PC-Compounds ::= {
{
id {
id cid 66561541
},
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,
62,
63,
64,
65,
66,
67,
68,
69,
70
},
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,
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,
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,
22,
22,
23,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
36,
37,
38,
38,
39,
39,
40
},
aid2 {
10,
11,
17,
41,
12,
13,
17,
42,
41,
41,
41,
42,
42,
42,
20,
18,
21,
22,
21,
24,
25,
20,
26,
51,
19,
20,
43,
23,
44,
45,
46,
24,
47,
29,
30,
48,
28,
49,
50,
27,
52,
53,
31,
54,
55,
34,
35,
32,
56,
33,
57,
36,
58,
59,
37,
60,
37,
61,
38,
62,
39,
63,
64,
65,
66,
67,
40,
68,
40,
69,
70
},
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,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 14,
top 19,
bottom 20,
below 43,
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,
62,
63,
64,
65,
66,
67,
68,
69,
70
},
conformers {
{
x {
{ 117341, 10, -4 },
{ 134662, 10, -4 },
{ 100021, 10, -4 },
{ 103681, 10, -4 },
{ 113681, 10, -4 },
{ 151982, 10, -4 },
{ 138322, 10, -4 },
{ 148322, 10, -4 },
{ 3135, 10, -3 },
{ 112341, 10, -4 },
{ 122341, 10, -4 },
{ 129662, 10, -4 },
{ 139662, 10, -4 },
{ 2269, 10, -3 },
{ 1769, 10, -3 },
{ 4001, 10, -3 },
{ 126002, 10, -4 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 146, 10, -2 },
{ 3078, 10, -3 },
{ 1403, 10, -3 },
{ 2769, 10, -3 },
{ 11812, 10, -4 },
{ 48671, 10, -4 },
{ 57331, 10, -4 },
{ 15879, 10, -4 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 65991, 10, -4 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 10002, 10, -4 },
{ 25825, 10, -4 },
{ 74651, 10, -4 },
{ 1403, 10, -3 },
{ 14069, 10, -4 },
{ 29892, 10, -4 },
{ 24014, 10, -4 },
{ 108681, 10, -4 },
{ 143322, 10, -4 },
{ 28059, 10, -4 },
{ 11909, 10, -4 },
{ 7924, 10, -4 },
{ 8703, 10, -4 },
{ 36677, 10, -4 },
{ 31334, 10, -4 },
{ 6672, 10, -4 },
{ 7505, 10, -4 },
{ 4001, 10, -3 },
{ 44685, 10, -4 },
{ 52656, 10, -4 },
{ 61316, 10, -4 },
{ 53346, 10, -4 },
{ 28059, 10, -4 },
{ 0, 10, 0 },
{ 62006, 10, -4 },
{ 69976, 10, -4 },
{ 28059, 10, -4 },
{ 0, 10, 0 },
{ 3835, 10, -4 },
{ 29469, 10, -4 },
{ 77751, 10, -4 },
{ 80021, 10, -4 },
{ 71551, 10, -4 },
{ 1403, 10, -3 },
{ 10425, 10, -4 },
{ 36058, 10, -4 },
{ 26536, 10, -4 }
},
y {
{ 51374, 10, -4 },
{ 51374, 10, -4 },
{ 61374, 10, -4 },
{ 47714, 10, -4 },
{ 65035, 10, -4 },
{ 61374, 10, -4 },
{ 65035, 10, -4 },
{ 47714, 10, -4 },
{ 262, 10, -2 },
{ 42714, 10, -4 },
{ 60035, 10, -4 },
{ 60035, 10, -4 },
{ 42714, 10, -4 },
{ 512, 10, -2 },
{ 66588, 10, -4 },
{ 412, 10, -2 },
{ 46374, 10, -4 },
{ 412, 10, -2 },
{ 362, 10, -2 },
{ 362, 10, -2 },
{ 57078, 10, -4 },
{ 57078, 10, -4 },
{ 262, 10, -2 },
{ 66588, 10, -4 },
{ 74679, 10, -4 },
{ 362, 10, -2 },
{ 412, 10, -2 },
{ 83814, 10, -4 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 362, 10, -2 },
{ 112, 10, -2 },
{ 112, 10, -2 },
{ 91904, 10, -4 },
{ 84859, 10, -4 },
{ 412, 10, -2 },
{ 62, 10, -2 },
{ 10104, 10, -3 },
{ 93995, 10, -4 },
{ 102085, 10, -4 },
{ 56374, 10, -4 },
{ 56374, 10, -4 },
{ 443, 10, -2 },
{ 42026, 10, -4 },
{ 35123, 10, -4 },
{ 55162, 10, -4 },
{ 55162, 10, -4 },
{ 71604, 10, -4 },
{ 78146, 10, -4 },
{ 70219, 10, -4 },
{ 474, 10, -2 },
{ 3145, 10, -3 },
{ 3145, 10, -3 },
{ 4595, 10, -3 },
{ 4595, 10, -3 },
{ 243, 10, -2 },
{ 243, 10, -2 },
{ 3145, 10, -3 },
{ 3145, 10, -3 },
{ 81, 10, -2 },
{ 81, 10, -2 },
{ 91256, 10, -4 },
{ 79843, 10, -4 },
{ 35831, 10, -4 },
{ 443, 10, -2 },
{ 46569, 10, -4 },
{ 0, 10, 0 },
{ 106056, 10, -4 },
{ 94643, 10, -4 },
{ 107749, 10, -4 }
},
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,
22,
23,
23,
28,
28,
29,
30,
32,
33,
34,
35,
38,
39
},
aid2 {
21,
22,
21,
24,
20,
24,
29,
30,
34,
35,
32,
33,
37,
37,
38,
39,
40,
40
}
}
}
}
}
},
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 { 803, 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 11
},
{
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)-2-(3-benzylimidazol-3-ium-1-yl)-N-butyl-3-phenyl-prop
anamide;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)-N-butyl-3-phenyl-
2-[3-(phenylmethyl)-1-imidazol-3-iumyl]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)-2-(3-benzylimidazol-3-ium-1-yl)-N-butyl
-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)-2-(3-benzylimidazol-3-ium-1-yl)-N-butyl-3-phenylpropa
namide;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)-N-butyl-3-phenyl-
2-[3-(phenylmethyl)imidazol-3-ium-1-yl]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)-2-(3-benzylimidazol-3-ium-1-yl)-N-butyl-3-phenyl-prop
ionamide;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/C23H27N3O.C2F6NO4S2/c1-2-3-14-24-23(27)22(17-20-1
0-6-4-7-11-20)26-16-15-25(19-26)18-21-12-8-5-9-13-21;3-1(4,5)14(10,11)9-15(12,
13)2(6,7)8/h4-13,15-16,19,22H,2-3,14,17-18H2,1H3;/q;-1/p+1/t22-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WCERIBVKNDGCLC-FTBISJDPSA-O"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "642.14053133"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H28F6N4O5S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "642.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCNC(=O)C(CC1=CC=CC=C1)N2C=C[N+](=C2)CC3=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 "CCCCNC(=O)[C@H](CC1=CC=CC=C1)N2C=C[N+](=C2)CC3=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 "642.14053133"
}
},
count {
heavy-atom 42,
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
}
}
}