60196436
  -OEChem-04242417202D

 47 48  0     0  0  0  0  0  0999 V2000
    4.5642    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    9.1379    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1379    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5904    3.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    7.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9942    4.1138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    4.1379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2241    4.1033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1301    5.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7263    4.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8622    4.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2296    4.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2229    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    4.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    5.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1301    4.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    6.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2241    6.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    3.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    7.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    8.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    7.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    9.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    7.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    8.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2625    5.0839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4655    5.0869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7653    4.6591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5417    5.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6939    5.2833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6872    3.5551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9109    2.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7587    2.9310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9918    3.4938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1285    3.9117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2169    6.7926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0611    5.9479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8441    3.1379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    2.5179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841    3.1379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.5179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    9.7579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    7.3279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5642    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 47  1  0  0  0  0
  2 24  1  0  0  0  0
  3 28  1  0  0  0  0
  4 11  1  0  0  0  0
  4 38  1  0  0  0  0
  5 18  1  0  0  0  0
  5 23  1  0  0  0  0
  6 20  2  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 37  1  0  0  0  0
  8 15  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 17  1  0  0  0  0
 10 17  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  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 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60196436

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYAEAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBwAAAHwAQCAAADETBmgw/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;hydrochloride

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

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

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

> <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;hydrochloride

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18F2N4O3.ClH/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);1H

> <PUBCHEM_IUPAC_INCHIKEY>
NABQUWRBLWGYTM-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
412.1113745

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19ClF2N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
412.8

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

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

> <PUBCHEM_CACTVS_TPSA>
87.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.1113745

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  17  8
10  19  8
15  16  8
16  18  8
16  19  8
18  21  8
20  21  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
8  15  8
8  20  8
9  15  8
9  17  8

$$$$