9600346
  -OEChem-04192421352D

 41 42  0     0  0  0  0  0  0999 V2000
    5.4641    3.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8712   -2.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2532   -2.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622   -3.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222   -2.6048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622   -3.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1500   -4.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    3.0913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    3.7816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.0161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6484   -5.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5144   -5.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6516   -4.3095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    4.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.2939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    4.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2830   -3.0197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9512   -1.9984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.7109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  2  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8 17  2  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 21  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9600346

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
421

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgAYAAAADAThmwYzHoZqFACqAjLzLAASiAsgIKAdqAA2iJiNLqKEORqCOiK0yBMKqAeAwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18N6O3/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)/b16-8+

> <PUBCHEM_IUPAC_INCHIKEY>
CXCIXCZATNMCQF-LZYBPNLTSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
318.14403846

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18N6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
318.33

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

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

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.14403846

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  13  8
11  13  8
11  14  8
12  15  8
14  15  8
4  16  8
4  17  8
7  16  8
7  8  8
8  17  8

$$$$