67559065
  -OEChem-05112419232D

 48 49  0     1  0  0  0  0  0999 V2000
    3.3147    1.2646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807    2.7646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0467    1.2646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7918    9.0046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826    1.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5826    1.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    0.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4486    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4486    2.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147    3.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147    4.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9127    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578    8.5046    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5239    9.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578    7.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9127    2.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7788    1.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3899    8.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7788    3.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6448    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6448    2.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221    1.8634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749    1.8751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6077    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5576    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117    3.0746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9347    4.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147    4.8846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947    4.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0467    0.6446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578    9.1246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9224    9.4795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254    9.4795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378    7.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578    6.8846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2778    7.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0799    7.9676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9268    8.1946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6999    9.0415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3758    3.0746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7788    0.6446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549    8.6946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7918    9.6246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7788    3.8846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1817    1.4546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1817    3.0746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 32  1  0  0  0  0
  4 14  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  2  0  0  0  0
 18 43  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67559065

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
266

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAGAAAAAAAAAA8QAAAAAAAAAABwAAAHAAQAAAADSjBFgQz0JbIEACgASRiZACCgCkhAqAJmKAwZJiIKCLA2dGEJAhokAJIyCcQgAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15N3.C4H11N/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12;1-3-4(2)5/h2-6,9,11H,7-8H2,1H3,(H,15,16,17);4H,3,5H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
CGXDFCCNUOHFQD-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
298.21574685

> <PUBCHEM_MOLECULAR_FORMULA>
C18H26N4

> <PUBCHEM_MOLECULAR_WEIGHT>
298.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)N.CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)N.CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3

> <PUBCHEM_CACTVS_TPSA>
63.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
298.21574685

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  8  8
13  17  8
13  18  8
17  20  8
18  21  8
2  10  8
2  11  8
20  22  8
21  22  8
14  4  3
8  9  8
9  10  8

$$$$