5311104
  -OEChem-10101305032D

 44 47  0     0  0  0  0  0  0999 V2000
    4.5981    2.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.4660    0.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -1.2847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -1.2741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.2708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    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
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.7708    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
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -1.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8660    0.2225    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
   11.5981    0.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7340    0.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583   -1.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9918   -1.8942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7239   -1.9008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3303    0.5346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7364    1.3392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1462   -1.8232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9940   -1.5996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7704   -0.7518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 27  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  6 17  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  7 35  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 13 30  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 27  2  0  0  0  0
 22 29  1  0  0  0  0
 23 26  2  0  0  0  0
 23 37  1  0  0  0  0
 24 26  1  0  0  0  0
 24 38  1  0  0  0  0
 25 28  2  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 27 28  1  0  0  0  0
 28 41  1  0  0  0  0
 29 42  1  0  0  0  0
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5311104

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
640

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7oQAGAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACB0AAAHwIQAAAADArBmiw/8JfIEACoAjd3dACCgCkxB6AJ2CEoZtiIKLLB39GEJAholwLIyacYiICOAAAAQACBAAAAAACAAQIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(2,6-dichlorophenyl)-2-(4-fluoro-3-methyl-anilino)-8-methyl-pyrido[2,3-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-(2,6-dichlorophenyl)-2-(4-fluoro-3-methylanilino)-8-methyl-7-pyrido[2,3-d]pyrimidinone

> <PUBCHEM_IUPAC_NAME>
6-(2,6-dichlorophenyl)-2-(4-fluoro-3-methylanilino)-8-methylpyrido[2,3-d]pyrimidin-7-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(2,6-dichlorophenyl)-2-(4-fluoro-3-methyl-anilino)-8-methyl-pyrido[2,3-d]pyrimidin-7-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H15Cl2FN4O/c1-11-8-13(6-7-17(11)24)26-21-25-10-12-9-14(20(29)28(2)19(12)27-21)18-15(22)4-3-5-16(18)23/h3-10H,1-2H3,(H,25,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
SLCFEJAMCRLYRG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
428.060695

> <PUBCHEM_MOLECULAR_FORMULA>
C21H15Cl2FN4O

> <PUBCHEM_MOLECULAR_WEIGHT>
429.274403

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)NC2=NC=C3C=C(C(=O)N(C3=N2)C)C4=C(C=CC=C4Cl)Cl)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)NC2=NC=C3C=C(C(=O)N(C3=N2)C)C4=C(C=CC=C4Cl)Cl)F

> <PUBCHEM_CACTVS_TPSA>
58.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.060695

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  13  8
11  13  8
11  16  8
14  18  8
14  19  8
18  23  8
19  24  8
20  21  8
20  25  8
21  22  8
22  27  8
23  26  8
24  26  8
25  28  8
27  28  8
5  12  8
5  9  8
6  17  8
6  9  8
8  16  8
8  17  8
9  11  8

$$$$