70157606
  -OEChem-05062417382D

 56 58  0     1  0  0  0  0  0999 V2000
    4.2197    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.4030    8.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0857    0.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6651    6.2257    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.8950    6.2152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3014    4.7087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2261    9.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082    9.3632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358    9.9556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5331    6.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613    5.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972    6.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5254    4.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3933    5.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010    6.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010    7.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5053    3.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950    8.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4013    3.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3054    3.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930    9.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662   10.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938   10.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090   11.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9334    7.1958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1364    7.1988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511    5.3357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4470    4.6439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0073    6.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6115    6.8008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368    8.0827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9636    3.3792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.6298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3965    2.5297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8423    3.3570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8354    9.3428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8221    9.6984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    8.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    7.2129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    5.2498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.6298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    5.2498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556   10.4105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923   11.3702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8969   11.6515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6226    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 25  1  0  0  0  0
  2 29  1  0  0  0  0
  3 27  1  0  0  0  0
  3 30  1  0  0  0  0
  4 56  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 19  1  0  0  0  0
  7 15  1  0  0  0  0
  7 26  2  0  0  0  0
  8 21  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 28  2  0  0  0  0
  9 31  1  0  0  0  0
 10 28  1  0  0  0  0
 10 32  2  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 21  2  0  0  0  0
 18 40  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 20 41  1  0  0  0  0
 22 25  1  0  0  0  0
 22 28  1  0  0  0  0
 23 27  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 26 44  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 33  2  0  0  0  0
 31 53  1  0  0  0  0
 32 33  1  0  0  0  0
 32 54  1  0  0  0  0
 33 55  1  0  0  0  0
M  CHG  2   1   1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
70157606

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
592

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAQAAAAAAAAAAAAAAAAAAAAAA8WLFiAAAAAACx/gAAHgAQCAAADAzBnwY/9vdIFACgAzZnZACCiCkxIqAJ2CA+7JiNLuLE+duENCpu0BvK6Cew0LMOoEABQgAaQABAgAKEADSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
potassium;2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-6,7-dimethoxy-5-pyrimidin-2-yl-quinolin-4-amine;hydroxide

> <PUBCHEM_IUPAC_CAS_NAME>
potassium;2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-6,7-dimethoxy-5-(2-pyrimidinyl)-4-quinolinamine;hydroxide

> <PUBCHEM_IUPAC_NAME_MARKUP>
potassium;2-(7,8-dihydro-5<I>H</I>-1,6-naphthyridin-6-yl)-6,7-dimethoxy-5-pyrimidin-2-ylquinolin-4-amine;hydroxide

> <PUBCHEM_IUPAC_NAME>
potassium;2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-6,7-dimethoxy-5-pyrimidin-2-ylquinolin-4-amine;hydroxide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
potassium;2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-6,7-dimethoxy-5-pyrimidin-2-yl-quinolin-4-amine;hydroxide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
potassium;[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-6,7-dimethoxy-5-(2-pyrimidyl)-4-quinolyl]amine;hydroxide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22N6O2.K.H2O/c1-30-18-12-17-20(21(22(18)31-2)23-26-8-4-9-27-23)15(24)11-19(28-17)29-10-6-16-14(13-29)5-3-7-25-16;;/h3-5,7-9,11-12H,6,10,13H2,1-2H3,(H2,24,28);;1H2/q;+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
AJEWLERKKJZLLB-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
470.14687010

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23KN6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
470.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C(=C2C(=CC(=NC2=C1)N3CCC4=C(C3)C=CC=N4)N)C5=NC=CC=N5)OC.[OH-].[K+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C(=C2C(=CC(=NC2=C1)N3CCC4=C(C3)C=CC=N4)N)C5=NC=CC=N5)OC.[OH-].[K+]

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
470.14687010

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  4  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  28  8
10  32  8
14  15  8
14  20  8
16  18  8
17  19  8
17  21  8
17  22  8
18  21  8
19  23  8
20  24  8
22  25  8
23  27  8
24  26  8
25  27  8
31  33  8
32  33  8
6  16  8
6  19  8
7  15  8
7  26  8
9  28  8
9  31  8

$$$$