70236842
  -OEChem-05142400402D

 59 62  0     0  0  0  0  0  0999 V2000
    5.1350   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791   -5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191   -5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 20  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 39  1  0  0  0  0
  5 20  1  0  0  0  0
  5 25  1  0  0  0  0
  5 46  1  0  0  0  0
  6 19  1  0  0  0  0
  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
  7 29  1  0  0  0  0
  7 31  2  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 24  2  0  0  0  0
 21 43  1  0  0  0  0
 22 23  2  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 31  1  0  0  0  0
 30 56  1  0  0  0  0
 31 32  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70236842

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
658

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB0AAAHgAQAAAADAjBngQ+wJPIEACoAzV3VACCgCA1AiAI2KG4ZNgIYPLA1bGUIQhglgDIyYcciMCOwAACQAACAACAAASAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2-amino-4-methyl-phenyl)-N-[(6-methyl-3-pyridyl)methyl]-5-(2-oxopiperazin-1-yl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-amino-4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(2-oxo-1-piperazinyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2-amino-4-methylphenyl)-<I>N</I>-[(6-methylpyridin-3-yl)methyl]-5-(2-oxopiperazin-1-yl)benzamide

> <PUBCHEM_IUPAC_NAME>
3-(2-amino-4-methylphenyl)-N-[(6-methylpyridin-3-yl)methyl]-5-(2-oxopiperazin-1-yl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-azanyl-4-methyl-phenyl)-N-[(6-methylpyridin-3-yl)methyl]-5-(2-oxidanylidenepiperazin-1-yl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-amino-4-methyl-phenyl)-5-(2-ketopiperazino)-N-[(6-methyl-3-pyridyl)methyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H27N5O2/c1-16-3-6-22(23(26)9-16)19-10-20(12-21(11-19)30-8-7-27-15-24(30)31)25(32)29-14-18-5-4-17(2)28-13-18/h3-6,9-13,27H,7-8,14-15,26H2,1-2H3,(H,29,32)

> <PUBCHEM_IUPAC_INCHIKEY>
MTGDUJVCDRBRFA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
429.21647512

> <PUBCHEM_MOLECULAR_FORMULA>
C25H27N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
429.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)C2=CC(=CC(=C2)N3CCNCC3=O)C(=O)NCC4=CN=C(C=C4)C)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)C2=CC(=CC(=C2)N3CCNCC3=O)C(=O)NCC4=CN=C(C=C4)C)N

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
429.21647512

> <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>
10  13  8
10  15  8
13  14  8
14  17  8
15  16  8
16  17  8
18  19  8
18  21  8
19  22  8
21  24  8
22  23  8
23  24  8
26  28  8
26  29  8
28  30  8
30  31  8
7  29  8
7  31  8

$$$$