49778840
  -OEChem-04182418552D

 42 44  0     0  0  0  0  0  0999 V2000
    4.5981   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  2  0  0  0  0
  3 15  1  0  0  0  0
  4 16  2  0  0  0  0
  4 18  1  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  5 39  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49778840

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
316

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAAAAAAAsWLAAAAAAAAAB4AAAHAAQAAAADAjBHgQ/sJPIEACgAzZnZACCgCkxAiAJ2KA4ZJiIYOLA2ZGUIAhokALIyCcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-methyl-6-[6-(4-methylpiperazin-1-yl)-3-pyridyl]pyridin-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-methyl-6-[6-(4-methyl-1-piperazinyl)-3-pyridinyl]-2-pyridinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-methyl-6-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]pyridin-2-amine

> <PUBCHEM_IUPAC_NAME>
N-methyl-6-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]pyridin-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-methyl-6-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]pyridin-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
methyl-[6-[6-(4-methylpiperazino)-3-pyridyl]-2-pyridyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H21N5/c1-17-15-5-3-4-14(19-15)13-6-7-16(18-12-13)21-10-8-20(2)9-11-21/h3-7,12H,8-11H2,1-2H3,(H,17,19)

> <PUBCHEM_IUPAC_INCHIKEY>
JGPSYJOBZFFPSE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
283.17969569

> <PUBCHEM_MOLECULAR_FORMULA>
C16H21N5

> <PUBCHEM_MOLECULAR_WEIGHT>
283.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC1=CC=CC(=N1)C2=CN=C(C=C2)N3CCN(CC3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC1=CC=CC(=N1)C2=CN=C(C=C2)N3CCN(CC3)C

> <PUBCHEM_CACTVS_TPSA>
44.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
283.17969569

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  12  8
12  13  8
13  14  8
14  15  8
16  17  8
17  19  8
18  20  8
19  20  8
3  10  8
3  15  8
4  16  8
4  18  8

$$$$