54671008
  -OEChem-04242404442D

 53 55  0     0  0  0  0  0  0999 V2000
    8.5991    4.1012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5127   -2.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.8988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7036   -3.8933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6818   -4.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -1.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010   -3.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1818   -3.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1763   -3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380   -1.8428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -0.9958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -1.2228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -2.9548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910   -3.8017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0380   -3.5748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -3.3988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -3.3988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    2.6838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    1.9936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.4812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2411   -3.7473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7929   -3.0659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1115   -2.5141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 20  1  0  0  0  0
  2 46  1  0  0  0  0
  3 17  2  0  0  0  0
  4 21  2  0  0  0  0
  5 23  1  0  0  0  0
  5 28  1  0  0  0  0
  6 22  2  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 39  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  2  0  0  0  0
  9 18  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  1  0  0  0  0
 10 43  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  2  0  0  0  0
 12 28  2  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 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 29  1  0  0  0  0
 26 47  1  0  0  0  0
 27 30  2  0  0  0  0
 27 48  1  0  0  0  0
 28 32  1  0  0  0  0
 29 31  2  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 50  1  0  0  0  0
 32 51  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54671008

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
836

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uQAAAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAAABwAAAHwAYCAAADIzBmgwzAIPABkCqAidydAKSAAEqIAAbiID4BMgKYCKAmTWfIAhgngCYiUcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxo-pyrimidin-2-yl]-1-methyl-ethyl]-5-methyl-1,3,4-oxadiazole-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[4-[[(4-fluorophenyl)methylamino]-oxomethyl]-5-hydroxy-1-methyl-6-oxo-2-pyrimidinyl]propan-2-yl]-5-methyl-1,3,4-oxadiazole-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-5-methyl-1,3,4-oxadiazole-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-5-methyl-1,3,4-oxadiazole-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-1-methyl-5-oxidanyl-6-oxidanylidene-pyrimidin-2-yl]propan-2-yl]-5-methyl-1,3,4-oxadiazole-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-[4-[(4-fluorobenzyl)carbamoyl]-5-hydroxy-6-keto-1-methyl-pyrimidin-2-yl]-1-methyl-ethyl]-5-methyl-1,3,4-oxadiazole-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)

> <PUBCHEM_IUPAC_INCHIKEY>
CZFFBEXEKNGXKS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
444.15574595

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21FN6O5

> <PUBCHEM_MOLECULAR_WEIGHT>
444.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN=C(O1)C(=O)NC(C)(C)C2=NC(=C(C(=O)N2C)O)C(=O)NCC3=CC=C(C=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NN=C(O1)C(=O)NC(C)(C)C2=NC(=C(C(=O)N2C)O)C(=O)NCC3=CC=C(C=C3)F

> <PUBCHEM_CACTVS_TPSA>
150

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.15574595

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  12  8
11  23  8
12  28  8
17  20  8
18  20  8
25  26  8
25  27  8
26  29  8
27  30  8
29  31  8
30  31  8
5  23  8
5  28  8
8  14  8
8  17  8
9  14  8
9  18  8

$$$$