69993091
  -OEChem-05102420522D

 75 76  0     1  0  0  0  0  0999 V2000
    8.5841    5.5981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5841    6.5981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841    5.5981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -1.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520   -0.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    3.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -0.4019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200   -2.2680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -0.5359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520    1.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -1.4019    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1200   -2.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200   -1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -3.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9861   -2.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -2.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200   -3.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200   -3.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6200   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200   -4.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6200   -5.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1200   -4.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200   -5.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7181    3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1200   -6.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7181    4.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5841    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1200   -6.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5841    4.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4501    3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4501    4.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5841    5.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1200   -4.0219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400   -3.4019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5230   -3.2118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2960   -2.3649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -1.7819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.4019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -3.0219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5831   -0.0919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374   -2.4800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7277   -2.8785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300   -1.7310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300    0.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5374   -3.3460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7740    1.6807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754    0.9904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7026   -2.9219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0123   -2.5234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3890    1.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -4.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9300   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3100   -6.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7400   -4.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5374   -6.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2277   -7.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1811    4.4081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5841    1.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1200   -7.2181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7400   -6.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1200   -5.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9871    2.7881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9871    4.4081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  0  0  0  0
  2 38  1  0  0  0  0
  3 38  1  0  0  0  0
  4 17  2  0  0  0  0
  5 19  2  0  0  0  0
  6 26  2  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 50  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 53  1  0  0  0  0
  9 17  1  0  0  0  0
  9 54  1  0  0  0  0
  9 55  1  0  0  0  0
 10 21  1  0  0  0  0
 10 26  1  0  0  0  0
 10 62  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
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 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
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 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
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 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 23  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
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 25 28  2  0  0  0  0
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 30 32  2  0  0  0  0
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 31 34  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
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 32 69  1  0  0  0  0
 33 36  2  0  0  0  0
 33 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 36 74  1  0  0  0  0
 37 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69993091

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
791

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sYAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwAQAAAADojBmBQyAILAAACIAiFSEACCAAAkAAAIiIGIBMgIYDKA1TGUIQhglgCIiYcciMCPwAACAAAAAACAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[[1-carbamoyl-1-[2-[2-(4-ethylphenyl)ethylamino]ethyl]-2,2-dimethyl-propyl]amino]-2-oxo-ethyl]-3-(trifluoromethyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[[3-carbamoyl-1-[2-(4-ethylphenyl)ethylamino]-4,4-dimethylpentan-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-[[3-carbamoyl-1-[2-(4-ethylphenyl)ethylamino]-4,4-dimethylpentan-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

> <PUBCHEM_IUPAC_NAME>
N-[2-[[3-carbamoyl-1-[2-(4-ethylphenyl)ethylamino]-4,4-dimethylpentan-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[[3-aminocarbonyl-1-[2-(4-ethylphenyl)ethylamino]-4,4-dimethyl-pentan-3-yl]amino]-2-oxidanylidene-ethyl]-3-(trifluoromethyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[[1-carbamoyl-1-[2-[2-(4-ethylphenyl)ethylamino]ethyl]-2,2-dimethyl-propyl]amino]-2-keto-ethyl]-3-(trifluoromethyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H37F3N4O3/c1-5-19-9-11-20(12-10-19)13-15-33-16-14-27(25(32)38,26(2,3)4)35-23(36)18-34-24(37)21-7-6-8-22(17-21)28(29,30)31/h6-12,17,33H,5,13-16,18H2,1-4H3,(H2,32,38)(H,34,37)(H,35,36)

> <PUBCHEM_IUPAC_INCHIKEY>
MFTATXXKKCOOCG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
534.28177554

> <PUBCHEM_MOLECULAR_FORMULA>
C28H37F3N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
534.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=C(C=C1)CCNCCC(C(=O)N)(C(C)(C)C)NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=C(C=C1)CCNCCC(C(=O)N)(C(C)(C)C)NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
534.28177554

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
11  13  3
23  24  8
23  25  8
24  27  8
25  28  8
27  29  8
28  29  8
30  32  8
30  33  8
32  35  8
33  36  8
35  37  8
36  37  8

$$$$