23736052
  -OEChem-05062407302D

 22 23  0     0  0  0  0  0  0999 V2000
    2.0000   -3.0194    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0194    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    2.0684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    2.0684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    3.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967    1.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    3.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  2  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 21  1  0  0  0  0
  6 14  2  0  0  0  0
  6 16  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 15 20  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23736052

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
402

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzoAAGAAAAAAAAAAAAAAAAAWAAAAAgAAAAAAAAAAABgAAAHgIYAAAADAbBgAQFEAbrEACqAqBXZAAQAAuwgIAFaIEIAkjICAABAQAAAAAYgAAIgcIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6E)-2,4-dichloro-6-[(1H-1,2,4-triazol-5-ylamino)methylene]cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(6E)-2,4-dichloro-6-[(1H-1,2,4-triazol-5-ylamino)methylidene]-1-cyclohexa-2,4-dienone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>E</I>)-2,4-dichloro-6-[(1<I>H</I>-1,2,4-triazol-5-ylamino)methylidene]cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_NAME>
(6E)-2,4-dichloro-6-[(1H-1,2,4-triazol-5-ylamino)methylidene]cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6E)-2,4-bis(chloranyl)-6-[(1H-1,2,4-triazol-5-ylamino)methylidene]cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6E)-2,4-dichloro-6-[(1H-1,2,4-triazol-5-ylamino)methylene]cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H6Cl2N4O/c10-6-1-5(8(16)7(11)2-6)3-12-9-13-4-14-15-9/h1-4H,(H2,12,13,14,15)/b5-3+

> <PUBCHEM_IUPAC_INCHIKEY>
DGQSWESAXXCXBP-HWKANZROSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
255.9918662

> <PUBCHEM_MOLECULAR_FORMULA>
C9H6Cl2N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
257.07

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C=C(C(=O)C1=CNC2=NC=NN2)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C\1=C(C=C(C(=O)/C1=C/NC2=NC=NN2)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
70.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
255.9918662

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
5  14  8
5  7  8
6  14  8
6  16  8
7  16  8

$$$$