24980759
  -OEChem-05042401362D

 41 43  0     1  0  0  0  0  0999 V2000
    3.3660    2.7842    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4182    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.0522    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776   -1.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6127   -2.3091    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.4316   -0.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0249   -1.5001    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4182    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686   -2.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468   -2.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413   -1.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4480   -0.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291   -2.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4426   -0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6236   -2.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    2.3932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    2.3932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.5259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.1644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.3105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.0008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.1644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.5259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1079   -2.9912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7990   -3.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0836   -0.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3769   -3.1891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6947   -0.2292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9880   -3.0198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 17  1  0  0  0  0
  4 19  1  0  0  0  0
  5 16  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
24980759

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
529

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OYAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHwAEAAAADQzBmBQwxIMQRECJAqVSUwKCCAAkIgAoiAHObMoOJjKEtb+HOSjkxhGY6YeY3/P+CAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[5-(4-nitrophenyl)-2-furyl]-[3-(trifluoromethyl)-1-piperidyl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[5-(4-nitrophenyl)-2-furanyl]-[3-(trifluoromethyl)-1-piperidinyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[5-(4-nitrophenyl)furan-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone

> <PUBCHEM_IUPAC_NAME>
[5-(4-nitrophenyl)furan-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[5-(4-nitrophenyl)furan-2-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[5-(4-nitrophenyl)-2-furyl]-[3-(trifluoromethyl)piperidino]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15F3N2O4/c18-17(19,20)12-2-1-9-21(10-12)16(23)15-8-7-14(26-15)11-3-5-13(6-4-11)22(24)25/h3-8,12H,1-2,9-10H2

> <PUBCHEM_IUPAC_INCHIKEY>
ODLCCWFKPIUSET-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
368.09839145

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15F3N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
368.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(CN(C1)C(=O)C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-])C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(CN(C1)C(=O)C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-])C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
79.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.09839145

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  15  3
17  18  8
18  20  8
19  20  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
4  17  8
4  19  8

$$$$