69315060
  -OEChem-04182401142D

 53 55  0     1  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
    4.5981   -2.2500    0.0000 N   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
    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  3  0  0  0  0  0  0  0  0  0
    9.8602   -2.2808    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
    9.0000   -0.7775    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
    9.8564   -3.2808    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
    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
    3.7320   -0.7500    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
    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
    8.4604   -1.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8626   -1.6608    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
    8.1258   -2.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200   -0.7799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0024   -0.1575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3800   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0361   -2.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2663   -1.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4203   -1.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2364   -3.2784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8540   -3.9008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4764   -3.2832    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 21  1  0  0  0  0
  3 24  1  0  0  0  0
  4 18  2  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 33  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 16  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 32  1  0  0  0  0
 12 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
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
 18 21  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
 22 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>
69315060

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
616

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBwAAAHwAQAAAADSzBmgw/tpfIFACoAjN3dAKCiCkxIKAJ2KBuTNiOLqLEeV6HPCis1xPYqaeAQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24F2N4O2/c1-11(2)13(5)25-21-24-10-14-8-18(20(28)27(12(3)4)19(14)26-21)29-17-7-6-15(22)9-16(17)23/h6-13H,1-5H3,(H,24,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
JCNOEAIXESULRP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
402.18673235

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24F2N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)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>
CC(C)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>
1

> <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>
15  17  8
17  22  8
17  23  8
18  21  8
21  22  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
5  15  8
5  18  8
7  15  8
7  16  8
8  16  8
8  23  8
9  12  3

$$$$