2999946
  -OEChem-05062404322D

 53 56  0     0  0  0  0  0  0999 V2000
    4.5981    2.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -0.3005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.3246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.8454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8106   -3.3592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.6754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222   -0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222   -2.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602   -0.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.5677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.2580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.6503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.6503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.2169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150    0.3300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -3.6346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.6346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3439   -3.6754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2701   -3.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    3.6754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    3.6754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1523   -1.3352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9984   -1.1050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7682   -0.2590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 29  1  0  0  0  0
  2 28  1  0  0  0  0
  2 30  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 14  1  0  0  0  0
  5 21  2  0  0  0  0
  6 21  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 25  1  0  0  0  0
  7 28  2  0  0  0  0
  8 25  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 27  3  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 22  2  0  0  0  0
 18 20  1  0  0  0  0
 18 24  2  0  0  0  0
 19 23  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 22 26  1  0  0  0  0
 22 40  1  0  0  0  0
 23 26  2  0  0  0  0
 23 41  1  0  0  0  0
 24 28  1  0  0  0  0
 24 42  1  0  0  0  0
 26 43  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2999946

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
620

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8WLEAAAAAAACx/AAAHgAQAAAADAzBmgYz9tNIFACwBiZiZACiiCkhIiAJmCA/bJiO5mLE+duVNChswBPY6C+QUAIOgAAAAAAAEAAAAAAAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,8-diamino-6-methoxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2,7-naphthyridine-4-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
1,8-diamino-6-methoxy-3-[4-(2-methoxyphenyl)-1-piperazinyl]-2,7-naphthyridine-4-carbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,8-diamino-6-methoxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2,7-naphthyridine-4-carbonitrile

> <PUBCHEM_IUPAC_NAME>
1,8-diamino-6-methoxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2,7-naphthyridine-4-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,8-bis(azanyl)-6-methoxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2,7-naphthyridine-4-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,8-diamino-6-methoxy-3-[4-(2-methoxyphenyl)piperazino]-2,7-naphthyridine-4-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23N7O2/c1-29-16-6-4-3-5-15(16)27-7-9-28(10-8-27)21-14(12-22)13-11-17(30-2)25-19(23)18(13)20(24)26-21/h3-6,11H,7-10H2,1-2H3,(H2,23,25)(H2,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
QYYJWWZJGZQJQV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
405.19132300

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23N7O2

> <PUBCHEM_MOLECULAR_WEIGHT>
405.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=C(C4=CC(=NC(=C4C(=N3)N)N)OC)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=C(C4=CC(=NC(=C4C(=N3)N)N)OC)C#N

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.19132300

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
14  16  8
15  17  8
15  19  8
16  18  8
17  22  8
18  20  8
18  24  8
19  23  8
20  21  8
20  25  8
22  26  8
23  26  8
24  28  8
5  14  8
5  21  8
7  25  8
7  28  8

$$$$