9585798
  -OEChem-05112415122D

 29 30  0     0  0  0  0  0  0999 V2000
    2.0000   -2.3512    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    2.2420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    3.6433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    1.2639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    3.8512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6634    2.9204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1752    1.0723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1248    0.8490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -4.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -3.3143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 23  1  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  2  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 24  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9585798

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
292

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoAAAEAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgBYAAABrATBmAY3FoZqFACiAjBjJAASCAswoIQN6AAuCLiMLqKEMRqAMCA0yBEIqheAwAAOIAAAEAAABABAAAAgAAAIAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N3-[(E)-(3-bromo-4-methoxy-phenyl)methyleneamino]-1,2,4-triazole-3,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N3-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-<I>N</I>-[(<I>E</I>)-(3-bromo-4-methoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine

> <PUBCHEM_IUPAC_NAME>
3-N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N3-[(E)-(3-bromanyl-4-methoxy-phenyl)methylideneamino]-1,2,4-triazole-3,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-amino-1,2,4-triazol-3-yl)-[(E)-(3-bromo-4-methoxy-benzylidene)amino]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H11BrN6O/c1-18-9-3-2-7(4-8(9)11)5-13-15-10-16-14-6-17(10)12/h2-6H,12H2,1H3,(H,15,16)/b13-5+

> <PUBCHEM_IUPAC_INCHIKEY>
XFCJTDIGVKDEHX-WLRTZDKTSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
310.01777

> <PUBCHEM_MOLECULAR_FORMULA>
C10H11BrN6O

> <PUBCHEM_MOLECULAR_WEIGHT>
311.14

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C=NNC2=NN=CN2N)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)/C=N/NC2=NN=CN2N)Br

> <PUBCHEM_CACTVS_TPSA>
90.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.01777

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  13  8
11  14  8
12  13  8
12  14  8
3  15  8
3  17  8
6  15  8
6  8  8
8  17  8
9  10  8
9  11  8

$$$$