28783409
  -OEChem-04252423302D

 48 50  0     1  0  0  0  0  0999 V2000
    8.9282    0.2500    0.0000 N   0  0  3  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
    9.7942    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    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
    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
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7500    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
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.7500    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    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.7500    0.0000 C   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
    9.7942   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    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
    6.7976    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -3.0600    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
    5.1350    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.8700    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
    1.4631    3.5600    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  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 30  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  2  0  0  0  0
  4 21  2  0  0  0  0
  4 24  1  0  0  0  0
  5 22  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  2  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  2  0  0  0  0
 15 18  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  2  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 23  2  0  0  0  0
 19 41  1  0  0  0  0
 20 23  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28783409

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
363

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAAB8AAAHAAQAAAADADBGwQ/sJfIEACgAjJnZACCgCkxAqAJ2KA4ZJiIKOLA2dGEJAhogALIyCcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-benzyl-N-methyl-3-[[(2-methylpyrimidin-5-yl)methylamino]methyl]pyridin-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-methyl-3-[[(2-methyl-5-pyrimidinyl)methylamino]methyl]-N-(phenylmethyl)-2-pyridinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-benzyl-<I>N</I>-methyl-3-[[(2-methylpyrimidin-5-yl)methylamino]methyl]pyridin-2-amine

> <PUBCHEM_IUPAC_NAME>
N-benzyl-N-methyl-3-[[(2-methylpyrimidin-5-yl)methylamino]methyl]pyridin-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-methyl-3-[[(2-methylpyrimidin-5-yl)methylamino]methyl]-N-(phenylmethyl)pyridin-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzyl-methyl-[3-[[(2-methylpyrimidin-5-yl)methylamino]methyl]-2-pyridyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N5/c1-16-23-12-18(13-24-16)11-21-14-19-9-6-10-22-20(19)25(2)15-17-7-4-3-5-8-17/h3-10,12-13,21H,11,14-15H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
UDPYBECZZNGJCC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
333.19534575

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N5

> <PUBCHEM_MOLECULAR_WEIGHT>
333.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC=C(C=N1)CNCC2=C(N=CC=C2)N(C)CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC=C(C=N1)CNCC2=C(N=CC=C2)N(C)CC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
53.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
333.19534575

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  16  8
10  17  8
12  15  8
14  21  8
14  22  8
15  18  8
16  19  8
17  20  8
19  23  8
20  23  8
3  18  8
3  7  8
4  21  8
4  24  8
5  22  8
5  24  8
6  12  8
6  7  8

$$$$