PC-Compounds ::= {
{
id {
id cid 66561544
},
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,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80
},
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,
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,
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,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
25,
25,
25,
27,
27,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38
},
aid2 {
10,
11,
17,
39,
12,
13,
17,
40,
39,
39,
39,
40,
40,
40,
26,
18,
24,
27,
21,
24,
28,
26,
33,
66,
19,
26,
41,
29,
30,
42,
21,
22,
43,
44,
45,
46,
23,
47,
48,
25,
49,
50,
51,
31,
52,
53,
28,
54,
55,
56,
57,
58,
59,
60,
61,
32,
62,
63,
34,
64,
65,
35,
67,
68,
37,
69,
70,
36,
71,
72,
38,
73,
74,
75,
76,
77,
78,
79,
80
},
order {
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 14,
top 19,
bottom 26,
below 41,
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,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80
},
conformers {
{
x {
{ 109957, 10, -4 },
{ 92637, 10, -4 },
{ 127278, 10, -4 },
{ 113618, 10, -4 },
{ 123618, 10, -4 },
{ 75316, 10, -4 },
{ 78977, 10, -4 },
{ 88977, 10, -4 },
{ 1486, 10, -3 },
{ 104957, 10, -4 },
{ 114957, 10, -4 },
{ 87637, 10, -4 },
{ 97637, 10, -4 },
{ 32181, 10, -4 },
{ 37181, 10, -4 },
{ 23521, 10, -4 },
{ 101297, 10, -4 },
{ 32181, 10, -4 },
{ 40841, 10, -4 },
{ 38991, 10, -4 },
{ 43059, 10, -4 },
{ 44869, 10, -4 },
{ 40802, 10, -4 },
{ 40271, 10, -4 },
{ 4668, 10, -3 },
{ 23521, 10, -4 },
{ 24091, 10, -4 },
{ 27181, 10, -4 },
{ 40841, 10, -4 },
{ 49501, 10, -4 },
{ 42612, 10, -4 },
{ 4849, 10, -3 },
{ 1486, 10, -3 },
{ 44423, 10, -4 },
{ 1486, 10, -3 },
{ 62, 10, -2 },
{ 50301, 10, -4 },
{ 62, 10, -2 },
{ 118618, 10, -4 },
{ 83977, 10, -4 },
{ 26811, 10, -4 },
{ 4621, 10, -3 },
{ 34684, 10, -4 },
{ 33851, 10, -4 },
{ 47366, 10, -4 },
{ 48199, 10, -4 },
{ 49176, 10, -4 },
{ 50009, 10, -4 },
{ 36495, 10, -4 },
{ 35662, 10, -4 },
{ 46168, 10, -4 },
{ 50986, 10, -4 },
{ 5182, 10, -3 },
{ 18194, 10, -4 },
{ 23536, 10, -4 },
{ 34641, 10, -4 },
{ 40841, 10, -4 },
{ 47041, 10, -4 },
{ 52601, 10, -4 },
{ 54871, 10, -4 },
{ 46401, 10, -4 },
{ 38305, 10, -4 },
{ 37472, 10, -4 },
{ 52797, 10, -4 },
{ 5363, 10, -3 },
{ 2889, 10, -3 },
{ 1274, 10, -3 },
{ 8754, 10, -4 },
{ 40116, 10, -4 },
{ 39283, 10, -4 },
{ 16981, 10, -4 },
{ 20966, 10, -4 },
{ 4079, 10, -4 },
{ 94, 10, -4 },
{ 55316, 10, -4 },
{ 53945, 10, -4 },
{ 45285, 10, -4 },
{ 0, 10, 0 },
{ 62, 10, -2 },
{ 124, 10, -2 }
},
y {
{ 76798, 10, -4 },
{ 76798, 10, -4 },
{ 86798, 10, -4 },
{ 90459, 10, -4 },
{ 73138, 10, -4 },
{ 86798, 10, -4 },
{ 73138, 10, -4 },
{ 90459, 10, -4 },
{ 512, 10, -2 },
{ 85459, 10, -4 },
{ 68138, 10, -4 },
{ 68138, 10, -4 },
{ 85459, 10, -4 },
{ 612, 10, -2 },
{ 76588, 10, -4 },
{ 362, 10, -2 },
{ 71798, 10, -4 },
{ 512, 10, -2 },
{ 462, 10, -2 },
{ 93814, 10, -4 },
{ 84679, 10, -4 },
{ 101904, 10, -4 },
{ 11104, 10, -3 },
{ 67078, 10, -4 },
{ 11913, 10, -3 },
{ 462, 10, -2 },
{ 67078, 10, -4 },
{ 76588, 10, -4 },
{ 362, 10, -2 },
{ 512, 10, -2 },
{ 128265, 10, -4 },
{ 136355, 10, -4 },
{ 312, 10, -2 },
{ 145491, 10, -4 },
{ 212, 10, -2 },
{ 162, 10, -2 },
