68483145
  -OEChem-05062404412D

 50 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
    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
   10.7282   -1.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8680    0.3742    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
    3.7320   -3.0950    0.0000 C   0  0  3  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
    8.9962   -1.1225    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
    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
    9.8602   -1.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -0.1225    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
    4.2690   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4604   -0.8104    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
    8.1258   -2.2392    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
    9.4599   -2.0992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2569   -2.1023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7902    0.4609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3890   -0.2278    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
   11.2639   -1.4412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8703    0.9942    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 26  1  0  0  0  0
  2 30  1  0  0  0  0
  3 14  1  0  0  0  0
  3 45  1  0  0  0  0
  4 18  1  0  0  0  0
  4 25  1  0  0  0  0
  5 17  2  0  0  0  0
  6 23  1  0  0  0  0
  6 46  1  0  0  0  0
  7 24  1  0  0  0  0
  7 47  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  2  0  0  0  0
 10 20  1  0  0  0  0
 11 20  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 14 21  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 35  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 48  1  0  0  0  0
 28 30  2  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68483145

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uYAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBwAAAHwAQCAAADDzhmg4/tpfIFgCoAjN3dAKCiCkxIKAJ2KBuTNiOPqLEeV6HfCit1xPYqaeAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(2,4-difluorophenoxy)-2-[[2-hydroxy-1-(hydroxymethyl)ethyl]amino]-8-(2-hydroxypropyl)pyrido[2,3-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-(2,4-difluorophenoxy)-2-(1,3-dihydroxypropan-2-ylamino)-8-(2-hydroxypropyl)-7-pyrido[2,3-d]pyrimidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(2,4-difluorophenoxy)-2-(1,3-dihydroxypropan-2-ylamino)-8-(2-hydroxypropyl)pyrido[2,3-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_NAME>
6-(2,4-difluorophenoxy)-2-(1,3-dihydroxypropan-2-ylamino)-8-(2-hydroxypropyl)pyrido[2,3-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[2,4-bis(fluoranyl)phenoxy]-2-[1,3-bis(oxidanyl)propan-2-ylamino]-8-(2-oxidanylpropyl)pyrido[2,3-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(2,4-difluorophenoxy)-2-[(2-hydroxy-1-methylol-ethyl)amino]-8-(2-hydroxypropyl)pyrido[2,3-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20F2N4O5/c1-10(28)7-25-17-11(6-22-19(24-17)23-13(8-26)9-27)4-16(18(25)29)30-15-3-2-12(20)5-14(15)21/h2-6,10,13,26-28H,7-9H2,1H3,(H,22,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
QACDNFXZTPYNAC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
422.14017608

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20F2N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
422.4

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

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

> <PUBCHEM_CACTVS_TPSA>
128

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.14017608

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
10  13  8
10  20  8
11  20  8
11  22  8
13  15  8
15  19  8
15  22  8
17  18  8
18  19  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
14  3  3
8  13  8
8  17  8

$$$$