3081884
  -OEChem-05062404022D

 88 84  0     1  0  0  0  0  0999 V2000
    4.0747    9.4485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087   10.9485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7477    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0156    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0156    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757    9.1035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    6.1035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   10.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    6.1035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7477   10.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8816   12.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3147   15.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4486   14.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    9.9485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    5.4485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7477    4.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    9.6035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1496   11.0500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    7.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    8.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    6.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    9.4485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6106    6.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    9.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0156    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8816    4.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0156    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    8.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    9.1035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4776    7.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8816    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1496    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8816    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8816    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1496    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0156    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    6.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0156   10.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0156    9.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8816   11.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5826   15.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4486   15.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646    8.5311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    7.8408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    7.8659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    8.5561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887    6.3659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    7.0561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426   10.0685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    7.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1475    5.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8036    4.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4050    4.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6127    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7477    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4186    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6127    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    9.2935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   10.2235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7477    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4787    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6127    9.4135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    5.4835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6127   10.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0457   15.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8516   15.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 63  1  0  0  0  0
  2 24  2  0  0  0  0
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 19 20  1  0  0  0  0
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 25 58  1  0  0  0  0
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 28 30  1  0  0  0  0
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 34 36  2  0  0  0  0
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 35 36  1  0  0  0  0
 35 71  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
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 42 87  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3081884

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
519

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
12

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7vAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCzBmAQyDoBAAgCIAiDSCAACAAAgIAAIiIGGCIgKJjKCkROAcAAk0BEImAe87qCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
acetic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
acetic acid;(2<I>S</I>)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2<I>S</I>)-2-aminopentanedioic acid;(2<I>S</I>)-2-aminopropanoic acid;(2<I>S</I>)-2,6-diaminohexanoic acid

> <PUBCHEM_IUPAC_NAME>
acetic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-azanylpentanedioic acid;(2S)-2-azanylpropanoic acid;(2S)-2,6-bis(azanyl)hexanoic acid;ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid;(2S)-2-aminoglutaric acid;(2S)-2-amino-3-(4-hydroxyphenyl)propionic acid;(2S)-2-aminopropionic acid;(2S)-2,6-diaminohexanoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H11NO3.C6H14N2O2.C5H9NO4.C3H7NO2.C2H4O2/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;7-4-2-1-3-5(8)6(9)10;6-3(5(9)10)1-2-4(7)8;1-2(4)3(5)6;1-2(3)4/h1-4,8,11H,5,10H2,(H,12,13);5H,1-4,7-8H2,(H,9,10);3H,1-2,6H2,(H,7,8)(H,9,10);2H,4H2,1H3,(H,5,6);1H3,(H,3,4)/t8-;5-;3-;2-;/m0000./s1

> <PUBCHEM_IUPAC_INCHIKEY>
FHEAIOHRHQGZPC-KIWGSFCNSA-N

> <PUBCHEM_EXACT_MASS>
623.30138651

> <PUBCHEM_MOLECULAR_FORMULA>
C25H45N5O13

> <PUBCHEM_MOLECULAR_WEIGHT>
623.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)O)N.CC(=O)O.C1=CC(=CC=C1CC(C(=O)O)N)O.C(CCN)CC(C(=O)O)N.C(CC(=O)O)C(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C(=O)O)N.CC(=O)O.C1=CC(=CC=C1C[C@@H](C(=O)O)N)O.C(CCN)C[C@@H](C(=O)O)N.C(CC(=O)O)[C@@H](C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
374

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
623.30138651

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
5

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  14  6
26  16  5
29  17  6
39  18  6
27  31  8
27  32  8
31  34  8
32  35  8
34  36  8
35  36  8

$$$$