24816809
  -OEChem-05082423132D

 56 58  0     0  0  0  0  0  0999 V2000
    8.0622   -2.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    5.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    5.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 22  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 26  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 53  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  2  0  0  0  0
 18 43  1  0  0  0  0
 19 20  2  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 54  1  0  0  0  0
 31 32  1  0  0  0  0
 31 55  1  0  0  0  0
 32 56  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
24816809

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
661

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uYAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHwAUAAAADAjBmAwywIPQQACJAiVSUwCCAAAlAgAoiAGIdMoIYDLAlbGUIQhgloDIyYcciQCeCAAAQAAAACAQAACAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(2,6-difluoroanilino)-2-oxo-ethyl]-N-ethyl-3-nitro-4-(1-piperidyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-3-nitro-4-(1-piperidinyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(2,6-difluoroanilino)-2-oxoethyl]-<I>N</I>-ethyl-3-nitro-4-piperidin-1-ylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-3-nitro-4-piperidin-1-ylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[[2,6-bis(fluoranyl)phenyl]amino]-2-oxidanylidene-ethyl]-N-ethyl-3-nitro-4-piperidin-1-yl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(2,6-difluoroanilino)-2-keto-ethyl]-N-ethyl-3-nitro-4-piperidino-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24F2N4O4/c1-2-26(14-20(29)25-21-16(23)7-6-8-17(21)24)22(30)15-9-10-18(19(13-15)28(31)32)27-11-4-3-5-12-27/h6-10,13H,2-5,11-12,14H2,1H3,(H,25,29)

> <PUBCHEM_IUPAC_INCHIKEY>
ATRXRQKHBOXOKC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
446.17656158

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24F2N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
446.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC(=O)NC1=C(C=CC=C1F)F)C(=O)C2=CC(=C(C=C2)N3CCCCC3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC(=O)NC1=C(C=CC=C1F)F)C(=O)C2=CC(=C(C=C2)N3CCCCC3)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
98.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.17656158

> <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>
16  17  8
16  18  8
17  19  8
18  21  8
19  20  8
20  21  8
27  28  8
27  29  8
28  30  8
29  31  8
30  32  8
31  32  8

$$$$