4117422
  -OEChem-05181305212D

 55 56  0     0  0  0  0  0  0999 V2000
    2.8660   -6.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 N   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
    5.4641   -2.0000    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
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    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
    2.8660   -3.5000    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
    2.0000   -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
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -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
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.5000    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
    5.4641    4.0000    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
    5.4641    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    6.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    7.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    6.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  2  0  0  0  0
  4 19  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 41  1  0  0  0  0
  7 19  1  0  0  0  0
  7 22  1  0  0  0  0
  7 48  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  1  0  0  0  0
 17 44  1  0  0  0  0
 18 21  2  0  0  0  0
 18 45  1  0  0  0  0
 20 23  2  0  0  0  0
 20 46  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 27  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  2  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4117422

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
541

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwAQAAAADAjBmAwywIPAAACIAiVSUACCAAAlAgAIiIGIZMgIYDLAlbGUIQhglgDIyYcYiACOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-butyl-4-fluoro-N-[2-[[2-(4-methylanilino)-2-oxo-ethyl]amino]-2-oxo-ethyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-butyl-4-fluoro-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide

> <PUBCHEM_IUPAC_NAME>
N-butyl-4-fluoro-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-butyl-4-fluoranyl-N-[2-[[2-[(4-methylphenyl)amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-butyl-4-fluoro-N-[2-keto-2-[[2-keto-2-(p-toluidino)ethyl]amino]ethyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26FN3O3/c1-3-4-13-26(22(29)17-7-9-18(23)10-8-17)15-21(28)24-14-20(27)25-19-11-5-16(2)6-12-19/h5-12H,3-4,13-15H2,1-2H3,(H,24,28)(H,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
ZEEFHVFDGIHDHT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
399.19582

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26FN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
399.458543

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCN(CC(=O)NCC(=O)NC1=CC=C(C=C1)C)C(=O)C2=CC=C(C=C2)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCN(CC(=O)NCC(=O)NC1=CC=C(C=C1)C)C(=O)C2=CC=C(C=C2)F

> <PUBCHEM_CACTVS_TPSA>
78.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.19582

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
15  17  8
15  18  8
17  20  8
18  21  8
20  23  8
21  23  8
22  25  8
22  26  8
24  27  8
24  28  8
25  27  8
26  28  8

$$$$