11213558
  -OEChem-04262415332D

 57 60  0     0  0  0  0  0  0999 V2000
    9.7922    0.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3301    0.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0621   -1.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    1.7550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -1.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3301   -1.2008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5701   -1.2355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000   -1.2250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3359   -1.2383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0679   -1.2316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961    0.2650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1961    0.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1961   -0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1961    0.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6961    1.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4641    0.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4641   -0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5701    0.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6640   -0.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6640    0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9320   -0.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -0.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -1.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    0.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -0.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000   -0.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0602    0.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243    2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757   -2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1961   -0.3208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8161    0.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1961    0.9192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2330    0.8552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0061    1.7022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1592    1.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3301   -1.8208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5773    1.4538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1283    0.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8023   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6062   -1.8650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    0.5704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3383   -1.8583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0578    1.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    0.7807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.0671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -0.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0323    2.7898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862    2.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164    1.7135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557   -2.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8780   -2.8716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956   -2.2493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  2  0  0  0  0
  4 26  1  0  0  0  0
  4 33  1  0  0  0  0
  5 27  1  0  0  0  0
  5 34  1  0  0  0  0
  6 28  1  0  0  0  0
  6 32  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  7 41  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  2  0  0  0  0
  9 20  1  0  0  0  0
  9 22  1  0  0  0  0
  9 44  1  0  0  0  0
 10 23  1  0  0  0  0
 10 29  1  0  0  0  0
 10 47  1  0  0  0  0
 11 22  2  0  0  0  0
 11 29  1  0  0  0  0
 12 29  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 21  2  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 21 43  1  0  0  0  0
 22 30  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 46  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 30 31  2  0  0  0  0
 31 48  1  0  0  0  0
 32 49  1  0  0  0  0
 32 50  1  0  0  0  0
 32 51  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
 34 55  1  0  0  0  0
 34 56  1  0  0  0  0
 34 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11213558

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
691

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uQAAAAAAAAAAAAAAAAAAAAAAAAA8WLEAAAAAAACx8AAAHwAQAAAADEzBkg4/9pbIFACoADd3dAaCiCkxYqAJ2CF/7JiPL+LE+d+HPCrv1R/a6CewcA8AAEAACgAAQAAAgAAUAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)-4-pyrimidinyl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4<I>H</I>-pyrido[3,2-b][1,4]oxazin-3-one

> <PUBCHEM_IUPAC_NAME>
6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[[5-fluoranyl-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
NHHQJBCNYHBUSI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
470.17139602

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23FN6O5

> <PUBCHEM_MOLECULAR_WEIGHT>
470.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(=O)NC2=C(O1)C=CC(=N2)NC3=NC(=NC=C3F)NC4=CC(=C(C(=C4)OC)OC)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C(=O)NC2=C(O1)C=CC(=N2)NC3=NC(=NC=C3F)NC4=CC(=C(C(=C4)OC)OC)OC)C

> <PUBCHEM_CACTVS_TPSA>
129

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
470.17139602

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
11  22  8
11  29  8
12  29  8
12  31  8
17  18  8
17  19  8
19  21  8
20  21  8
22  30  8
23  24  8
23  25  8
24  27  8
25  26  8
26  28  8
27  28  8
30  31  8
8  18  8
8  20  8

$$$$