56642961
  -OEChem-05122402572D

 60 62  0     0  0  0  0  0  0999 V2000
    0.2463    5.9735    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6030    9.9379    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8573    3.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9981    0.1045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7119    3.9010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7119    5.9010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6187    1.1214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8755    0.4523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0095    0.9523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701    2.4657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0036    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2060    1.0826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2354    2.5772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    3.2088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5780    4.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8459    4.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5780    5.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8459    5.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7119    2.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7119    6.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2119    2.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5780    7.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2174    1.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5969    0.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5483    2.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3400    1.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229    3.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537    3.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6138    2.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628    4.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756    3.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936    5.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065    4.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155    5.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7900    3.8184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1885    4.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2353    4.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6339    3.8184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1885    5.2933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7900    5.9836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6339    5.9836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2353    5.2933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1105    2.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131    3.0615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4999    7.4836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1014    6.7933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8880    6.8641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1149    7.7110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2680    7.9379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786    1.8760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7370    2.9416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6690    2.8293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242    2.2414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    1.4602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2035    1.8583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1692    4.8240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840    2.9465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852    6.0279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6030    9.9379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 60  1  0  0  0  0
  3 25  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 50  1  0  0  0  0
 11 24  2  0  0  0  0
 12 26  2  0  0  0  0
 13 26  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 27  2  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  2  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 32  1  0  0  0  0
 30 56  1  0  0  0  0
 31 33  2  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 34  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642961

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
684

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB78AAGAAAAAAAAAAAAAAAAAWLAAAA8QAAAAAAAAAAB8AAAHgIcAAAADArBniQzsJN6AACrAydydgCSBCQnFQA/mAG4VtqIYPrB2xCUIYhgiILIiWcEgIAOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25ClN10O2.ClH/c1-3-29-8-10-30(11-9-29)12-16-17(24-28-31(16)19-18(22)26-33-27-19)20(32)25-23-13(2)14-4-6-15(21)7-5-14;/h4-7H,3,8-12H2,1-2H3,(H2,22,26)(H,25,32);1H/b23-13+;

> <PUBCHEM_IUPAC_INCHIKEY>
KURHBXKQOTVCNT-PUZWSPMBSA-N

> <PUBCHEM_EXACT_MASS>
508.1617255

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26Cl2N10O2

> <PUBCHEM_MOLECULAR_WEIGHT>
509.4

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

> <PUBCHEM_CACTVS_TPSA>
144

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
508.1617255

> <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>
11  24  8
12  26  8
21  23  8
24  26  8
28  30  8
28  31  8
30  32  8
31  33  8
32  34  8
33  34  8
4  11  8
4  12  8
7  21  8
7  8  8
8  9  8
9  23  8

$$$$