56642929
  -OEChem-05072414492D

 33 33  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
    0.0000    3.9786    0.0000 Cl  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
    8.0468    5.9564    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
    7.3776    5.2133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8255    7.2836    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
    7.5468    6.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9535    7.7360    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
    8.9480    7.8405    0.0000 C   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
    4.7320    3.6200    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
    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
    7.9968    8.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3519    7.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0128    7.2239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5646    7.9053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8832    8.4571    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
    5.9544    7.8901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358    7.0921    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    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    0.8100    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
    4.7320    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    3.9786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 33  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6 11  2  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642929

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
287

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgAAGAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAIYAAAADALBGyQzEIZqEACiAjJjJAASgAsgBaAdqAAwApiIKKKBGxCEIAAwiAIIiAcAgAAOAAAAAAABAAAAAAAAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N3-[(E)-(2-chlorophenyl)methyleneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
N3-[(E)-(2-chlorophenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-<I>N</I>-[(<I>E</I>)-(2-chlorophenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride

> <PUBCHEM_IUPAC_NAME>
3-N-[(E)-(2-chlorophenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N3-[(E)-(2-chlorophenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-amino-5-ethyl-1,2,4-triazol-3-yl)-[(E)-(2-chlorobenzylidene)amino]amine;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H13ClN6.ClH/c1-2-10-15-17-11(18(10)13)16-14-7-8-5-3-4-6-9(8)12;/h3-7H,2,13H2,1H3,(H,16,17);1H/b14-7+;

> <PUBCHEM_IUPAC_INCHIKEY>
LDBPTNUFSAOYQG-FJUODKGNSA-N

> <PUBCHEM_EXACT_MASS>
300.0656999

> <PUBCHEM_MOLECULAR_FORMULA>
C11H14Cl2N6

> <PUBCHEM_MOLECULAR_WEIGHT>
301.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=NN=C(N1N)NN=CC2=CC=CC=C2Cl.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=NN=C(N1N)N/N=C/C2=CC=CC=C2Cl.Cl

> <PUBCHEM_CACTVS_TPSA>
81.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.0656999

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
13  15  8
13  16  8
15  17  8
16  18  8
17  19  8
18  19  8
3  11  8
3  9  8
4  6  8
4  9  8
6  11  8

$$$$