56642963
  -OEChem-04242410052D

 37 37  0     0  0  0  0  0  0999 V2000
    9.3158    4.1950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    2.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8376    7.6145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6466    6.2133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0945    8.2836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3158    6.9564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8158    7.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679    8.3888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    3.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2234    8.8901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5048    8.0921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3158    4.1950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  2  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 27  1  0  0  0  0
  7 17  2  0  0  0  0
  8 10  1  0  0  0  0
  8 18  2  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 20  2  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642963

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
380

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgAYAAAADATBmAY3HoZqFACqAjDzLAASCAswoIAN6AAuiJiNLqKEMRqCOiK0yBEKqAeAwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazono]methyl]-2-methoxy-phenyl] acetate;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] ester;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-[(<I>Z</I>)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate;hydrochloride

> <PUBCHEM_IUPAC_NAME>
[4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[(Z)-[(4-azanyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxy-phenyl] ethanoate;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazono]methyl]-2-methoxy-phenyl] ester;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14N6O3.ClH/c1-8(19)21-10-4-3-9(5-11(10)20-2)6-14-16-12-17-15-7-18(12)13;/h3-7H,13H2,1-2H3,(H,16,17);1H/b14-6-;

> <PUBCHEM_IUPAC_INCHIKEY>
QGUGGJMCXNVSBE-WQMRFYCQSA-N

> <PUBCHEM_EXACT_MASS>
326.0894161

> <PUBCHEM_MOLECULAR_FORMULA>
C12H15ClN6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
326.74

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1=C(C=C(C=C1)C=NNC2=NN=CN2N)OC.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1=C(C=C(C=C1)/C=N\NC2=NN=CN2N)OC.Cl

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.0894161

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  20  8
11  14  8
11  15  8
12  13  8
12  14  8
13  16  8
15  16  8
5  18  8
5  20  8
8  10  8
8  18  8

$$$$