56642844
  -OEChem-04252409452D

 30 30  0     0  0  0  0  0  0999 V2000
    4.1281    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1993    3.5132    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2922    5.8157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7922    4.2769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7922    4.2769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321    5.5370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2922    6.8157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890    4.8678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1012    5.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0522    5.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4832    5.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7954    4.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948    4.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379    5.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166    4.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166    3.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857    3.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5408    5.9187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7612    6.0844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3805    4.4071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2561    4.4530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2102    5.3286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4032    6.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8291    7.1257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7552    7.1257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090    5.7833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8644    5.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1281    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  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  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  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 18  1  0  0  0  0
 10 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642844

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
248

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgABEAAAAAAAAAAAAAAAAAWJAAAAAAAAAAAAAAAAB4AAAHAQYAAAACADFUwSzEYZqEAimADJjJAATgIsgCLBdqBgwAJiIKKKgGRCEAAAwiAIoiAYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H12N6S.ClH/c1-2-8-12-14-9(15(8)10)13-11-6-7-4-3-5-16-7;/h3-6H,2,10H2,1H3,(H,13,14);1H/b11-6+;

> <PUBCHEM_IUPAC_INCHIKEY>
NRYVCIJBHVSQRP-ICSBZGNSSA-N

> <PUBCHEM_EXACT_MASS>
272.0610933

> <PUBCHEM_MOLECULAR_FORMULA>
C9H13ClN6S

> <PUBCHEM_MOLECULAR_WEIGHT>
272.76

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=NN=C(N1N)NN=CC2=CC=CS2.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=NN=C(N1N)N/N=C/C2=CC=CS2.Cl

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.0610933

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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
15  16  8
16  17  8
2  13  8
2  17  8
3  11  8
3  9  8
4  5  8
4  9  8
5  11  8

$$$$