6814860
  -OEChem-05112415172D

 54 56  0     0  0  0  0  0  0999 V2000
    7.7331    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3 29  1  0  0  0  0
  3 53  1  0  0  0  0
  4 22  2  0  0  0  0
  5 30  1  0  0  0  0
  5 54  1  0  0  0  0
  6 32  2  0  0  0  0
  7 34  2  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 41  1  0  0  0  0
  9 23  1  0  0  0  0
  9 43  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 49  1  0  0  0  0
 11 26  1  0  0  0  0
 11 50  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 17 22  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  2  3  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  3  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 23 42  1  0  0  0  0
 24 29  2  0  0  0  0
 24 44  1  0  0  0  0
 25 31  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 30  2  0  0  0  0
 27 47  1  0  0  0  0
 28 33  2  0  0  0  0
 28 48  1  0  0  0  0
 29 32  1  0  0  0  0
 30 34  1  0  0  0  0
 31 32  1  0  0  0  0
 31 51  1  0  0  0  0
 33 34  1  0  0  0  0
 33 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6814860

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1040

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAAABAAAAHgAYCAAADAThmAYwBoBiBgCIAqFWUAKCCAAkIAIaqIFGDMgOJjaEtR+DeWDm8BEIqYeYyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N'-[(3-hydroxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]-2-[2-[2-[(3-hydroxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]hydrazino]-2-oxo-ethoxy]benzohydrazide

> <PUBCHEM_IUPAC_CAS_NAME>
N'-[(3-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-2-[2-[(3-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methylhydrazo]-2-oxoethoxy]benzohydrazide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>&apos;-[(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-[2-[2-[(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]hydrazinyl]-2-oxoethoxy]benzohydrazide

> <PUBCHEM_IUPAC_NAME>
N'-[(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-[2-[2-[(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]hydrazinyl]-2-oxoethoxy]benzohydrazide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-oxidanylidene-2-[2-[(3-oxidanyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]hydrazinyl]ethoxy]-N'-[(3-oxidanyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]benzohydrazide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N'-[(3-hydroxy-4-keto-cyclohexa-2,5-dien-1-ylidene)methyl]-2-[2-[N'-[(3-hydroxy-4-keto-cyclohexa-2,5-dien-1-ylidene)methyl]hydrazino]-2-keto-ethoxy]benzohydrazide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H20N4O7/c28-17-7-5-14(9-19(17)30)11-24-26-22(32)13-34-21-4-2-1-3-16(21)23(33)27-25-12-15-6-8-18(29)20(31)10-15/h1-12,24-25,30-31H,13H2,(H,26,32)(H,27,33)

> <PUBCHEM_IUPAC_INCHIKEY>
HLEQAYWXBKEPOC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
464.13319899

> <PUBCHEM_MOLECULAR_FORMULA>
C23H20N4O7

> <PUBCHEM_MOLECULAR_WEIGHT>
464.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C(=O)NNC=C2C=CC(=O)C(=C2)O)OCC(=O)NNC=C3C=CC(=O)C(=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C(=O)NNC=C2C=CC(=O)C(=C2)O)OCC(=O)NNC=C3C=CC(=O)C(=C3)O

> <PUBCHEM_CACTVS_TPSA>
166

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.13319899

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
12  14  8
13  15  8
14  18  8
15  19  8
18  19  8
20  23  1
21  26  1

$$$$