164349
  -OEChem-05231319472D

 40 41  0     0  0  0  0  0  0999 V2000
    6.3301   -3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    4.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    4.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -5.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  1  0  0  0  0
  5 28  1  0  0  0  0
  6 27  1  0  0  0  0
  7 21  1  0  0  0  0
  7 26  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  2  0  0  0  0
 10 26  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 18  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  2  0  0  0  0
 14 23  1  0  0  0  0
 16 17  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 24  2  0  0  0  0
 19 26  1  0  0  0  0
 20 25  2  0  0  0  0
 20 31  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 24 25  1  0  0  0  0
 25 36  1  0  0  0  0
 27 37  1  0  0  0  0
 27 38  1  0  0  0  0
 28 39  1  0  0  0  0
 28 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
164349

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
668

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OcAEAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHwIAAAAADB6hmDYzyIMABACIAiXSWACCAAAlBwAIiAEIbsiIJjLBt5mGMQhsxyPI7ee8yCCOAABAQAABAAAAAICAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-fluoro-1-(fluoromethyl)ethyl] 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1-pyrimidinyl]benzoic acid 1,3-difluoropropan-2-yl ester

> <PUBCHEM_IUPAC_NAME>
1,3-difluoropropan-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-bis(fluoranyl)propan-2-yl 2-chloranyl-5-[3-methyl-2,6-bis(oxidanylidene)-4-(trifluoromethyl)pyrimidin-1-yl]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-5-[2,6-diketo-3-methyl-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid [2-fluoro-1-(fluoromethyl)ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12ClF5N2O4/c1-23-12(16(20,21)22)5-13(25)24(15(23)27)8-2-3-11(17)10(4-8)14(26)28-9(6-18)7-19/h2-5,9H,6-7H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
LZUPVIBHRFYDNW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
426.040576

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12ClF5N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
426.722496

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(=CC(=O)N(C1=O)C2=CC(=C(C=C2)Cl)C(=O)OC(CF)CF)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(=CC(=O)N(C1=O)C2=CC(=C(C=C2)Cl)C(=O)OC(CF)CF)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
66.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.040576

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  15  8
11  16  8
12  14  8
12  15  8
13  18  8
13  20  8
14  17  8
16  17  8
18  19  8
19  24  8
20  25  8
24  25  8

$$$$