60187836
  -OEChem-05052420232D

 48 50  0     1  0  0  0  0  0999 V2000
    5.7040    3.9607    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3379    4.3268    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719    2.9607    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2147   -3.3268    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2147   -4.3268    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2147   -2.3268    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3395    0.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2147   -3.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3379    0.8627    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7657   -1.3924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7147   -2.4607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0745   -0.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4735   -0.6288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8157   -1.0859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2147   -1.5947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0413   -0.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947   -1.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8379    1.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3395   -0.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7147   -2.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5381   -2.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3379    2.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225   -1.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054   -3.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8379    3.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2147   -3.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2147   -3.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945    0.7011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9654   -1.0062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5957   -1.9069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   -2.0697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0362    0.1889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270   -0.3473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3630    2.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3630    1.3302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5516   -0.7114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9501   -0.0211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560   -3.3324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8129    2.1962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8129    2.9932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0247   -1.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645   -4.0741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8764    1.1812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836   -3.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6320   -3.5388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3223   -3.9373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 29  1  0  0  0  0
  5 29  1  0  0  0  0
  6 29  1  0  0  0  0
  7 20  1  0  0  0  0
  7 45  1  0  0  0  0
  8 21  2  0  0  0  0
  9 24  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 24  1  0  0  0  0
 12 21  1  0  0  0  0
 12 28  1  0  0  0  0
 12 43  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  6  0  0  0
 14 16  1  0  0  0  0
 14 20  1  1  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  1  0  0  0
 16 21  1  6  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
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 19 23  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 22 25  1  0  0  0  0
 22 40  1  0  0  0  0
 23 27  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 44  1  0  0  0  0
 26 46  1  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60187836

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
733

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7McAAAAAAAAAAAAAAAAAAAWAAAAAsQAAABYAAAACAAAAAHwAQCAAADSjhgBYAAAPAAgCIACVSUACAAAAgAgAICIEIAEgIUBoAwQAUQAAGlgCIgYO+EQIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-(2,2,2-trifluoroethyl)-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-(2,2,2-trifluoroethyl)-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,9<I>S</I>,10<I>S</I>,11<I>S</I>)-10-(hydroxymethyl)-6-oxo-<I>N</I>-(2,2,2-trifluoroethyl)-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.0<SUP>2,7</SUP>]dodeca-2,4-diene-11-carboxamide

> <PUBCHEM_IUPAC_NAME>
(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-(2,2,2-trifluoroethyl)-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxidanylidene-N-[2,2,2-tris(fluoranyl)ethyl]-12-[3,3,3-tris(fluoranyl)propyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,9S,10S,11S)-6-keto-10-methylol-N-(2,2,2-trifluoroethyl)-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19F6N3O3/c18-16(19,20)4-5-25-11-6-26-10(2-1-3-12(26)28)14(25)13(9(11)7-27)15(29)24-8-17(21,22)23/h1-3,9,11,13-14,27H,4-8H2,(H,24,29)/t9-,11-,13+,14+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LNIFNTVPABEUDA-RCCPXBDUSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
427.13306045

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19F6N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
427.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C(C(C(N2CCC(F)(F)F)C3=CC=CC(=O)N31)C(=O)NCC(F)(F)F)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]2[C@H]([C@@H]([C@@H](N2CCC(F)(F)F)C3=CC=CC(=O)N31)C(=O)NCC(F)(F)F)CO

> <PUBCHEM_CACTVS_TPSA>
72.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
427.13306045

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  18  8
11  24  8
13  30  6
14  20  5
15  32  5
16  21  6
18  22  8
22  25  8
24  26  8
25  26  8

$$$$