10438919
  -OEChem-10232109082D

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    2.6106    4.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7638    4.9095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7377   -4.9095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8093    0.3886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
10438919

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
938

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/PAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAAABVAAAHgAQCAAADATBmAYyBoLABgCIAiFSEACCCAAgIAAIiIEOiMgNJjKGsRuEcCMk1hGLuYeVwJAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,3E)-2,3-bis[(4-hydroxy-3-methoxy-phenyl)methylene]-N,N'-bis[2-(4-hydroxyphenyl)ethyl]butanediamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,3E)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methylidene]-N,N'-bis[2-(4-hydroxyphenyl)ethyl]butanediamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>,3<I>E</I>)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methylidene]-<I>N</I>,<I>N</I>&apos;-bis[2-(4-hydroxyphenyl)ethyl]butanediamide

> <PUBCHEM_IUPAC_NAME>
(2E,3E)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methylidene]-N,N'-bis[2-(4-hydroxyphenyl)ethyl]butanediamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,3E)-N,N'-bis[2-(4-hydroxyphenyl)ethyl]-2,3-bis[(3-methoxy-4-oxidanyl-phenyl)methylidene]butanediamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,3E)-N,N'-bis[2-(4-hydroxyphenyl)ethyl]-2,3-divanillylidene-succinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H36N2O8/c1-45-33-21-25(7-13-31(33)41)19-29(35(43)37-17-15-23-3-9-27(39)10-4-23)30(20-26-8-14-32(42)34(22-26)46-2)36(44)38-18-16-24-5-11-28(40)12-6-24/h3-14,19-22,39-42H,15-18H2,1-2H3,(H,37,43)(H,38,44)/b29-19+,30-20+

> <PUBCHEM_IUPAC_INCHIKEY>
FGAVHWSCPSBSMG-CZYCKNNWSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
624.24716611

> <PUBCHEM_MOLECULAR_FORMULA>
C36H36N2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
624.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C=C(C(=CC2=CC(=C(C=C2)O)OC)C(=O)NCCC3=CC=C(C=C3)O)C(=O)NCCC4=CC=C(C=C4)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)/C=C(/C(=O)NCCC2=CC=C(C=C2)O)\C(=C/C3=CC(=C(C=C3)O)OC)\C(=O)NCCC4=CC=C(C=C4)O)O

> <PUBCHEM_CACTVS_TPSA>
158

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
624.24716611

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
17  25  8
17  27  8
18  26  8
18  28  8
23  29  8
23  31  8
24  30  8
24  32  8
25  33  8
26  34  8
27  35  8
28  36  8
29  39  8
30  40  8
31  41  8
32  42  8
33  37  8
34  38  8
35  37  8
36  38  8
39  43  8
40  44  8
41  43  8
42  44  8

$$$$