69740767
  -OEChem-04262414332D

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    8.9962   -0.5427    0.0000 O   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
    8.9962    1.4573    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
    3.8000   -0.5427    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
    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
    5.5321   -1.5427    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
    2.9061   -0.0080    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
    9.8622    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
    2.9061   -2.0773    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
    9.8622   -0.0427    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    1.4573    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
   11.5942    0.9573    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
    8.9962   -1.5427    0.0000 C   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
    6.0690   -1.8527    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
    7.2641   -1.1627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9962    2.0773    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
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   10.7282   -1.1627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    1.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312   -0.3527    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
    8.3762   -1.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.1627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6162   -1.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 26  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 32  1  0  0  0  0
  4 13  2  0  0  0  0
  4 17  1  0  0  0  0
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  5 17  2  0  0  0  0
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  6 40  1  0  0  0  0
  7  9  1  0  0  0  0
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  9 15  2  0  0  0  0
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 12 28  1  0  0  0  0
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 18 21  1  0  0  0  0
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 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 24  1  0  0  0  0
 22 35  1  0  0  0  0
 23 25  1  0  0  0  0
 23 36  1  0  0  0  0
 24 25  2  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69740767

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
450

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx/AAAHgAQAAAADAzBngY/9vbIFACgAzZnZACCiCkxIqAJ2CA/bJiOLuLE+duFNChs0BPY6CeQwMAOgAAAAAACEAAAAAAAAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N2-(2-methoxyphenyl)-5-(3-quinolyl)pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N2-(2-methoxyphenyl)-5-(3-quinolinyl)pyrimidine-2,4-diamine

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

> <PUBCHEM_IUPAC_NAME>
2-N-(2-methoxyphenyl)-5-quinolin-3-ylpyrimidine-2,4-diamine

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17N5O/c1-26-18-9-5-4-8-17(18)24-20-23-12-15(19(21)25-20)14-10-13-6-2-3-7-16(13)22-11-14/h2-12H,1H3,(H3,21,23,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
FJLVNKIYRDMWAI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
343.14331018

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
343.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1NC2=NC=C(C(=N2)N)C3=CC4=CC=CC=C4N=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1NC2=NC=C(C(=N2)N)C3=CC4=CC=CC=C4N=C3

> <PUBCHEM_CACTVS_TPSA>
86

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
343.14331018

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
11  18  8
14  19  8
16  20  8
16  22  8
18  21  8
19  21  8
2  11  8
2  12  8
20  23  8
22  24  8
23  25  8
24  25  8
4  13  8
4  17  8
5  15  8
5  17  8
7  10  8
7  12  8
8  10  8
8  11  8
8  14  8
9  13  8
9  15  8

$$$$