44605528
  -OEChem-04202400042D

 58 59  0     1  0  0  0  0  0999 V2000
    6.3301   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -8.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    8.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -8.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    8.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  1  0  0  0
  1 41  1  0  0  0  0
 14  2  1  6  0  0  0
  2 42  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4 16  1  0  0  0  0
  4 20  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7 33  1  0  0  0  0
  7 55  1  0  0  0  0
  8 34  1  0  0  0  0
  8 56  1  0  0  0  0
  9 11  1  0  0  0  0
  9 57  1  0  0  0  0
 10 12  1  0  0  0  0
 10 58  1  0  0  0  0
 11 21  2  0  0  0  0
 12 22  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 22  1  0  0  0  0
 18 24  1  0  0  0  0
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 18 46  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
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 26 30  2  0  0  0  0
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 27 31  1  0  0  0  0
 27 49  1  0  0  0  0
 28 32  2  0  0  0  0
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 29 33  2  0  0  0  0
 29 51  1  0  0  0  0
 30 33  1  0  0  0  0
 30 52  1  0  0  0  0
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 32 34  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44605528

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
653

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAECAAADByhmAIwDoAQBgCoAyDyCAQCAAAgIAAIiAE2CIgJNjKCERKCcAAlwBELmAfIyKCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S,3R)-2,3-dihydroxy-4-[(2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoyl]oxy-butyl] (2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoic acid [(2S,3R)-2,3-dihydroxy-4-[(2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)-1-oxopropoxy]butyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>,3<I>R</I>)-2,3-dihydroxy-4-[(2<I>Z</I>)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoyl]oxybutyl] (2<I>Z</I>)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoate

> <PUBCHEM_IUPAC_NAME>
[(2S,3R)-2,3-dihydroxy-4-[(2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoyl]oxybutyl] (2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S,3R)-4-[(2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoyl]oxy-2,3-bis(oxidanyl)butyl] (2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z)-2-hydroximino-3-(4-hydroxyphenyl)propionic acid [(2S,3R)-4-[(2Z)-2-hydroximino-3-(4-hydroxyphenyl)propanoyl]oxy-2,3-dihydroxy-butyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24N2O10/c25-15-5-1-13(2-6-15)9-17(23-31)21(29)33-11-19(27)20(28)12-34-22(30)18(24-32)10-14-3-7-16(26)8-4-14/h1-8,19-20,25-28,31-32H,9-12H2/b23-17-,24-18-/t19-,20+

> <PUBCHEM_IUPAC_INCHIKEY>
BXRQJOBHKCDAJW-KMMADPOHSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
476.14309497

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24N2O10

> <PUBCHEM_MOLECULAR_WEIGHT>
476.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CC(=NO)C(=O)OCC(C(COC(=O)C(=NO)CC2=CC=C(C=C2)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C/C(=N/O)/C(=O)OC[C@@H](O)[C@@H](O)COC(=O)/C(=N\O)/CC2=CC=C(C=C2)O)O

> <PUBCHEM_CACTVS_TPSA>
199

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
476.14309497

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
13  1  5
14  2  6
23  25  8
23  26  8
24  27  8
24  28  8
25  29  8
26  30  8
27  31  8
28  32  8
29  33  8
30  33  8
31  34  8
32  34  8

$$$$