56642969
  -OEChem-04262419272D

 37 38  0     0  0  0  0  0  0999 V2000
    5.7210    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8389    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9120    4.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3590    9.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522    8.0704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8371    9.1919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9416   10.1864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0400    7.2614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3644    9.9545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7210    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7210    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    5.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5301    4.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210    5.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5871    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590    8.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0281   10.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5871    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6333    6.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7210    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202   11.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1197    4.3962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5855    6.0404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3181    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1240    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3181    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1240    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167    6.2830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8356    8.0056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   11.7002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6913   12.1777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2137   11.4424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122   10.5209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    9.4529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    5.8389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 37  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  2  0  0  0  0
  7 18  2  0  0  0  0
  8 21  2  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
 16 20  2  0  0  0  0
 16 27  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  2  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
 21 30  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642969

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoAAEEAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAAAB8AAAHgBYAAABrATBmwQzFIZqFECqArJzJAQSiAskIKQdqAE2CPiMLrKEPRqCOSC0yBMIq5eIyPCOAgAAAAAAAAAEAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N3-[(E)-[5-(4-bromophenyl)-2-furyl]methyleneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
N3-[(E)-[5-(4-bromophenyl)-2-furanyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-<I>N</I>-[(<I>E</I>)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride

> <PUBCHEM_IUPAC_NAME>
3-N-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N3-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-amino-5-methyl-1,2,4-triazol-3-yl)-[(E)-[5-(4-bromophenyl)-2-furyl]methyleneamino]amine;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H13BrN6O.ClH/c1-9-18-20-14(21(9)16)19-17-8-12-6-7-13(22-12)10-2-4-11(15)5-3-10;/h2-8H,16H2,1H3,(H,19,20);1H/b17-8+;

> <PUBCHEM_IUPAC_INCHIKEY>
KFLQWYGJTCGCGB-XIDBHWPPSA-N

> <PUBCHEM_EXACT_MASS>
396.01010

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14BrClN6O

> <PUBCHEM_MOLECULAR_WEIGHT>
397.66

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN=C(N1N)NN=CC2=CC=C(O2)C3=CC=C(C=C3)Br.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NN=C(N1N)N/N=C/C2=CC=C(O2)C3=CC=C(C=C3)Br.Cl

> <PUBCHEM_CACTVS_TPSA>
94.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.01010

> <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>
10  13  8
11  15  8
11  16  8
12  14  8
13  14  8
15  19  8
16  20  8
19  22  8
20  22  8
3  10  8
3  12  8
4  17  8
4  18  8
6  17  8
6  7  8
7  18  8

$$$$