{ 153581, 10, -4 },
{ 62, 10, -2 },
{ 81798, 10, -4 },
{ 81798, 10, -4 },
{ 543, 10, -2 },
{ 431, 10, -2 },
{ 98274, 10, -4 },
{ 90347, 10, -4 },
{ 80219, 10, -4 },
{ 88146, 10, -4 },
{ 97444, 10, -4 },
{ 105371, 10, -4 },
{ 1155, 10, -2 },
{ 107573, 10, -4 },
{ 65162, 10, -4 },
{ 11467, 10, -3 },
{ 122597, 10, -4 },
{ 65162, 10, -4 },
{ 81604, 10, -4 },
{ 362, 10, -2 },
{ 3, 10, 0 },
{ 362, 10, -2 },
{ 45831, 10, -4 },
{ 543, 10, -2 },
{ 56569, 10, -4 },
{ 132725, 10, -4 },
{ 124798, 10, -4 },
{ 131896, 10, -4 },
{ 139822, 10, -4 },
{ 331, 10, -2 },
{ 37026, 10, -4 },
{ 30123, 10, -4 },
{ 149951, 10, -4 },
{ 142024, 10, -4 },
{ 15374, 10, -4 },
{ 22277, 10, -4 },
{ 22026, 10, -4 },
{ 15123, 10, -4 },
{ 149937, 10, -4 },
{ 158597, 10, -4 },
{ 157225, 10, -4 },
{ 62, 10, -2 },
{ 0, 10, 0 },
{ 62, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic
},
aid1 {
14,
14,
15,
15,
18,
27
},
aid2 {
24,
27,
24,
28,
26,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 72, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 12
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 16
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07BB9C06000000000000000000000000001600000000000
00000000000000018000001F04104000000D28C182142F9017CC1002A8001137747000802D1112
A00940819830008048120088201400000816028000211080800800000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "bis(trifluoromethylsulfonyl)azanide;(2S)-N-butyl-3-methyl-
2-(3-nonylimidazol-3-ium-1-yl)butanamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "bis(trifluoromethylsulfonyl)azanide;(2S)-N-butyl-3-methyl-
2-(3-nonyl-1-imidazol-3-iumyl)butanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "bis(trifluoromethylsulfonyl)azanide;(2S)-N-b
utyl-3-methyl-2-(3-nonylimidazol-3-ium-1-yl)butanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "bis(trifluoromethylsulfonyl)azanide;(2S)-N-butyl-3-methyl-
2-(3-nonylimidazol-3-ium-1-yl)butanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "bis(trifluoromethylsulfonyl)azanide;(2S)-N-butyl-3-methyl-
2-(3-nonylimidazol-3-ium-1-yl)butanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-N-butyl-3-methyl-2-(3-nonylimidazol-3-ium-1-yl)butyra
mide;ditriflylazanide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C21H39N3O.C2F6NO4S2/c1-5-7-9-10-11-12-13-15-23-16
-17-24(18-23)20(19(3)4)21(25)22-14-8-6-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h
16-20H,5-15H2,1-4H3;/q;-1/p+1/t20-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ZDOCVLNKALENJC-BDQAORGHSA-O"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "630.23443171"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H40F6N4O5S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "630.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCC[N+]1=CN(C=C1)C(C(C)C)C(=O)NCCCC.C(F)(F)(F)S(=O)(
=O)[N-]S(=O)(=O)C(F)(F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCC[N+]1=CN(C=C1)[C@@H](C(C)C)C(=O)NCCCC.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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
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 "630.23443171"
}
},
count {
heavy-atom 40,
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
}
}
}