56642914
  -OEChem-04252416412D

 29 29  0     0  0  0  0  0  0999 V2000
    3.0000    6.5404    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7702    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    8.0404    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8660    8.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5211    1.4526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    3.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.5404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    7.5404    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.1391    1.4526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5700    1.7617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301    0.5016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    5.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    6.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    6.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    6.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    5.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    4.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    6.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.9204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    4.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    4.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    3.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4657    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1093    1.3468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4412    2.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    3.7702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 29  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 25  1  0  0  0  0
  7 18  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  2  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 20  2  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 20 26  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
56642914

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
350

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAGAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAIcAAAADArBGCQ10IZ6UACjAjRjZwCSAAswh4At6AAoZpqIKKKBk5GAIABwiAAIyAcQgAAOBAAAQAAAABAIAACAAAAAIAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H8ClN7O2.ClH/c10-7-2-1-6(3-8(7)17(18)19)4-12-14-9-15-13-5-16(9)11;/h1-5H,11H2,(H,14,15);1H/b12-4+;

> <PUBCHEM_IUPAC_INCHIKEY>
WZTQXPNLXCKPCD-AQCBZIOHSA-N

> <PUBCHEM_EXACT_MASS>
317.0194779

> <PUBCHEM_MOLECULAR_FORMULA>
C9H9Cl2N7O2

> <PUBCHEM_MOLECULAR_WEIGHT>
318.12

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C=NNC2=NN=CN2N)[N+](=O)[O-])Cl.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1/C=N/NC2=NN=CN2N)[N+](=O)[O-])Cl.Cl

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
317.0194779

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
11  20  8
12  13  8
12  15  8
13  14  8
14  16  8
15  17  8
16  17  8
5  19  8
5  20  8
9  11  8
9  19  8

$$$$