69737850
  -OEChem-05072416072D

 42 46  0     0  0  0  0  0  0999 V2000
    8.9962    1.4573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5405    1.2621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5405   -0.3474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.4573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.0427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.4573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1241    0.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252   -0.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.1627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7331    1.8514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.1627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.6120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.6973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7441    0.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.2098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.8756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    1.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  0  0  0  0
  1 32  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  2 34  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  2  0  0  0  0
  4 13  1  0  0  0  0
  4 25  2  0  0  0  0
  5 19  2  0  0  0  0
  5 20  1  0  0  0  0
  6 20  2  0  0  0  0
  6 22  1  0  0  0  0
  7 19  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  2  0  0  0  0
  8 21  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 22  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  2  0  0  0  0
 13 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 24  2  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 21 33  1  0  0  0  0
 22 35  1  0  0  0  0
 23 26  1  0  0  0  0
 23 36  1  0  0  0  0
 24 27  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 27  2  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69737850

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
503

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7gAAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFix/gAAHAAQAAAADAjBHgQ98PbJkACgAzZnZACCgC2xEqAJ2aA4dJiIaOLA2dGUJAhokALIyCcQgMAOgACAAAQCACAAAQAACAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N2-(3H-benzimidazol-5-yl)-5-(3-quinolyl)pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N2-(3H-benzimidazol-5-yl)-5-(3-quinolinyl)pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-<I>N</I>-(3<I>H</I>-benzimidazol-5-yl)-5-quinolin-3-ylpyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
2-N-(3H-benzimidazol-5-yl)-5-quinolin-3-ylpyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N2-(3H-benzimidazol-5-yl)-5-quinolin-3-yl-pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-amino-5-(3-quinolyl)pyrimidin-2-yl]-(3H-benzimidazol-5-yl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H15N7/c21-19-15(13-7-12-3-1-2-4-16(12)22-9-13)10-23-20(27-19)26-14-5-6-17-18(8-14)25-11-24-17/h1-11H,(H,24,25)(H3,21,23,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
DXZKEOFQLZNAQM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
353.13889351

> <PUBCHEM_MOLECULAR_FORMULA>
C20H15N7

> <PUBCHEM_MOLECULAR_WEIGHT>
353.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=C(C=N2)C3=CN=C(N=C3N)NC4=CC5=C(C=C4)N=CN5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=C(C=N2)C3=CN=C(N=C3N)NC4=CC5=C(C=C4)N=CN5

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.13889351

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
10  14  8
10  17  8
11  19  8
11  22  8
12  15  8
12  16  8
12  23  8
13  18  8
16  24  8
17  18  8
2  25  8
2  9  8
23  26  8
24  27  8
26  27  8
3  16  8
3  21  8
4  13  8
4  25  8
5  19  8
5  20  8
6  20  8
6  22  8
8  15  8
8  21  8
9  13  8
9  14  8

$$$$