56642955
  -OEChem-04252402042D

 43 43  0     0  0  0  0  0  0999 V2000
    4.1998    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6466    8.7133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8158   10.3224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8376   10.1145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8546    7.7351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3158    9.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3103    9.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8981   10.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1394    8.7559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675    9.0801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3997    9.7965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2625   10.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3965   10.5253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    7.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    7.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    8.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4442    7.5435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3938    7.3202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    6.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    5.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1998    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 43  1  0  0  0  0
  2 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3 18  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 32  1  0  0  0  0
  8 13  2  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 21  2  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  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>
56642955

> <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>
AAADceBzsAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgAYAAAADATBmwYzHoZqFACqAjLzLAASiAsgIKAdqAA2iJiNLqKEORqGOiK0yBMKqAeAwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
HOILMFNEAIRWDW-SQIOZQJDSA-N

> <PUBCHEM_EXACT_MASS>
354.1207162

> <PUBCHEM_MOLECULAR_FORMULA>
C14H19ClN6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
354.79

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=NN=C(N1N)NN=CC2=CC(=C(C=C2)OC(=O)C)OC.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=NN=C(N1N)N/N=C\C2=CC(=C(C=C2)OC(=O)C)OC.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>
15  17  8
15  19  8
16  17  8
16  18  8
18  20  8
19  20  8
5  11  8
5  13  8
6  11  8
6  8  8
8  13  8

$$$$