56642903
  -OEChem-05082417202D

 31 31  0     0  0  0  0  0  0999 V2000
    2.6002    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.5369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9146    7.6302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056    9.0315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225    6.6520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0837    9.2394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5837    8.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    6.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    4.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    7.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.9169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2003    8.3085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7122    6.4605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6617    6.2372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    3.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 24  1  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  2  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 25  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642903

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
253

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgABEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAQYAAAADADBWAS3EYZqEAiiAjBjJAASAAswiJAN6BgoAJiIKKKgERCAIAAwiAAIiAcAgAAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N3-[(Z)-[4-(methylthio)phenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12N6S.ClH/c1-17-9-4-2-8(3-5-9)6-12-14-10-15-13-7-16(10)11;/h2-7H,11H2,1H3,(H,14,15);1H/b12-6-;

> <PUBCHEM_IUPAC_INCHIKEY>
KBAMJJHICQWNCE-DAMYXMBDSA-N

> <PUBCHEM_EXACT_MASS>
284.0610933

> <PUBCHEM_MOLECULAR_FORMULA>
C10H13ClN6S

> <PUBCHEM_MOLECULAR_WEIGHT>
284.77

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSC1=CC=C(C=C1)C=NNC2=NN=CN2N.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSC1=CC=C(C=C1)/C=N\NC2=NN=CN2N.Cl

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.0610933

> <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  13  8
11  14  8
12  13  8
12  14  8
3  15  8
3  17  8
6  15  8
6  8  8
8  17  8
9  10  8
9  11  8

$$$$