3233077
  -OEChem-04242422202D

 45 47  0     0  0  0  0  0  0999 V2000
    9.7942    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1742    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 30  1  0  0  0  0
  3 12  2  0  0  0  0
  3 20  1  0  0  0  0
  4 18  1  0  0  0  0
  4 20  2  0  0  0  0
  5 22  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  2  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3233077

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
362

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAAB8AAAHAAQAAAADADBGgQ/sJfIEACgAjJnZACCgCkxAqAJ2KA4ZJiIKOLA2dGEJAhogALIyCcQgMAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[2-[(dimethylamino)methyl]phenyl]-N-(3-pyridylmethyl)pyrimidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
5-[2-[(dimethylamino)methyl]phenyl]-N-(3-pyridinylmethyl)-4-pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[2-[(dimethylamino)methyl]phenyl]-<I>N</I>-(pyridin-3-ylmethyl)pyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME>
5-[2-[(dimethylamino)methyl]phenyl]-N-(pyridin-3-ylmethyl)pyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[2-[(dimethylamino)methyl]phenyl]-N-(pyridin-3-ylmethyl)pyrimidin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dimethyl-[2-[4-(3-pyridylmethylamino)pyrimidin-5-yl]benzyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21N5/c1-24(2)13-16-7-3-4-8-17(16)18-12-21-14-23-19(18)22-11-15-6-5-9-20-10-15/h3-10,12,14H,11,13H2,1-2H3,(H,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
SHWUIOOOUJKGPN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
319.17969569

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21N5

> <PUBCHEM_MOLECULAR_WEIGHT>
319.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CC1=CC=CC=C1C2=CN=CN=C2NCC3=CN=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CC1=CC=CC=C1C2=CN=CN=C2NCC3=CN=CC=C3

> <PUBCHEM_CACTVS_TPSA>
53.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
319.17969569

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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
11  14  8
13  14  8
19  21  8
19  22  8
21  23  8
23  24  8
3  12  8
3  20  8
4  18  8
4  20  8
5  22  8
5  24  8
6  10  8
6  7  8
7  11  8
9  12  8
9  18  8

$$$$