56642971
  -OEChem-05032419172D

 43 43  0     0  0  0  0  0  0999 V2000
   10.8199    4.9847    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.3494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.3494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4081    2.2617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    3.8494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    4.3494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7901    2.2617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0991    1.3106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3592    2.5707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    2.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0991    1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    5.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6869    0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    9.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    7.1594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.7294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    5.6594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0791    8.2668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    8.9571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    4.1594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1853    0.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0513    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1885    0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871    9.8494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   10.4694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471    9.8494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8199    2.1558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4881    3.1771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    7.8864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    6.8125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8199    4.9847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 43  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  2  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 31  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  8 17  2  0  0  0  0
  9 18  2  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 18 21  1  0  0  0  0
 19 28  1  0  0  0  0
 20 22  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642971

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
421

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgAYAAAADAThmwYzHoZqFACqAjLzLAASiAsgIKAdqAA2iJiNLqKEORqCOiK0yBMKqAeAwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazono]methyl]-2-ethoxy-phenyl] acetate;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] ester;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-[(<I>E</I>)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] acetate;hydrochloride

> <PUBCHEM_IUPAC_NAME>
[4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] acetate;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[(E)-[(4-azanyl-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxy-phenyl] ethanoate;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazono]methyl]-2-ethoxy-phenyl] ester;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18N6O3.ClH/c1-4-22-13-7-11(5-6-12(13)23-10(3)21)8-16-18-14-19-17-9(2)20(14)15;/h5-8H,4,15H2,1-3H3,(H,18,19);1H/b16-8+;

> <PUBCHEM_IUPAC_INCHIKEY>
RETDGYFISCEZRO-OHGISNTKSA-N

> <PUBCHEM_EXACT_MASS>
354.1207162

> <PUBCHEM_MOLECULAR_FORMULA>
C14H19ClN6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
354.79

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C=CC(=C1)C=NNC2=NN=C(N2N)C)OC(=O)C.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C=CC(=C1)/C=N/NC2=NN=C(N2N)C)OC(=O)C.Cl

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.1207162

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  13  8
11  14  8
12  14  8
12  15  8
13  16  8
15  16  8
5  17  8
5  18  8
8  17  8
8  9  8
9  18  8

$$$$