68453556
  -OEChem-05122404042D

 51 53  0     1  0  0  0  0  0999 V2000
    4.5981    1.4050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.4050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.6192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -1.6297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.0742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -1.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9962   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8564   -2.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8626   -1.0058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3965   -0.6491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5994   -0.6460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1258   -2.2392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0361   -1.6673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2663   -0.8212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4203   -0.5910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2364   -2.6234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8540   -3.2458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4764   -2.6282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -2.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -3.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    1.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.2150    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 13  1  0  0  0  0
  3 48  1  0  0  0  0
  4 17  1  0  0  0  0
  4 24  1  0  0  0  0
  5 16  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 36  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 19  2  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 32  1  0  0  0  0
 13 22  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
 15 18  1  0  0  0  0
 15 23  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  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 49  1  0  0  0  0
 27 29  2  0  0  0  0
 27 50  1  0  0  0  0
 28 29  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68453556

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
606

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBwAAAHwAQCAAADRThmg4/tpfIFgCoAjN3dAKCiCkxIKAJ2KBuTNiOPqLEeV6HPCis1xPYqaeAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
6-(2,4-difluorophenoxy)-8-(2-hydroxypropyl)-2-(2-methylpropylamino)-7-pyrido[2,3-d]pyrimidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(2,4-difluorophenoxy)-8-(2-hydroxypropyl)-2-(2-methylpropylamino)pyrido[2,3-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_NAME>
6-(2,4-difluorophenoxy)-8-(2-hydroxypropyl)-2-(2-methylpropylamino)pyrido[2,3-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[2,4-bis(fluoranyl)phenoxy]-2-(2-methylpropylamino)-8-(2-oxidanylpropyl)pyrido[2,3-d]pyrimidin-7-one

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22F2N4O3/c1-11(2)8-23-20-24-9-13-6-17(29-16-5-4-14(21)7-15(16)22)19(28)26(10-12(3)27)18(13)25-20/h4-7,9,11-12,27H,8,10H2,1-3H3,(H,23,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
DVYSZHYTTBCRDZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
404.16599690

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22F2N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
404.4

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

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

> <PUBCHEM_CACTVS_TPSA>
87.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.16599690

> <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>
11  15  8
15  18  8
15  23  8
16  17  8
17  18  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
13  3  3
6  11  8
6  16  8
8  11  8
8  19  8
9  19  8
9  23  8

$$$$