5200879
  -OEChem-05112402412D

 54 56  0     1  0  0  0  0  0999 V2000
   13.6830    1.1171    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9107   -0.0676    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4983    1.8894    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0582    1.4490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7905    0.0861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7690    0.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    0.6241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -3.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333    1.7809    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4118    1.9871    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7654    2.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7225    2.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0761    3.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0546    3.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226    0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0796    1.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -0.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -2.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7260    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -2.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7045    0.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8266    1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2192    1.3978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2185    2.8172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3829    2.0373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2694    2.6456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1050    3.4255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0556    4.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    3.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5810    4.0096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8234    4.2572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7301    1.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540   -0.9460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473   -0.4137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    0.0871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411   -0.4453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1996    0.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9573    0.1295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -3.6819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -2.9079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7479   -2.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.6679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.0979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 17  1  0  0  0  0
  5 24  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 41  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 48  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 29  2  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 30  2  0  0  0  0
 27 53  1  0  0  0  0
 29 30  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5200879

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
616

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7McAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB8AAAHwAQAAAADQjhnh4yyPLJlACoAyXyXACCgCAhAiAImaE4ZJgIIPLAkZGGIAhklgDIyAe/yOCOgAAAAAACAAAAAAAAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2,2-trifluoroethyl 2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohexanecarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethylamino]-oxomethyl]-1-cyclohexanecarboxylic acid 2,2,2-trifluoroethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,2,2-trifluoroethyl 2-[2-(5-fluoro-2-methyl-1<I>H</I>-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
2,2,2-trifluoroethyl 2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2,2-tris(fluoranyl)ethyl 2-[2-(5-fluoranyl-2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohexanecarboxylic acid 2,2,2-trifluoroethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24F4N2O3/c1-12-14(17-10-13(22)6-7-18(17)27-12)8-9-26-19(28)15-4-2-3-5-16(15)20(29)30-11-21(23,24)25/h6-7,10,15-16,27H,2-5,8-9,11H2,1H3,(H,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
HQXIZVJDSDFGJE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
428.17230528

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24F4N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
428.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=C(N1)C=CC(=C2)F)CCNC(=O)C3CCCCC3C(=O)OCC(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=C(N1)C=CC(=C2)F)CCNC(=O)C3CCCCC3C(=O)OCC(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
71.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.17230528

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
10  16  3
11  17  3
20  21  8
20  22  8
21  23  8
21  25  8
23  27  8
25  29  8
27  30  8
29  30  8
9  22  8
9  23  8

$$$$