56593095
  -OEChem-04262414372D

 54 58  0     0  0  0  0  0  0999 V2000
    3.8000    2.6661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6806    3.3934    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.4996    1.6709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.8339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.1661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.6661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.8339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4456    2.2594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366    3.6606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0928    2.5844    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1147    3.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6147    3.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1093    2.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160    1.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6970    3.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5105    1.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6916    3.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0983    2.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -0.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -0.9165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -0.9165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    1.2487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    1.2487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.0239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -4.4885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881   -4.3708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -4.1439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081   -3.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.6668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8669    4.4350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1516    1.4829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4449    4.2734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7627    1.3135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0560    4.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  2  0  0  0  0
  8 26  2  0  0  0  0
  9 27  2  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 21  2  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 25  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 50  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 51  1  0  0  0  0
 30 32  2  0  0  0  0
 30 52  1  0  0  0  0
 31 33  2  0  0  0  0
 31 53  1  0  0  0  0
 32 33  1  0  0  0  0
 32 54  1  0  0  0  0
M  CHG  2   2  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
56593095

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
703

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAACx/AAAHgAMAAAADAjBHgQ/wPMYUACrAzRnVwCShCQhkiA+mCA4dJqIYOLA0dGUJAhgjgLIyAcQgIAOCAAAAAACAAAQAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21N7O3/c1-16-14-22(19-4-2-3-5-20(19)25-16)27-10-12-28(13-11-27)23(31)29-24-15-21(26-29)17-6-8-18(9-7-17)30(32)33/h2-9,14-15H,10-13H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VUHDQWGRLNNFDQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
443.17058756

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21N7O3

> <PUBCHEM_MOLECULAR_WEIGHT>
443.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=CC=CC=C2C(=C1)N3CCN(CC3)C(=O)N4N=CC(=N4)C5=CC=C(C=C5)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=CC=CC=C2C(=C1)N3CCN(CC3)C(=O)N4N=CC(=N4)C5=CC=C(C=C5)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
443.17058756

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
15  16  8
15  18  8
16  19  8
16  21  8
18  20  8
19  22  8
21  23  8
22  25  8
23  25  8
26  27  8
28  29  8
28  30  8
29  31  8
30  32  8
31  33  8
32  33  8
6  8  8
6  9  8
7  19  8
7  20  8
8  26  8
9  27  8

$$$$