60196437
  -OEChem-05082408312D

 45 47  0     0  0  0  0  0  0999 V2000
    5.4641    3.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904   -2.5342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -2.0242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -2.0347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -2.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2296   -1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2229   -2.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    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
    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    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
    3.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    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
   10.2625   -1.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4655   -1.0510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7653   -1.4788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5417   -0.6310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6939   -0.8547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872   -2.5828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9109   -3.4306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7587   -3.2070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9918   -2.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1285   -2.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    0.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 27  1  0  0  0  0
  3 10  1  0  0  0  0
  3 37  1  0  0  0  0
  4 17  1  0  0  0  0
  4 22  1  0  0  0  0
  5 19  2  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 36  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  8 14  2  0  0  0  0
  8 16  1  0  0  0  0
  9 16  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 28  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 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60196437

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBwAAAHwAQCAAADETBmgw/tpfIFgCoAjN3dACCiCkxIKAJ2KAuTNiOLqLEeVqGPCiuxxPYqSeAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(2,4-difluorophenoxy)-2-[(2-hydroxy-2-methyl-propyl)amino]-8-methyl-pyrido[2,3-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-(2,4-difluorophenoxy)-2-[(2-hydroxy-2-methylpropyl)amino]-8-methyl-7-pyrido[2,3-d]pyrimidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(2,4-difluorophenoxy)-2-[(2-hydroxy-2-methylpropyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_NAME>
5-(2,4-difluorophenoxy)-2-[(2-hydroxy-2-methylpropyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[2,4-bis(fluoranyl)phenoxy]-8-methyl-2-[(2-methyl-2-oxidanyl-propyl)amino]pyrido[2,3-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(2,4-difluorophenoxy)-2-[(2-hydroxy-2-methyl-propyl)amino]-8-methyl-pyrido[2,3-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18F2N4O3/c1-18(2,26)9-22-17-21-8-11-14(7-15(25)24(3)16(11)23-17)27-13-5-4-10(19)6-12(13)20/h4-8,26H,9H2,1-3H3,(H,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
KOKXXPKAPFSRCR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
376.13469677

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18F2N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
376.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(CNC1=NC=C2C(=CC(=O)N(C2=N1)C)OC3=C(C=C(C=C3)F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(CNC1=NC=C2C(=CC(=O)N(C2=N1)C)OC3=C(C=C(C=C3)F)F)O

> <PUBCHEM_CACTVS_TPSA>
87.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.13469677

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  15  8
15  17  8
15  18  8
17  20  8
19  20  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
7  14  8
7  19  8
8  14  8
8  16  8
9  16  8
9  18  8

$$$$