56642886
  -OEChem-04242423302D

 40 40  0     0  0  0  0  0  0999 V2000
    9.9539    4.9847    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.3494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.3494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.3494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5421    2.2617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    3.8494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.3494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9241    2.2617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2331    1.3106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4932    2.5707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    2.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2331    1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8209    0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    7.1594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.7294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    5.6594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    4.1594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3193    0.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1853    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3225    0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9539    2.1558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6221    3.1771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    7.3864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    6.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    9.8494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   10.4694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    9.8494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9539    4.9847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 40  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4 21  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 28  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 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 18 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 23  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
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642886

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
407

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgAYAAAADATBmwYzHoZqFACqAjLzLAASiAsgIKAdqAA2iJiNLqKEORqCOiK0yBMKqAeAwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16N6O3.ClH/c1-8-16-18-13(19(8)14)17-15-7-10-4-5-11(21-3)12(6-10)22-9(2)20;/h4-7H,14H2,1-3H3,(H,17,18);1H/b15-7+;

> <PUBCHEM_IUPAC_INCHIKEY>
GOVXKLOIGVPHII-HAZZGOGXSA-N

> <PUBCHEM_EXACT_MASS>
340.1050661

> <PUBCHEM_MOLECULAR_FORMULA>
C13H17ClN6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
340.76

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN=C(N1N)NN=CC2=CC(=C(C=C2)OC)OC(=O)C.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NN=C(N1N)N/N=C/C2=CC(=C(C=C2)OC)OC(=O)C.Cl

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.1050661

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

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

$$$$