5960404
  -OEChem-04252401232D

 38 39  0     0  0  0  0  0  0999 V2000
    6.3301   -4.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -4.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 37  1  0  0  0  0
  2 19  1  0  0  0  0
  2 38  1  0  0  0  0
  3 22  2  0  0  0  0
  4 23  2  0  0  0  0
  5 24  2  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 33  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 34  1  0  0  0  0
  8 24  1  0  0  0  0
  8 35  1  0  0  0  0
  9 24  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  2  0  0  0  0
 12 25  1  0  0  0  0
 13 19  2  0  0  0  0
 13 26  1  0  0  0  0
 14 20  2  0  0  0  0
 14 27  1  0  0  0  0
 15 21  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 21 23  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5960404

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
694

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAAAAAAAAgQAAAAAAAAAAAAAAAHgAYCAAADATBgAQBAABiAgCIAqBWUAIAAAAgIAIOKIBAAEgIAAAAAQAAQAAQQAAIgYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[[(E)-(3-hydroxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]amino]-3-[[(Z)-(3-hydroxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]amino]urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-[[(E)-(3-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]amino]-3-[[(Z)-(3-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]amino]urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[[(<I>E</I>)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]-3-[[(<I>Z</I>)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]urea

> <PUBCHEM_IUPAC_NAME>
1-[[(E)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]-3-[[(Z)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[[(E)-(3-oxidanyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]amino]-3-[[(Z)-(3-oxidanyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]amino]urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[[(E)-(3-hydroxy-4-keto-cyclohexa-2,5-dien-1-ylidene)methyl]amino]-3-[[(Z)-(3-hydroxy-4-keto-cyclohexa-2,5-dien-1-ylidene)methyl]amino]urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14N4O5/c20-11-3-1-9(5-13(11)22)7-16-18-15(24)19-17-8-10-2-4-12(21)14(23)6-10/h1-8,16-17,22-23H,(H2,18,19,24)/b9-7-,10-8+

> <PUBCHEM_IUPAC_INCHIKEY>
QNMMJMOLGYPXOD-FKJILZIQSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
330.09641956

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
330.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=O)C(=CC1=CNNC(=O)NNC=C2C=CC(=O)C(=C2)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C\1=CC(=O)C(=C/C1=C/NNC(=O)NN/C=C\2/C=CC(=O)C(=C2)O)O

> <PUBCHEM_CACTVS_TPSA>
140

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.09641956

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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

$$$$