56642887
  -OEChem-05092400542D

 27 27  0     0  0  0  0  0  0999 V2000
    3.0000    2.6200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.6200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1612    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3776    5.2133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    5.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5686    6.6145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5856    4.2351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5468    6.8224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0468    5.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6634    5.8916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1752    4.0435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1248    3.8202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    3.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 27  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 18  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642887

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
276

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgAAGAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAIYAAAADALBGCQ1EIZqEACiAjBjJAASAAswhYAN6kAoApiIKKKBExCAIAAwiAAIiAcAgAAOAAAAIAABAAQAAABAAAIACAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N3-[(E)-(2,3-dichlorophenyl)methyleneamino]-1,2,4-triazole-3,4-diamine;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
N3-[(E)-(2,3-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-<I>N</I>-[(<I>E</I>)-(2,3-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride

> <PUBCHEM_IUPAC_NAME>
3-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N3-[(E)-[2,3-bis(chloranyl)phenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-amino-1,2,4-triazol-3-yl)-[(E)-(2,3-dichlorobenzylidene)amino]amine;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H8Cl2N6.ClH/c10-7-3-1-2-6(8(7)11)4-13-15-9-16-14-5-17(9)12;/h1-5H,12H2,(H,15,16);1H/b13-4+;

> <PUBCHEM_IUPAC_INCHIKEY>
LLLJOWDTLKKXNP-GAYQJXMFSA-N

> <PUBCHEM_EXACT_MASS>
305.995427

> <PUBCHEM_MOLECULAR_FORMULA>
C9H9Cl3N6

> <PUBCHEM_MOLECULAR_WEIGHT>
307.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C(=C1)Cl)Cl)C=NNC2=NN=CN2N.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C(=C1)Cl)Cl)/C=N/NC2=NN=CN2N.Cl

> <PUBCHEM_CACTVS_TPSA>
81.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
305.995427

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  13  8
12  15  8
13  16  8
15  17  8
16  17  8
4  11  8
4  18  8
7  11  8
7  9  8
9  18  8

$$$$