70341186
  -OEChem-05072414172D

 78 81  0     0  0  0  0  0  0999 V2000
    3.1350   12.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   11.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2107    8.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4787    7.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    2.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    0.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    4.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    7.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    8.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9428    5.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   10.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   11.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   11.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   11.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   10.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   13.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   11.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2107    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3447    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0768    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0768    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3447    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2107    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0768    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6127    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5210    2.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225    2.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0757    2.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6772    2.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225    1.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5210    0.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6772    0.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0757    1.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    9.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0791   10.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    8.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380   11.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    9.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    9.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110   12.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380   13.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910   13.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269   11.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   10.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6137    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8078    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2107    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9428    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4797    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3868    8.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6137    8.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7668    9.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3027    7.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    6.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  1 32  1  0  0  0  0
  2 30  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 40  1  0  0  0  0
  4 35  1  0  0  0  0
  4 41  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 50  1  0  0  0  0
  7 16  2  0  0  0  0
  7 20  1  0  0  0  0
  8 21  2  0  0  0  0
  8 23  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 57  1  0  0  0  0
 10 23  2  0  0  0  0
 10 26  1  0  0  0  0
 11 36  1  0  0  0  0
 11 71  1  0  0  0  0
 11 72  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 51  1  0  0  0  0
 18 19  1  0  0  0  0
 18 52  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 53  1  0  0  0  0
 21 22  1  0  0  0  0
 22 26  2  0  0  0  0
 22 54  1  0  0  0  0
 24 25  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 58  1  0  0  0  0
 27 29  1  0  0  0  0
 27 59  1  0  0  0  0
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 28 60  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 34 35  2  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 36 37  2  0  0  0  0
 36 39  1  0  0  0  0
 37 68  1  0  0  0  0
 38 39  2  0  0  0  0
 38 69  1  0  0  0  0
 39 70  1  0  0  0  0
 40 73  1  0  0  0  0
 40 74  1  0  0  0  0
 40 75  1  0  0  0  0
 41 76  1  0  0  0  0
 41 77  1  0  0  0  0
 41 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70341186

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
625

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAAAB9AAAHgAQAAAADAzBngY/9pfIFACgAzZnZACCiCkxIqAJ2KA+7JiNbuLE+duUNCpu0BvK6Cew0BMOIEABAgAAQABAgAIEAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,4-dimethoxyaniline;N-[(3,4-dimethoxyphenyl)methyl]-4-(6-piperazin-1-yl-3-pyridyl)pyrimidin-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
3,4-dimethoxyaniline;N-[(3,4-dimethoxyphenyl)methyl]-4-[6-(1-piperazinyl)-3-pyridinyl]-2-pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,4-dimethoxyaniline;<I>N</I>-[(3,4-dimethoxyphenyl)methyl]-4-(6-piperazin-1-ylpyridin-3-yl)pyrimidin-2-amine

> <PUBCHEM_IUPAC_NAME>
3,4-dimethoxyaniline;N-[(3,4-dimethoxyphenyl)methyl]-4-(6-piperazin-1-ylpyridin-3-yl)pyrimidin-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,4-dimethoxyaniline;N-[(3,4-dimethoxyphenyl)methyl]-4-(6-piperazin-1-ylpyridin-3-yl)pyrimidin-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3,4-dimethoxyphenyl)amine;[4-(6-piperazino-3-pyridyl)pyrimidin-2-yl]-veratryl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26N6O2.C8H11NO2/c1-29-19-5-3-16(13-20(19)30-2)14-26-22-24-8-7-18(27-22)17-4-6-21(25-15-17)28-11-9-23-10-12-28;1-10-7-4-3-6(9)5-8(7)11-2/h3-8,13,15,23H,9-12,14H2,1-2H3,(H,24,26,27);3-5H,9H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
CWBGCTNIPICSOC-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
559.29070269

> <PUBCHEM_MOLECULAR_FORMULA>
C30H37N7O4

> <PUBCHEM_MOLECULAR_WEIGHT>
559.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)CNC2=NC=CC(=N2)C3=CN=C(C=C3)N4CCNCC4)OC.COC1=C(C=C(C=C1)N)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)CNC2=NC=CC(=N2)C3=CN=C(C=C3)N4CCNCC4)OC.COC1=C(C=C(C=C1)N)OC

> <PUBCHEM_CACTVS_TPSA>
129

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
559.29070269

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  23  8
10  26  8
16  17  8
17  18  8
18  19  8
19  20  8
21  22  8
22  26  8
25  27  8
25  28  8
27  29  8
28  31  8
29  30  8
30  31  8
34  35  8
34  37  8
35  38  8
36  37  8
36  39  8
38  39  8
7  16  8
7  20  8
8  21  8
8  23  8

$$$$