68454115
  -OEChem-05092401562D

 49 52  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
    2.8660    0.4050    0.0000 O   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   -1.5950    0.0000 O   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
    4.5981   -1.5950    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
    9.8602   -1.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569   -2.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8602   -1.6297    0.0000 C   0  0  0  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
    7.2641   -1.1158    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
    4.5981   -2.5950    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   -3.0950    0.0000 C   0  0  3  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
    3.7320   -1.0950    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
    3.7320   -0.0950    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
    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
   10.0230   -1.0276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8804   -2.8905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8303   -2.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4420   -1.8440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9702   -1.0195    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
    4.8101   -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
    4.2690   -3.4050    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
    4.5981    1.0250    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
    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 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 18  1  0  0  0  0
  4 46  1  0  0  0  0
  5 20  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 37  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 14  2  0  0  0  0
  9 19  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
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  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 47  1  0  0  0  0
 27 29  2  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68454115

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
633

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYAAAAAAAAAAAAAAGAAAAAAAAAA8QIAAAAAAAACBwAAAHwAQCAAADRThmg4/tpfIFgCoAjN3dAKCiCkxIKAJ2KBuTNiOPqLE+V6HPCis1xPYqaeAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20F2N4O3/c1-11(27)10-26-18-13(9-24-20(25-18)23-8-12-2-3-12)6-17(19(26)28)29-16-5-4-14(21)7-15(16)22/h4-7,9,11-12,27H,2-3,8,10H2,1H3,(H,23,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
VZYFAPHRHAZXAA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
402.15034684

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20F2N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
402.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CN1C2=NC(=NC=C2C=C(C1=O)OC3=C(C=C(C=C3)F)F)NCC4CC4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CN1C2=NC(=NC=C2C=C(C1=O)OC3=C(C=C(C=C3)F)F)NCC4CC4)O

> <PUBCHEM_CACTVS_TPSA>
87.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.15034684

> <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  19  8
17  21  8
20  22  8
21  22  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
18  4  3
7  15  8
7  20  8
8  14  8
8  15  8
9  14  8
9  19  8

$$$$