66561466
  -OEChem-05082413012D

 71 73  0     1  0  0  0  0  0999 V2000
   11.7341    5.1374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662    5.1374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    6.1374    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681    4.7714    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3681    6.5035    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982    6.1374    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8322    6.5035    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8322    4.7714    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2341    4.2714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2341    6.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9662    6.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9662    4.2714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    6.6588    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0010    4.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    4.6374    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.2690    4.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4030    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600    5.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0780    5.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    6.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812    7.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879    8.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0002    9.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825    8.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069   10.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892    9.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014   10.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    5.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322    5.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    4.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    4.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    3.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703    5.5162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677    5.5162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1334    7.1604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672    7.8146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505    7.0219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    3.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    3.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3835    9.1256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469    7.9843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425   10.6056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6058    9.4643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   10.7749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    6.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  1 11  2  0  0  0  0
  1 17  1  0  0  0  0
  1 44  1  0  0  0  0
  2 12  2  0  0  0  0
  2 13  2  0  0  0  0
  2 17  1  0  0  0  0
  2 45  1  0  0  0  0
  3 44  1  0  0  0  0
  4 44  1  0  0  0  0
  5 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 45  1  0  0  0  0
  8 45  1  0  0  0  0
  9 21  2  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 14 22  1  0  0  0  0
 15 20  2  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 21  1  0  0  0  0
 16 29  1  0  0  0  0
 16 54  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  6  0  0  0
 18 46  1  0  0  0  0
 19 23  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 22 24  2  0  0  0  0
 22 50  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 33  2  0  0  0  0
 26 34  1  0  0  0  0
 27 31  1  0  0  0  0
 27 55  1  0  0  0  0
 28 32  2  0  0  0  0
 28 56  1  0  0  0  0
 29 30  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 38  2  0  0  0  0
 30 39  1  0  0  0  0
 31 35  2  0  0  0  0
 31 59  1  0  0  0  0
 32 35  1  0  0  0  0
 32 60  1  0  0  0  0
 33 36  1  0  0  0  0
 33 61  1  0  0  0  0
 34 37  2  0  0  0  0
 34 62  1  0  0  0  0
 35 63  1  0  0  0  0
 36 40  2  0  0  0  0
 36 64  1  0  0  0  0
 37 40  1  0  0  0  0
 37 65  1  0  0  0  0
 38 41  1  0  0  0  0
 38 66  1  0  0  0  0
 39 42  2  0  0  0  0
 39 67  1  0  0  0  0
 40 68  1  0  0  0  0
 41 43  2  0  0  0  0
 41 69  1  0  0  0  0
 42 43  1  0  0  0  0
 42 70  1  0  0  0  0
 43 71  1  0  0  0  0
M  CHG  2  15   1  17  -1
M  END
> <PUBCHEM_COMPOUND_CID>
66561466

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
880

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7ucBgAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAAB1AAAHwQQQAAADCjBmhQ9kJfMEAKoAjF3dHCCgC0xEqAJyIGYNIiIaDKAmTGUIAholgKIiCcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-N-benzyl-2-(3-benzylimidazol-3-ium-1-yl)-3-phenyl-propanamide;bis(trifluoromethylsulfonyl)azanide

> <PUBCHEM_IUPAC_CAS_NAME>
bis(trifluoromethylsulfonyl)azanide;(2S)-3-phenyl-N-(phenylmethyl)-2-[3-(phenylmethyl)-1-imidazol-3-iumyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-<I>N</I>-benzyl-2-(3-benzylimidazol-3-ium-1-yl)-3-phenylpropanamide;bis(trifluoromethylsulfonyl)azanide

> <PUBCHEM_IUPAC_NAME>
(2S)-N-benzyl-2-(3-benzylimidazol-3-ium-1-yl)-3-phenylpropanamide;bis(trifluoromethylsulfonyl)azanide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
bis(trifluoromethylsulfonyl)azanide;(2S)-3-phenyl-N-(phenylmethyl)-2-[3-(phenylmethyl)imidazol-3-ium-1-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-N-benzyl-2-(3-benzylimidazol-3-ium-1-yl)-3-phenyl-propionamide;ditriflylazanide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H25N3O.C2F6NO4S2/c30-26(27-19-23-12-6-2-7-13-23)25(18-22-10-4-1-5-11-22)29-17-16-28(21-29)20-24-14-8-3-9-15-24;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1-17,21,25H,18-20H2;/q;-1/p+1/t25-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZDKPBHKVFZQVRI-UQIIZPHYSA-O

> <PUBCHEM_EXACT_MASS>
676.12488126

> <PUBCHEM_MOLECULAR_FORMULA>
C28H26F6N4O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
676.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC(C(=O)NCC2=CC=CC=C2)N3C=C[N+](=C3)CC4=CC=CC=C4.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C[C@@H](C(=O)NCC2=CC=CC=C2)N3C=C[N+](=C3)CC4=CC=CC=C4.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
676.12488126

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  20  8
14  22  8
15  20  8
15  24  8
18  21  6
22  24  8
23  27  8
23  28  8
26  33  8
26  34  8
27  31  8
28  32  8
30  38  8
30  39  8
31  35  8
32  35  8
33  36  8
34  37  8
36  40  8
37  40  8
38  41  8
39  42  8
41  43  8
42  43  8

$$$$