67929958
  -OEChem-05142407482D

 32 33  0     0  0  0  0  0  0999 V2000
    6.8671   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67929958

> <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>
AAADccBzAAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHAAQAAAACAiBFgAz0JbIEACgASRiZACCgCkhAqAJmCAwZJiIKCLA2dGEJAhokAJIyCcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methyl-N-phenyl-6-[(Z)-prop-1-enyl]pyrimidin-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-N-phenyl-6-[(Z)-prop-1-enyl]-2-pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-methyl-<I>N</I>-phenyl-6-[(<I>Z</I>)-prop-1-enyl]pyrimidin-2-amine

> <PUBCHEM_IUPAC_NAME>
4-methyl-N-phenyl-6-[(Z)-prop-1-enyl]pyrimidin-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-N-phenyl-6-[(Z)-prop-1-enyl]pyrimidin-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-methyl-6-[(Z)-prop-1-enyl]pyrimidin-2-yl]-phenyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h3-10H,1-2H3,(H,15,16,17)/b7-3-

> <PUBCHEM_IUPAC_INCHIKEY>
NSGCDSTYYSDETE-CLTKARDFSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
225.126597491

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15N3

> <PUBCHEM_MOLECULAR_WEIGHT>
225.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC1=NC(=NC(=C1)C)NC2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C\C1=NC(=NC(=C1)C)NC2=CC=CC=C2

> <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>
1

> <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  14  8
13  15  8
14  15  8
2  5  8
2  6  8
3  5  8
3  7  8
4  10  8
4  9  8
6  8  8
7  8  8
9  13  8

$$$$