86367
  -OEChem-05072413262D

 32 34  0     0  0  0  0  0  0999 V2000
    4.7320   -1.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -1.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395   -0.4681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -0.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -1.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250   -2.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750   -2.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    1.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120    1.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -1.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7932    0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991   -0.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1 10  1  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 12  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  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
 11 24  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 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>
86367

> <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>
AAADccBzAAAAAAAAAAAAAAAAGAAAAAAAAAA8QAAAAAAAAAABwAAAHAAQAAAADQiBFgAz0JbIEACgASRiZACCgCkhAqAJmCAwZJiIKCLA2dGEJAhokAJIyCcQgAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
4-cyclopropyl-6-methyl-N-phenyl-2-pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-cyclopropyl-6-methyl-<I>N</I>-phenylpyrimidin-2-amine

> <PUBCHEM_IUPAC_NAME>
4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-cyclopropyl-6-methyl-N-phenyl-pyrimidin-2-amine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
HAORKNGNJCEJBX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
225.126597491

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15N3

> <PUBCHEM_MOLECULAR_WEIGHT>
225.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3

> <PUBCHEM_CACTVS_TPSA>
37.8

> <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  10  8
1  7  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  9  8

$$$$