69315062
  -OEChem-04192403552D

 53 55  0     0  0  0  0  0  0999 V2000
    4.5981    0.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -2.2742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -2.2847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.7292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8641   -1.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4928   -2.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4995   -0.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2645   -0.8074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4674   -0.8044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1258   -2.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9547   -2.9534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8007   -3.1836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0309   -2.3375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0376   -0.6016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1916   -0.3714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9614   -1.2175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4161   -2.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639   -2.0962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0403   -1.2484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 29  1  0  0  0  0
  3 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 18  2  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 32  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 15  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  2  0  0  0  0
 18 22  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  2  0  0  0  0
 21 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 51  1  0  0  0  0
 27 29  2  0  0  0  0
 27 52  1  0  0  0  0
 28 29  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69315062

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
628

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBwAAAHwAQAAAADKzBmgw/tpfIFACoAjN3dAKCiCkxIKAJ2CBuTNiOLqLEeV6HPCis1xPYqaeAQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(2,4-difluorophenoxy)-2-(1,1-dimethylpropylamino)-8-isopropyl-pyrido[2,3-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-(2,4-difluorophenoxy)-2-(2-methylbutan-2-ylamino)-8-propan-2-yl-7-pyrido[2,3-d]pyrimidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(2,4-difluorophenoxy)-2-(2-methylbutan-2-ylamino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_NAME>
6-(2,4-difluorophenoxy)-2-(2-methylbutan-2-ylamino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[2,4-bis(fluoranyl)phenoxy]-2-(2-methylbutan-2-ylamino)-8-propan-2-yl-pyrido[2,3-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(tert-amylamino)-6-(2,4-difluorophenoxy)-8-isopropyl-pyrido[2,3-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24F2N4O2/c1-6-21(4,5)26-20-24-11-13-9-17(19(28)27(12(2)3)18(13)25-20)29-16-8-7-14(22)10-15(16)23/h7-12H,6H2,1-5H3,(H,24,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
GKAGPUAEUYCLHO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
402.18673235

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24F2N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)(C)NC1=NC=C2C=C(C(=O)N(C2=N1)C(C)C)OC3=C(C=C(C=C3)F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)(C)NC1=NC=C2C=C(C(=O)N(C2=N1)C(C)C)OC3=C(C=C(C=C3)F)F

> <PUBCHEM_CACTVS_TPSA>
67.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.18673235

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  17  8
17  21  8
17  23  8
18  22  8
21  22  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
6  14  8
6  18  8
7  14  8
7  15  8
8  15  8
8  23  8

$$$$