63353479
  -OEChem-05052416052D

 32 34  0     0  0  0  0  0  0999 V2000
    4.7320   -1.2220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.7780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395   -0.6231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -0.6114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -1.4340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250   -2.4865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750   -2.4865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    0.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656   -1.6969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8626   -1.6969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    2.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.8420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7932    0.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991   -1.0320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    0.5880    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 26  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 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63353479

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
246

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAAAAAAAAAAAAAAGAAAAAAAAAA8QAAAAAAAAAABwAAAHAAQAAAADQiBHwAxsJZIEACgAyZiZACCgCkhAqAJmCAwZJiIKCLA2dGEJAhokALIyCcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-benzyl-6-cyclopropylpyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME>
2-benzyl-6-cyclopropylpyrimidin-4-amine

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15N3/c15-13-9-12(11-6-7-11)16-14(17-13)8-10-4-2-1-3-5-10/h1-5,9,11H,6-8H2,(H2,15,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
RTEYSNKPGLQUSE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
225.126597491

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15N3

> <PUBCHEM_MOLECULAR_WEIGHT>
225.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC1C2=CC(=NC(=N2)CC3=CC=CC=C3)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC1C2=CC(=NC(=N2)CC3=CC=CC=C3)N

> <PUBCHEM_CACTVS_TPSA>
51.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
225.126597491

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  15  8
14  16  8
15  17  8
16  17  8
2  10  8
2  9  8
7  8  8
8  10  8

$$$$