56593099
  -OEChem-05102422452D

 52 56  0     0  0  0  0  0  0999 V2000
   10.2794    4.1400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.0928    2.3129    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.1054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.8946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.3946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.1054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4456    1.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366    3.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8000    0.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6660   -2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -4.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1147    2.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6147    3.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1093    2.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6970    3.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160    1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6916    3.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5105    1.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0983    2.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -0.4977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -1.1880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -1.1880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.4977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    0.9772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    0.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    0.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    0.9772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.4507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -4.7600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.2725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881   -4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -4.4154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081   -3.5684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.9382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8669    4.1635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4449    4.0019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1516    1.2114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7627    1.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 32  1  0  0  0  0
  3 16  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  2  0  0  0  0
  8 25  2  0  0  0  0
  9 26  2  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
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 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
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 21 24  1  0  0  0  0
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 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 50  1  0  0  0  0
 29 31  2  0  0  0  0
 29 51  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56593099

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
662

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAGAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAACx/AAAHgIIAAAADArBHiQ/wPMIEACqAzRnVACShCQhlyAemmA4dpiIYOLB09GUJAhgjgLIyAcQgIAOBAAAIAACAAQIAABAAAQACAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-(3,4-dichlorophenyl)triazol-2-yl]-[4-(2-methyl-4-quinolyl)piperazin-1-yl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[4-(3,4-dichlorophenyl)-2-triazolyl]-[4-(2-methyl-4-quinolinyl)-1-piperazinyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-(3,4-dichlorophenyl)triazol-2-yl]-[4-(2-methylquinolin-4-yl)piperazin-1-yl]methanone

> <PUBCHEM_IUPAC_NAME>
[4-(3,4-dichlorophenyl)triazol-2-yl]-[4-(2-methylquinolin-4-yl)piperazin-1-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-(3,4-dichlorophenyl)-1,2,3-triazol-2-yl]-[4-(2-methylquinolin-4-yl)piperazin-1-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(3,4-dichlorophenyl)triazol-2-yl]-[4-(2-methyl-4-quinolyl)piperazino]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H20Cl2N6O/c1-15-12-22(17-4-2-3-5-20(17)27-15)29-8-10-30(11-9-29)23(32)31-26-14-21(28-31)16-6-7-18(24)19(25)13-16/h2-7,12-14H,8-11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
KCSHBWYJGPDZHF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
466.1075647

> <PUBCHEM_MOLECULAR_FORMULA>
C23H20Cl2N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
467.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=CC=CC=C2C(=C1)N3CCN(CC3)C(=O)N4N=CC(=N4)C5=CC(=C(C=C5)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=CC=CC=C2C(=C1)N3CCN(CC3)C(=O)N4N=CC(=N4)C5=CC(=C(C=C5)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
67.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
466.1075647

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
14  15  8
14  17  8
15  18  8
15  20  8
17  19  8
18  21  8
20  22  8
21  24  8
22  24  8
25  26  8
27  28  8
27  29  8
28  30  8
29  31  8
30  32  8
31  32  8
6  8  8
6  9  8
7  18  8
7  19  8
8  25  8
9  26  8

$$$$