69993366
  -OEChem-05072421492D

 72 73  0     1  0  0  0  0  0999 V2000
    9.9282    3.9050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.9050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9282    3.9050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -4.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -2.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -4.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -4.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -4.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -4.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -4.1510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -2.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -2.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -3.0390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    2.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    2.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2 37  1  0  0  0  0
  3 37  1  0  0  0  0
  4 19  2  0  0  0  0
  5 21  2  0  0  0  0
  6 30  2  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 50  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  8 54  1  0  0  0  0
  9 19  1  0  0  0  0
  9 57  1  0  0  0  0
  9 58  1  0  0  0  0
 10 24  1  0  0  0  0
 10 30  1  0  0  0  0
 10 65  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 13 17  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
 14 42  1  0  0  0  0
 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
 17 19  1  0  0  0  0
 17 51  1  0  0  0  0
 18 20  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 55  1  0  0  0  0
 23 26  2  0  0  0  0
 23 56  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 27  2  0  0  0  0
 25 61  1  0  0  0  0
 26 27  1  0  0  0  0
 26 62  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 69  1  0  0  0  0
 33 35  2  0  0  0  0
 33 70  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 35 36  1  0  0  0  0
 35 71  1  0  0  0  0
 36 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69993366

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
761

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sYAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwAQAAAADijBmBQyAILAAACIAiFSEACCAAAkAAAIiIGIBMgIYDKA1TGUIQhglgCIiYcciMCPQAACAAAAAACAAAQAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[[1-amino-4-[(4-ethylphenyl)methylamino]-5,5-dimethyl-1-oxohexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-[[1-amino-4-[(4-ethylphenyl)methylamino]-5,5-dimethyl-1-oxohexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

> <PUBCHEM_IUPAC_NAME>
N-[2-[[1-amino-4-[(4-ethylphenyl)methylamino]-5,5-dimethyl-1-oxohexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[[1-azanyl-4-[(4-ethylphenyl)methylamino]-5,5-dimethyl-1-oxidanylidene-hexan-2-yl]amino]-2-oxidanylidene-ethyl]-3-(trifluoromethyl)benzamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H35F3N4O3/c1-5-17-9-11-18(12-10-17)15-32-22(26(2,3)4)14-21(24(31)36)34-23(35)16-33-25(37)19-7-6-8-20(13-19)27(28,29)30/h6-13,21-22,32H,5,14-16H2,1-4H3,(H2,31,36)(H,33,37)(H,34,35)

> <PUBCHEM_IUPAC_INCHIKEY>
RBPICHUFUGUHQK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
520.26612548

> <PUBCHEM_MOLECULAR_FORMULA>
C27H35F3N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
520.6

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

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

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
520.26612548

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
12  13  3
17  13  3
20  22  8
20  23  8
22  25  8
23  26  8
25  27  8
26  27  8
31  32  8
31  33  8
32  34  8
33  35  8
34  36  8
35  36  8

$$$$