentyl]amino]-2-[2-[[(1S)-5-[acetyl(hydroxy)amino]-1-carboxy-pentyl]amino]-2-oxo-ethyl]-2-hydroxy-4-oxo-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[(1S)-5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-[2-[[(1S)-5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-oxoethyl]-2-hydroxy-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[(1<I>S</I>)-5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-[2-[[(1<I>S</I>)-5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-oxoethyl]-2-hydroxy-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME>
4-[[(1S)-5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-[2-[[(1S)-5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-oxoethyl]-2-hydroxy-4-oxobutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[(2S)-6-[ethanoyl(oxidanyl)amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]amino]-2-[2-[[(2S)-6-[ethanoyl(oxidanyl)amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]amino]-2-oxidanylidene-ethyl]-2-oxidanyl-4-oxidanylidene-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[(1S)-5-[acetyl(hydroxy)amino]-1-carboxy-pentyl]amino]-2-[2-[[(1S)-5-[acetyl(hydroxy)amino]-1-carboxy-pentyl]amino]-2-keto-ethyl]-2-hydroxy-4-keto-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/t15-,16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KDHHWXGBNUCREU-HOTGVXAUSA-N

> <PUBCHEM_XLOGP3_AA>
-3.1

> <PUBCHEM_EXACT_MASS>
564.22788722

> <PUBCHEM_MOLECULAR_FORMULA>
C22H36N4O13

> <PUBCHEM_MOLECULAR_WEIGHT>
564.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N(CCCCC(C(=O)O)NC(=O)CC(CC(=O)NC(CCCCN(C(=O)C)O)C(=O)O)(C(=O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N(CCCC[C@@H](C(=O)O)NC(=O)CC(CC(=O)N[C@@H](CCCCN(C(=O)C)O)C(=O)O)(C(=O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
271

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
564.22788722

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
21  14  5
22  15  6

$$$$