69993369
  -OEChem-05132417262D

 72 73  0     1  0  0  0  0  0999 V2000
    8.5841    4.2990    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5841    5.2990    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841    4.2990    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -3.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520   -1.7010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -1.7010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200   -3.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -1.8349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520    0.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -2.7010    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1200   -3.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200   -2.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -4.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9861   -4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -3.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -2.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860   -1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200   -4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200   -4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6200   -5.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6200   -3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200   -5.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200   -3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1200   -4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7181    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1200   -4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7181    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5841    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6200   -5.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5841    3.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4501    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4501    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5841    4.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7026   -2.4889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123   -2.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -4.7010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -5.3210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400   -4.7010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6761   -4.7378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5230   -4.5108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2960   -3.6639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -3.0810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.7010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -4.3210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5831   -1.3910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374   -3.7790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7277   -4.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300   -3.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300   -1.2980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5374   -4.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2277   -5.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7740    0.3816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754   -0.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3890   -0.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3100   -5.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3100   -3.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9300   -5.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9300   -3.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7026   -4.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0123   -3.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1811    3.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0831   -5.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9300   -5.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1569   -4.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5841    0.6790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9871    1.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9871    3.1090    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 17  2  0  0  0  0
  5 19  2  0  0  0  0
  6 25  2  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 49  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 52  1  0  0  0  0
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  9 53  1  0  0  0  0
  9 54  1  0  0  0  0
 10 21  1  0  0  0  0
 10 25  1  0  0  0  0
 10 59  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
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 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
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 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 60  1  0  0  0  0
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 25 29  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 31 34  1  0  0  0  0
 31 66  1  0  0  0  0
 32 35  2  0  0  0  0
 32 70  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  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>
69993369

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
776

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sYAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwAQAAAADojBmBQyAILAAACIAiFSEACCAAAkAAAIiIGIBMgIYDKA1TGUIQhglgCIiYcciMCPwAACAAAAAACAAAQAAAAAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
SRFRHXVZYBQMBG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
520.26612548

> <PUBCHEM_MOLECULAR_FORMULA>
C27H35F3N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
520.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=C(C=C1)CNCCC(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)CNCCC(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>
520.26612548

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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
22  23  8
22  24  8
23  26  8
24  27  8
26  28  8
27  28  8
29  31  8
29  32  8
31  34  8
32  35  8
34  36  8
35  36  8

$$$$