56642904
  -OEChem-05112407492D

 60 62  0     0  0  0  0  0  0999 V2000
    3.0000    1.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7267   11.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2023    7.4867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1586    7.9025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    8.5388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    8.5388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6551    7.5878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    5.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9347   10.0334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   11.1160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3473    9.9946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5113    8.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8714    6.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4895    8.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8496    6.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2242    7.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1368    8.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    7.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8059    7.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0686    9.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3255   10.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4897    9.0574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8974    8.5240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3457    6.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1037    6.1687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0153    8.9742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2572    9.2205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8712    6.3318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4636    6.8652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8425    6.7902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2566    7.8979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6626    8.4390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9045    8.6853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3451    6.9524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2208    6.9065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2666    7.7821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325   10.4553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1558    9.4049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    5.3080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 35  1  0  0  0  0
  3 60  1  0  0  0  0
  4 26  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 11 51  1  0  0  0  0
 12 25  2  0  0  0  0
 13 27  2  0  0  0  0
 14 27  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 28  2  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  2  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 33  1  0  0  0  0
 31 57  1  0  0  0  0
 32 34  2  0  0  0  0
 32 58  1  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
 34 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642904

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
726

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB78AAGAAAAAAAAAAAAAAAAAWLAAAA8QAAAAAAAAAAB8AAAHgIcAAAADArBniQzsJN6AACrAydydgCSBCQnFQA/mkG4VtqIYPrB2xCUIYhgiILIiWcEgIAOBAAAIAAAAAQIAABAAAAACAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(3,4-dichlorophenyl)ethylideneamino]-5-[(4-ethylpiperazin-1-yl)methyl]triazole-4-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(3,4-dichlorophenyl)ethylideneamino]-5-[(4-ethyl-1-piperazinyl)methyl]-4-triazolecarboxamide;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-amino-1,2,5-oxadiazol-3-yl)-<I>N</I>-[(<I>E</I>)-1-(3,4-dichlorophenyl)ethylideneamino]-5-[(4-ethylpiperazin-1-yl)methyl]triazole-4-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_NAME>
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(3,4-dichlorophenyl)ethylideneamino]-5-[(4-ethylpiperazin-1-yl)methyl]triazole-4-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-azanyl-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(3,4-dichlorophenyl)ethylideneamino]-5-[(4-ethylpiperazin-1-yl)methyl]-1,2,3-triazole-4-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-aminofurazan-3-yl)-N-[(E)-1-(3,4-dichlorophenyl)ethylideneamino]-5-[(4-ethylpiperazino)methyl]triazole-4-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24Cl2N10O2.ClH/c1-3-30-6-8-31(9-7-30)11-16-17(25-29-32(16)19-18(23)27-34-28-19)20(33)26-24-12(2)13-4-5-14(21)15(22)10-13;/h4-5,10H,3,6-9,11H2,1-2H3,(H2,23,27)(H,26,33);1H/b24-12+;

> <PUBCHEM_IUPAC_INCHIKEY>
JGHGMWGMLJJOLJ-DFVQGABXSA-N

> <PUBCHEM_EXACT_MASS>
542.122753

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25Cl3N10O2

> <PUBCHEM_MOLECULAR_WEIGHT>
543.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCN(CC1)CC2=C(N=NN2C3=NON=C3N)C(=O)NN=C(C)C4=CC(=C(C=C4)Cl)Cl.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCN(CC1)CC2=C(N=NN2C3=NON=C3N)C(=O)N/N=C(\C)/C4=CC(=C(C=C4)Cl)Cl.Cl

> <PUBCHEM_CACTVS_TPSA>
144

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
542.122753

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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  24  8
12  25  8
13  27  8
22  24  8
25  27  8
29  31  8
29  32  8
31  33  8
32  34  8
33  35  8
34  35  8
5  12  8
5  13  8
8  22  8
8  9  8
9  10  8

$$$$