69752459
  -OEChem-05072404142D

 33 35  0     0  0  0  0  0  0999 V2000
    3.8660   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395   -1.0989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750    0.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    0.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -0.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -1.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  2  0  0  0  0
  2 12  2  0  0  0  0
  2 13  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 18  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69752459

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
285

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgAAAAAAAAAAAAAAAGAAAAAAAAAA8QAAAAAAAAAABwAAAHAAQAAAADQiBHgAx8JZIEACgAyZiZACCgCkhAqAJmCAwZJiIKCLA2dGEJAhokAJIyCcQgMAOiAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(4-aminophenyl)-6-cyclopropyl-pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
5-(4-aminophenyl)-6-cyclopropylpyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(4-aminophenyl)-6-cyclopropylpyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
5-(4-aminophenyl)-6-cyclopropylpyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(4-aminophenyl)-6-cyclopropyl-pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-amino-5-(4-aminophenyl)-6-cyclopropyl-pyrimidin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H15N5/c14-9-5-3-7(4-6-9)10-11(8-1-2-8)17-13(16)18-12(10)15/h3-6,8H,1-2,14H2,(H4,15,16,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
AGVOOPNZUCAUOC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.1

> <PUBCHEM_EXACT_MASS>
241.13274550

> <PUBCHEM_MOLECULAR_FORMULA>
C13H15N5

> <PUBCHEM_MOLECULAR_WEIGHT>
241.29

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

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

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
241.13274550

> <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  13  8
1  9  8
10  12  8
11  14  8
11  15  8
14  16  8
15  17  8
16  18  8
17  18  8
2  12  8
2  13  8
9  10  8

$$$$