56593098
  -OEChem-05142407342D

 56 60  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
   11.0928    2.5844    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
    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
    8.6970    3.7070    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
    9.6916    3.6025    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
   10.0983    2.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6806    3.3934    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
    8.4449    4.2734    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
   10.0560    4.1041    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
   12.1822    3.0290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0450    3.8950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1790    3.7578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  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  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  2  0  0  0  0
  7 24  2  0  0  0  0
  8 25  2  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 19  2  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 50  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 31  2  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 30 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56593098

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
634

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAACx/AAAHgAIAAAADAzBngY/xvMIFACqAzRnVACSjCQhsiAemCA+fJiMZuLE8duUNChkzhPI6AeQ0IEOIAAAAAACAABAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H24N6O2/c1-17-15-23(20-5-3-4-6-21(20)26-17)28-11-13-29(14-12-28)24(31)30-25-16-22(27-30)18-7-9-19(32-2)10-8-18/h3-10,15-16H,11-14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
PYIIBLWBEWRRLH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
428.19607403

> <PUBCHEM_MOLECULAR_FORMULA>
C24H24N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
428.5

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

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

> <PUBCHEM_CACTVS_TPSA>
76.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.19607403

> <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>
13  14  8
13  16  8
14  17  8
14  19  8
16  18  8
17  20  8
19  21  8
20  23  8
21  23  8
24  25  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
5  7  8
5  8  8
6  17  8
6  18  8
7  24  8
8  25  8

$$$$