PC-Compounds ::= {
{
id {
id cid 66561545
},
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
},
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,
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,
20,
20,
20,
21,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
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,
22,
18,
21,
23,
21,
26,
27,
22,
30,
57,
19,
22,
40,
20,
41,
42,
24,
25,
43,
44,
27,
45,
46,
47,
48,
49,
50,
51,
28,
52,
53,
54,
29,
55,
56,
31,
58,
59,
32,
60,
61,
62,
63,
64,
33,
34,
35,
65,
36,
66,
37,
67,
37,
68,
69
},
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 14,
top 19,
bottom 22,
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,
62,
63,
64,
65,
66,
67,
68,
69
},
conformers {
{
x {
{ 100021, 10, -4 },
{ 117341, 10, -4 },
{ 827, 10, -2 },
{ 8636, 10, -3 },
{ 9636, 10, -3 },
{ 134662, 10, -4 },
{ 121002, 10, -4 },
{ 131002, 10, -4 },
{ 1403, 10, -3 },
{ 95021, 10, -4 },
{ 105021, 10, -4 },
{ 112341, 10, -4 },
{ 122341, 10, -4 },
{ 3135, 10, -3 },
{ 2635, 10, -3 },
{ 2269, 10, -3 },
{ 108681, 10, -4 },
{ 3135, 10, -3 },
{ 4001, 10, -3 },
{ 48671, 10, -4 },
{ 2326, 10, -3 },
{ 2269, 10, -3 },
{ 3944, 10, -3 },
{ 57331, 10, -4 },
{ 48671, 10, -4 },
{ 20472, 10, -4 },
{ 3635, 10, -3 },
{ 2454, 10, -3 },
{ 18662, 10, -4 },
{ 1403, 10, -3 },
{ 22729, 10, -4 },
{ 1403, 10, -3 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 9136, 10, -3 },
{ 126002, 10, -4 },
{ 3135, 10, -3 },
{ 36025, 10, -4 },
{ 43996, 10, -4 },
{ 5404, 10, -3 },
{ 17363, 10, -4 },
{ 45337, 10, -4 },
{ 54231, 10, -4 },
{ 627, 10, -2 },
{ 60431, 10, -4 },
{ 54871, 10, -4 },
{ 48671, 10, -4 },
{ 42471, 10, -4 },
{ 15332, 10, -4 },
{ 16165, 10, -4 },
{ 39994, 10, -4 },
{ 2968, 10, -3 },
{ 28846, 10, -4 },
{ 28059, 10, -4 },
{ 13522, 10, -4 },
{ 14355, 10, -4 },
{ 11909, 10, -4 },
{ 7924, 10, -4 },
{ 28393, 10, -4 },
{ 25251, 10, -4 },
{ 17065, 10, -4 },
{ 28059, 10, -4 },
{ 0, 10, 0 },
{ 28059, 10, -4 },
{ 0, 10, 0 },
{ 1403, 10, -3 }
},
y {
{ 58352, 10, -4 },
{ 58352, 10, -4 },
{ 68352, 10, -4 },
{ 54692, 10, -4 },
{ 72012, 10, -4 },
{ 68352, 10, -4 },
{ 72012, 10, -4 },
{ 54692, 10, -4 },
{ 562, 10, -2 },
{ 49692, 10, -4 },
{ 67012, 10, -4 },
{ 67012, 10, -4 },
{ 49692, 10, -4 },
{ 662, 10, -2 },
{ 81588, 10, -4 },
{ 412, 10, -2 },
{ 53352, 10, -4 },
{ 562, 10, -2 },
{ 512, 10, -2 },
{ 562, 10, -2 },
{ 72078, 10, -4 },
{ 512, 10, -2 },
{ 72078, 10, -4 },
{ 512, 10, -2 },
{ 662, 10, -2 },
{ 89679, 10, -4 },
{ 81588, 10, -4 },
{ 98814, 10, -4 },
{ 106904, 10, -4 },
{ 362, 10, -2 },
{ 11604, 10, -3 },
{ 262, 10, -2 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 112, 10, -2 },
{ 112, 10, -2 },
{ 62, 10, -2 },
{ 63352, 10, -4 },
{ 63352, 10, -4 },
{ 5, 10, 0 },
{ 4645, 10, -3 },
{ 4645, 10, -3 },
{ 593, 10, -2 },
{ 70162, 10, -4 },
{ 70162, 10, -4 },
{ 45831, 10, -4 },
{ 481, 10, -2 },
{ 56569, 10, -4 },
{ 662, 10, -2 },
{ 724, 10, -2 },
{ 662, 10, -2 },
{ 93146, 10, -4 },
{ 85219, 10, -4 },
{ 86604, 10, -4 },
{ 95347, 10, -4 },
{ 103274, 10, -4 },
{ 381, 10, -2 },
{ 110371, 10, -4 },
{ 102444, 10, -4 },
{ 42026, 10, -4 },
{ 35123, 10, -4 },
{ 113518, 10, -4 },
{ 121704, 10, -4 },
{ 118561, 10, -4 },
{ 243, 10, -2 },
{ 243, 10, -2 },
{ 81, 10, -2 },
{ 81, 10, -2 },
{ 0, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
14,
15,
15,
18,
23,
32,
32,
33,
34,
35,
36
},
aid2 {
21,
23,
21,
27,
19,
27,
33,
34,
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 { 74, 10, 1 }
},
{
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 '00000371E07BB9C06000000000000000000000000001600000003000
0000000000000001C000001F04104000000D28C19A143F9097CC1002A8023177747082802D3112
A009C8819834888868328099319420086896028888271880000E00000000000000000000000000
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-butylimidazol-3-ium-1-yl)-4-methyl-pent
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)-2-(3-butyl-1-imid
azol-3-iumyl)-4-methyl-N-(phenylmethyl)pentanamide"
},
{
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-butylimidazol-3-ium-1-yl)
-4-methylpentanamide;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-butylimidazol-3-ium-1-yl)-4-methylpenta
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)-2-(3-butylimidazo
l-3-ium-1-yl)-4-methyl-N-(phenylmethyl)pentanamide"
},
{
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-butylimidazol-3-ium-1-yl)-4-methyl-vale
ramide;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/C20H29N3O.C2F6NO4S2/c1-4-5-11-22-12-13-23(16-22)1
9(14-17(2)3)20(24)21-15-18-9-7-6-8-10-18;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h
6-10,12-13,16-17,19H,4-5,11,14-15H2,1-3H3;/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 "GNCBQJPPDFRPMV-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 "608.15618139"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H30F6N4O5S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "608.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC[N+]1=CN(C=C1)C(CC(C)C)C(=O)NCC2=CC=CC=C2.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 "CCCC[N+]1=CN(C=C1)[C@@H](CC(C)C)C(=O)NCC2=CC=CC=C2.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 "608.15618139"
}
},
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
}
}
}