56642881
  -OEChem-05112401462D

 68 70  0     0  0  0  0  0  0999 V2000
    5.6955    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6579    3.0369    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3900    3.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5239    7.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2560    4.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5239    3.5369    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9258    6.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0598    6.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803    6.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0893    5.0424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111    4.8345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723    7.4218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5239    9.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9880    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3900    9.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6579    9.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1220    3.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9880    4.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3900    8.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6579    8.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2560    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1220    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5239    6.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3900    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5239   10.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8541    3.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3900    6.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6579    6.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5239    4.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6579    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7919    6.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1938    6.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    5.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166    5.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9870    9.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0005    8.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6020    9.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4458    9.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    8.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7235    2.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5205    2.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5986    4.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2001    5.1195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6020    7.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0005    8.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    8.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4458    7.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6454    3.6446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0439    2.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5205    5.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7235    5.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1439   10.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5239   11.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9039   10.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5441    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3910    2.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1641    3.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9269    6.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1210    4.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7919    7.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0598    7.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827    7.6134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331    7.8367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6814    6.4217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5518    5.1884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6955    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 68  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 23  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 24  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 31  2  0  0  0  0
  8 32  1  0  0  0  0
  8 62  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  2  0  0  0  0
 11 33  2  0  0  0  0
 12 63  1  0  0  0  0
 12 64  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 20  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 21  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 22  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 27  1  0  0  0  0
 24 29  2  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
 33 34  1  0  0  0  0
 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
56642881

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
673

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB78AAEAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAAABwAAAHAAcAAAADQjBGwQz0Id6UACjAjZjZwCSgAshAqA1qAA4dJqIaKLA2dGUIAhwiILIyAcQgAAOCACAQAQCACAQAQCACAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N3-[(E)-[2,4-bis(4-methyl-1-piperidyl)-5-nitro-phenyl]methyleneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N3-[(E)-[2,4-bis(4-methylpiperidin-1-yl)-5-nitro-phenyl]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)-[2,4-bis(4-methylpiperidino)-5-nitro-benzylidene]amino]amine;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H33N9O2.ClH/c1-15-4-8-28(9-5-15)19-13-20(29-10-6-16(2)7-11-29)21(31(32)33)12-18(19)14-24-26-22-27-25-17(3)30(22)23;/h12-16H,4-11,23H2,1-3H3,(H,26,27);1H/b24-14+;

> <PUBCHEM_IUPAC_INCHIKEY>
GVQCQRDATWJHAO-SXMBIPSUSA-N

> <PUBCHEM_EXACT_MASS>
491.2523991

> <PUBCHEM_MOLECULAR_FORMULA>
C22H34ClN9O2

> <PUBCHEM_MOLECULAR_WEIGHT>
492.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCN(CC1)C2=CC(=C(C=C2C=NNC3=NN=C(N3N)C)[N+](=O)[O-])N4CCC(CC4)C.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCN(CC1)C2=CC(=C(C=C2/C=N/NC3=NN=C(N3N)C)[N+](=O)[O-])N4CCC(CC4)C.Cl

> <PUBCHEM_CACTVS_TPSA>
133

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
491.2523991

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  11  8
10  32  8
11  33  8
23  27  8
23  28  8
24  27  8
24  29  8
28  30  8
29  30  8
9  32  8
9  33  8

$$$$