PC-Compounds ::= {
{
id {
id cid 66561395
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61
},
element {
s,
s,
f,
f,
f,
f,
f,
f,
o,
o,
o,
o,
o,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 15,
value 1
},
{
aid 17,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
4,
5,
6,
7,
8,
9,
14,
14,
14,
15,
15,
15,
16,
16,
16,
18,
18,
18,
19,
19,
19,
21,
21,
22,
23,
23,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37
},
aid2 {
10,
11,
17,
38,
12,
13,
17,
39,
38,
38,
38,
39,
39,
39,
20,
18,
22,
23,
22,
24,
28,
20,
25,
46,
19,
20,
40,
21,
41,
42,
26,
27,
43,
24,
44,
45,
29,
47,
48,
30,
49,
31,
50,
51,
52,
53,
33,
34,
32,
54,
32,
55,
56,
35,
57,
36,
58,
37,
59,
37,
60,
61
},
order {
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 14,
top 19,
bottom 20,
below 40,
parity clockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61
},
conformers {
{
x {
{ 3135, 10, -3 },
{ 48671, 10, -4 },
{ 1403, 10, -3 },
{ 1769, 10, -3 },
{ 2769, 10, -3 },
{ 65991, 10, -4 },
{ 52331, 10, -4 },
{ 62331, 10, -4 },
{ 3135, 10, -3 },
{ 2635, 10, -3 },
{ 3635, 10, -3 },
{ 43671, 10, -4 },
{ 53671, 10, -4 },
{ 2269, 10, -3 },
{ 1769, 10, -3 },
{ 4001, 10, -3 },
{ 4001, 10, -3 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 1403, 10, -3 },
{ 146, 10, -2 },
{ 3078, 10, -3 },
{ 2769, 10, -3 },
{ 48671, 10, -4 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 11812, 10, -4 },
{ 57331, 10, -4 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 57331, 10, -4 },
{ 65991, 10, -4 },
{ 65991, 10, -4 },
{ 74651, 10, -4 },
{ 74651, 10, -4 },
{ 2269, 10, -3 },
{ 57331, 10, -4 },
{ 28059, 10, -4 },
{ 11909, 10, -4 },
{ 7924, 10, -4 },
{ 8703, 10, -4 },
{ 36677, 10, -4 },
{ 31334, 10, -4 },
{ 4001, 10, -3 },
{ 44685, 10, -4 },
{ 52656, 10, -4 },
{ 28059, 10, -4 },
{ 0, 10, 0 },
{ 16828, 10, -4 },
{ 8168, 10, -4 },
{ 6796, 10, -4 },
{ 28059, 10, -4 },
{ 0, 10, 0 },
{ 1403, 10, -3 },
{ 51962, 10, -4 },
{ 65991, 10, -4 },
{ 65991, 10, -4 },
{ 80021, 10, -4 },
{ 80021, 10, -4 }
},
y {
{ 866, 10, -3 },
{ 866, 10, -3 },
{ 1866, 10, -3 },
{ 5, 10, -1 },
{ 2232, 10, -3 },
{ 1866, 10, -3 },
{ 2232, 10, -3 },
{ 5, 10, -1 },
{ 6852, 10, -3 },
{ 0, 10, 0 },
{ 1732, 10, -3 },
{ 1732, 10, -3 },
{ 0, 10, 0 },
{ 9352, 10, -3 },
{ 108909, 10, -4 },
{ 8352, 10, -3 },
{ 366, 10, -3 },
{ 8352, 10, -3 },
{ 7852, 10, -3 },
{ 7852, 10, -3 },
{ 6852, 10, -3 },
{ 99398, 10, -4 },
{ 99398, 10, -4 },
{ 108909, 10, -4 },
{ 7852, 10, -3 },
{ 6352, 10, -3 },
{ 6352, 10, -3 },
{ 116999, 10, -4 },
{ 8352, 10, -3 },
{ 5352, 10, -3 },
{ 5352, 10, -3 },
{ 4852, 10, -3 },
{ 9352, 10, -3 },
{ 7852, 10, -3 },
{ 9852, 10, -3 },
{ 8352, 10, -3 },
{ 9352, 10, -3 },
{ 1366, 10, -3 },
{ 1366, 10, -3 },
{ 8662, 10, -3 },
{ 84347, 10, -4 },
{ 77444, 10, -4 },
{ 97482, 10, -4 },
{ 97482, 10, -4 },
{ 113925, 10, -4 },
{ 8972, 10, -3 },
{ 73771, 10, -4 },
{ 73771, 10, -4 },
{ 6662, 10, -3 },
{ 6662, 10, -3 },
{ 120643, 10, -4 },
{ 122015, 10, -4 },
{ 113355, 10, -4 },
{ 5042, 10, -3 },
{ 5042, 10, -3 },
{ 4232, 10, -3 },
{ 9662, 10, -3 },
{ 7232, 10, -3 },
{ 104721, 10, -4 },
{ 8042, 10, -3 },
{ 9662, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
14,
15,
15,
18,
21,
21,
23,
26,
27,
29,
29,
30,
31,
33,
34,
35,
36
},
aid2 {
22,
23,
22,
24,
20,
26,
27,
24,
30,
31,
33,
34,
32,
32,
35,
36,
37,
37
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 762, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 12
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 8
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371E07BB9C06000000000000000000000000001600000003060
0000000000000001D000001F04104000000C28C19A143F9097CC1002A8023177747082802D3112
A009C8819834888868328099319420086896028888271888808E00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-N-benzyl-2-(3-methylimidazol-3-ium-1-yl)-3-phenyl-pro
panamide;bis(trifluoromethylsulfonyl)azanide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "bis(trifluoromethylsulfonyl)azanide;(2S)-2-(3-methyl-1-imi
dazol-3-iumyl)-3-phenyl-N-(phenylmethyl)propanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-N-benzyl-2-(3-methylimidazol-3-ium-1-yl
)-3-phenylpropanamide;bis(trifluoromethylsulfonyl)azanide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-N-benzyl-2-(3-methylimidazol-3-ium-1-yl)-3-phenylprop
anamide;bis(trifluoromethylsulfonyl)azanide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "bis(trifluoromethylsulfonyl)azanide;(2S)-2-(3-methylimidaz
ol-3-ium-1-yl)-3-phenyl-N-(phenylmethyl)propanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-N-benzyl-2-(3-methylimidazol-3-ium-1-yl)-3-phenyl-pro
pionamide;ditriflylazanide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H21N3O.C2F6NO4S2/c1-22-12-13-23(16-22)19(14-17
-8-4-2-5-9-17)20(24)21-15-18-10-6-3-7-11-18;3-1(4,5)14(10,11)9-15(12,13)2(6,7)
8/h2-13,16,19H,14-15H2,1H3;/q;-1/p+1/t19-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ALUINMBDHIAODW-FYZYNONXSA-O"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "600.09358113"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H22F6N4O5S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "600.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[N+]1=CN(C=C1)C(CC2=CC=CC=C2)C(=O)NCC3=CC=CC=C3.C(F)(F)(F
)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[N+]1=CN(C=C1)[C@@H](CC2=CC=CC=C2)C(=O)NCC3=CC=CC=C3.C(F)
(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 124, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "600.09358113"
}
},
count {
heavy-atom 39,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}