69428319
  -OEChem-04232414252D

 47 49  0     1  0  0  0  0  0999 V2000
   10.7282   -2.0342    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -2.5242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -2.5347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.9792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8641   -1.5308    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4928   -2.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4995   -1.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8680   -0.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8617   -2.1508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9547   -3.2034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8007   -3.4336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0309   -2.5875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0376   -0.8516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1916   -0.6214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9614   -1.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1258   -3.1441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879   -0.5332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8703    0.0892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2480   -0.5285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3 28  1  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5 20  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 36  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  9 15  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69428319

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
618

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBwAAAHwAQAAAADIzBmgw/tpfIFACoAjN3dAKCiCkxIKAJ2CBuTNiOLqLEeV6HPCis1xPYqaeAQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(2,4-difluorophenoxy)-2-[(2-fluoro-1,1-dimethyl-propyl)amino]-8-methyl-pyrido[2,3-d]pyrimidin-7-one

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(2,4-difluorophenoxy)-2-[(3-fluoro-2-methylbutan-2-yl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_NAME>
6-(2,4-difluorophenoxy)-2-[(3-fluoro-2-methylbutan-2-yl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[2,4-bis(fluoranyl)phenoxy]-2-[(3-fluoranyl-2-methyl-butan-2-yl)amino]-8-methyl-pyrido[2,3-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(2,4-difluorophenoxy)-2-[(2-fluoro-1,1-dimethyl-propyl)amino]-8-methyl-pyrido[2,3-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19F3N4O2/c1-10(20)19(2,3)25-18-23-9-11-7-15(17(27)26(4)16(11)24-18)28-14-6-5-12(21)8-13(14)22/h5-10H,1-4H3,(H,23,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
DCQPINQMIGNDRZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
392.14601035

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19F3N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
392.4

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

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

> <PUBCHEM_CACTVS_TPSA>
67.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.14601035

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
11  1  3
16  17  8
17  18  8
17  19  8
19  21  8
20  21  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
7  15  8
7  16  8
8  16  8
8  20  8
9  15  8
9  18  8

$$$$