1046741
  -OEChem-05102422282D

 46 47  0     0  0  0  0  0  0999 V2000
    6.2633   -1.8425    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222    1.6113    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222    0.6113    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0883    2.1113    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6863   -0.3887    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3203    0.9773    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203   -0.7547    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -2.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1293    3.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1863    1.4773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863   -0.5554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -0.2547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4543    1.4773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543    0.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0883    1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8203    0.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543   -2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543   -2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665   -3.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3203    1.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5421   -3.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -1.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7732   -4.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3203    2.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113    3.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8203    4.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8203    4.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9173    0.0553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1443    2.0142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358   -3.1566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8525   -3.9493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0405   -3.9670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9065   -4.1042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0436   -3.2382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068   -4.7683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0254   -5.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3396   -4.2640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9216    3.3735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4559    5.0177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1847    5.0177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.3040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -2.4833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  1  0  0  0  0
  8 24  1  0  0  0  0
  8 30  1  0  0  0  0
  9 26  1  0  0  0  0
  9 29  1  0  0  0  0
 10 22  2  0  0  0  0
 11 24  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 23  1  0  0  0  0
 21 25  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 26  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 41  1  0  0  0  0
 28 29  2  0  0  0  0
 28 42  1  0  0  0  0
 29 43  1  0  0  0  0
 30 44  1  0  0  0  0
 30 45  1  0  0  0  0
 30 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1046741

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
631

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OcBAAAAAAAAAAAAAAAAAASJAAAAAAAAAAAAAAAAB4AAAHwQQAAAADAyh2BIzjYLABEiMAqnS2AKDCIBlKBkIiBHGTMiOJjrktb+HGajuxRP46eaYFwIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 4-ethyl-5-methyl-2-[[2,2,2-trifluoro-1-(furan-2-carbonylamino)-1-(trifluoromethyl)ethyl]amino]thiophene-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-ethyl-2-[[1,1,1,3,3,3-hexafluoro-2-[[2-furanyl(oxo)methyl]amino]propan-2-yl]amino]-5-methyl-3-thiophenecarboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 4-ethyl-2-[[1,1,1,3,3,3-hexafluoro-2-(furan-2-carbonylamino)propan-2-yl]amino]-5-methylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 4-ethyl-2-[[1,1,1,3,3,3-hexafluoro-2-(furan-2-carbonylamino)propan-2-yl]amino]-5-methylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 4-ethyl-2-[[1,1,1,3,3,3-hexakis(fluoranyl)-2-(furan-2-ylcarbonylamino)propan-2-yl]amino]-5-methyl-thiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-ethyl-5-methyl-2-[[2,2,2-trifluoro-1-(2-furoylamino)-1-(trifluoromethyl)ethyl]amino]thiophene-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16F6N2O4S/c1-4-9-8(2)30-13(11(9)14(27)28-3)25-15(16(18,19)20,17(21,22)23)24-12(26)10-6-5-7-29-10/h5-7,25H,4H2,1-3H3,(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
DCEOCQXIXZDLEN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
458.07349714

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16F6N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
458.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(SC(=C1C(=O)OC)NC(C(F)(F)F)(C(F)(F)F)NC(=O)C2=CC=CO2)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(SC(=C1C(=O)OC)NC(C(F)(F)F)(C(F)(F)F)NC(=O)C2=CC=CO2)C

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
458.07349714

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  15  8
1  20  8
15  19  8
18  19  8
18  20  8
26  27  8
27  28  8
28  29  8
9  26  8
9  29  8

$$$$