16187235
  -OEChem-04192415002D

 46 48  0     0  0  0  0  0  0999 V2000
    2.8660   -3.4077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5747    2.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1589    4.4077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    1.3711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2353    2.0402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    2.6311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    2.6311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9295    2.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8805    2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7216    3.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6237    2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    1.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4647    4.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4158    3.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7826    1.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.2177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.5977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210    0.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3152    1.1247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0094    1.4848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064    2.6466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1319    3.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334    1.4885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3358    4.6540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.3708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.4446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1762    1.3444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    0.8668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3891    1.6022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 27  1  0  0  0  0
  2 21  1  0  0  0  0
  2 28  1  0  0  0  0
  3 24  2  0  0  0  0
  4 26  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  0  0  0  0
  6 14  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  0  0  0  0
  8 18  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 22  2  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 23  2  0  0  0  0
 16 32  1  0  0  0  0
 17 24  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 25  2  0  0  0  0
 20 37  1  0  0  0  0
 21 26  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16187235

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
824

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWAAAAAgQAAAAAAAAAABgAAAHgAYAAAADATBgAYHEAZqFACqAqBXZAIQCAswoIINaIBIAEiICAAAAQQAAAAQQAAIgYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4E)-2-methoxy-4-[[2-[4-[[(Z)-(3-methoxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]amino]-1,2,4-triazol-3-yl]hydrazino]methylene]cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(4E)-2-methoxy-4-[[[4-[[(Z)-(3-methoxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]amino]-1,2,4-triazol-3-yl]hydrazo]methylidene]-1-cyclohexa-2,5-dienone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>E</I>)-2-methoxy-4-[[2-[4-[[(<I>Z</I>)-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]-1,2,4-triazol-3-yl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_NAME>
(4E)-2-methoxy-4-[[2-[4-[[(Z)-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]-1,2,4-triazol-3-yl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4E)-2-methoxy-4-[[2-[4-[[(Z)-(3-methoxy-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]amino]-1,2,4-triazol-3-yl]hydrazinyl]methylidene]cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4E)-4-[[N'-[4-[[(Z)-(4-keto-3-methoxy-cyclohexa-2,5-dien-1-ylidene)methyl]amino]-1,2,4-triazol-3-yl]hydrazino]methylene]-2-methoxy-cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N6O4/c1-27-16-7-12(3-5-14(16)25)9-19-22-18-23-20-11-24(18)21-10-13-4-6-15(26)17(8-13)28-2/h3-11,19,21H,1-2H3,(H,22,23)/b12-9+,13-10-

> <PUBCHEM_IUPAC_INCHIKEY>
XDERMLBBPPDYHM-FMYPVGJQSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
382.13895308

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
382.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CNNC2=NN=CN2NC=C3C=CC(=O)C(=C3)OC)C=CC1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C/C(=C/NNC2=NN=CN2N/C=C\3/C=CC(=O)C(=C3)OC)/C=CC1=O

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
382.13895308

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
10  22  8
5  12  8
5  22  8
9  10  8
9  12  8

$$$$