63353668
  -OEChem-05072422182D

 35 37  0     0  0  0  0  0  0999 V2000
    4.7320   -1.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395   -0.7181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -0.7064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -1.5290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250   -2.5815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750   -2.5815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    0.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656   -1.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8626   -1.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7932    0.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    2.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560    1.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991   -1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    0.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63353668

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
259

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAAAAAAAAAAAAAAAAGAAAAAAAAAA8QAAAAAAAAAABwAAAHAAQAAAADQiBHwQzsJbIEACgAyZiZACCgCkhAqAJmKA4ZJiIKCLA2dGEJAhokALIyCcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-benzyl-6-cyclopropyl-N-methyl-pyrimidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
6-cyclopropyl-N-methyl-2-(phenylmethyl)-4-pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-benzyl-6-cyclopropyl-<I>N</I>-methylpyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME>
2-benzyl-6-cyclopropyl-N-methylpyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-cyclopropyl-N-methyl-2-(phenylmethyl)pyrimidin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-benzyl-6-cyclopropyl-pyrimidin-4-yl)-methyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H17N3/c1-16-14-10-13(12-7-8-12)17-15(18-14)9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H,16,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
LFFBEZSOEIWIJF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
239.142247555

> <PUBCHEM_MOLECULAR_FORMULA>
C15H17N3

> <PUBCHEM_MOLECULAR_WEIGHT>
239.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC1=NC(=NC(=C1)C2CC2)CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC1=NC(=NC(=C1)C2CC2)CC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
37.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
239.142247555

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1  7  8
1  9  8
12  13  8
12  14  8
13  16  8
14  17  8
16  18  8
17  18  8
2  10  8
2  9  8
7  8  8
8  10  8

$$$$