69373712
  -OEChem-05012417252D

 47 49  0     1  0  0  0  0  0999 V2000
    4.5981    1.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.2842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.7742    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3580   -1.7847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1244   -2.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -1.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3965   -0.8041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5994   -0.8010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5044   -2.7718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1220   -3.3941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7443   -2.7765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4599   -2.2542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2569   -2.2573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639   -1.5962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.0600    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 15  1  0  0  0  0
  3 24  1  0  0  0  0
  4 14  2  0  0  0  0
  5 22  1  0  0  0  0
  5 45  1  0  0  0  0
  6 20  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  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
 12 16  1  0  0  0  0
 12 19  2  0  0  0  0
 13 20  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 32  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 23  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 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
 23 43  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 44  1  0  0  0  0
 27 29  2  0  0  0  0
 27 46  1  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69373712

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
650

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uYAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBwAAAHwAACAAADAThmg4/tpcIFgCoArN3dAKCiCkxIKAJ2CDuTNiOPqLEeX6HPCisxxPYqaeAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-acetonyl-6-(2,4-difluorophenoxy)-2-[2-hydroxyethyl(methyl)amino]pyrido[2,3-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-(2,4-difluorophenoxy)-2-[2-hydroxyethyl(methyl)amino]-8-(2-oxopropyl)-7-pyrido[2,3-d]pyrimidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(2,4-difluorophenoxy)-2-[2-hydroxyethyl(methyl)amino]-8-(2-oxopropyl)pyrido[2,3-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_NAME>
6-(2,4-difluorophenoxy)-2-[2-hydroxyethyl(methyl)amino]-8-(2-oxopropyl)pyrido[2,3-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[2,4-bis(fluoranyl)phenoxy]-2-[2-hydroxyethyl(methyl)amino]-8-(2-oxidanylidenepropyl)pyrido[2,3-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-acetonyl-6-(2,4-difluorophenoxy)-2-[2-hydroxyethyl(methyl)amino]pyrido[2,3-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18F2N4O4/c1-11(27)10-25-17-12(9-22-19(23-17)24(2)5-6-26)7-16(18(25)28)29-15-4-3-13(20)8-14(15)21/h3-4,7-9,26H,5-6,10H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
SHEVLYKIJYELNM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
404.12961139

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18F2N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
404.4

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

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

> <PUBCHEM_CACTVS_TPSA>
95.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.12961139

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
10  17  8
10  19  8
11  12  8
12  16  8
12  19  8
14  15  8
15  16  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
7  11  8
7  14  8
9  11  8
9  17  8

$$$$