PC-Compounds ::= {
{
id {
id cid 25047718
},
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
},
element {
s,
s,
f,
f,
f,
f,
f,
f,
o,
o,
o,
o,
n,
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,
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,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
36
},
aid2 {
9,
10,
17,
37,
11,
12,
17,
38,
37,
37,
37,
38,
38,
38,
18,
20,
21,
19,
22,
23,
24,
26,
35,
25,
26,
36,
24,
39,
40,
25,
41,
42,
27,
28,
43,
29,
30,
44,
31,
32,
45,
33,
34,
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,
36,
76,
77
},
order {
double,
double,
single,
single,
double,
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,
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,
double,
single,
single
}
},
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
},
conformers {
{
x {
{ 119518, 10, -4 },
{ 102198, 10, -4 },
{ 136839, 10, -4 },
{ 123179, 10, -4 },
{ 133179, 10, -4 },
{ 84877, 10, -4 },
{ 88538, 10, -4 },
{ 98538, 10, -4 },
{ 114518, 10, -4 },
{ 124518, 10, -4 },
{ 97198, 10, -4 },
{ 107198, 10, -4 },
{ 2269, 10, -3 },
{ 44038, 10, -4 },
{ 3135, 10, -3 },
{ 3635, 10, -3 },
{ 110858, 10, -4 },
{ 2269, 10, -3 },
{ 38161, 10, -4 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 39971, 10, -4 },
{ 53984, 10, -4 },
{ 3135, 10, -3 },
{ 42228, 10, -4 },
{ 3944, 10, -3 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 3135, 10, -3 },
{ 4001, 10, -3 },
{ 45849, 10, -4 },
{ 30026, 10, -4 },
{ 59862, 10, -4 },
{ 58051, 10, -4 },
{ 2326, 10, -3 },
{ 2635, 10, -3 },
{ 128179, 10, -4 },
{ 93538, 10, -4 },
{ 20569, 10, -4 },
{ 16584, 10, -4 },
{ 33854, 10, -4 },
{ 33021, 10, -4 },
{ 1403, 10, -3 },
{ 25981, 10, -4 },
{ 46137, 10, -4 },
{ 51462, 10, -4 },
{ 33471, 10, -4 },
{ 37456, 10, -4 },
{ 46535, 10, -4 },
{ 47368, 10, -4 },
{ 45337, 10, -4 },
{ 783, 10, -3 },
{ 1403, 10, -3 },
{ 2023, 10, -3 },
{ 8469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 2515, 10, -3 },
{ 3135, 10, -3 },
{ 3755, 10, -3 },
{ 4311, 10, -3 },
{ 4538, 10, -3 },
{ 3691, 10, -3 },
{ 50865, 10, -4 },
{ 49493, 10, -4 },
{ 40833, 10, -4 },
{ 30674, 10, -4 },
{ 2386, 10, -3 },
{ 29378, 10, -4 },
{ 64877, 10, -4 },
{ 63506, 10, -4 },
{ 54846, 10, -4 },
{ 52387, 10, -4 },
{ 60573, 10, -4 },
{ 63715, 10, -4 },
{ 17363, 10, -4 },
{ 22706, 10, -4 }
},
y {
{ 52073, 10, -4 },
{ 52073, 10, -4 },
{ 62073, 10, -4 },
{ 65733, 10, -4 },
{ 48413, 10, -4 },
{ 62073, 10, -4 },
{ 48413, 10, -4 },
{ 65733, 10, -4 },
{ 60733, 10, -4 },
{ 43413, 10, -4 },
{ 43413, 10, -4 },
{ 60733, 10, -4 },
{ 212, 10, -2 },
{ 86904, 10, -4 },
{ 462, 10, -2 },
{ 61588, 10, -4 },
{ 47073, 10, -4 },
{ 312, 10, -2 },
{ 78814, 10, -4 },
{ 162, 10, -2 },
{ 162, 10, -2 },
{ 9604, 10, -3 },
{ 85859, 10, -4 },
{ 362, 10, -2 },
{ 69679, 10, -4 },
{ 52078, 10, -4 },
{ 62, 10, -2 },
{ 212, 10, -2 },
{ 62, 10, -2 },
{ 212, 10, -2 },
{ 10413, 10, -3 },
{ 97085, 10, -4 },
{ 93949, 10, -4 },
{ 76724, 10, -4 },
{ 52078, 10, -4 },
{ 61588, 10, -4 },
{ 57073, 10, -4 },
{ 57073, 10, -4 },
{ 37026, 10, -4 },
{ 30123, 10, -4 },
{ 83274, 10, -4 },
{ 75347, 10, -4 },
{ 224, 10, -2 },
{ 131, 10, -2 },
{ 95392, 10, -4 },
{ 91523, 10, -4 },
{ 30374, 10, -4 },
{ 37277, 10, -4 },
{ 65219, 10, -4 },
{ 73146, 10, -4 },
{ 50162, 10, -4 },
{ 62, 10, -2 },
{ 0, 10, 0 },
{ 62, 10, -2 },
{ 26569, 10, -4 },
{ 243, 10, -2 },
{ 15831, 10, -4 },
{ 62, 10, -2 },
{ 0, 10, 0 },
{ 62, 10, -2 },
{ 15831, 10, -4 },
{ 243, 10, -2 },
{ 26569, 10, -4 },
{ 100486, 10, -4 },
{ 109146, 10, -4 },
{ 107774, 10, -4 },
{ 103251, 10, -4 },
{ 97733, 10, -4 },
{ 90919, 10, -4 },
{ 90305, 10, -4 },
{ 98965, 10, -4 },
{ 97593, 10, -4 },
{ 74202, 10, -4 },
{ 7106, 10, -3 },
{ 79245, 10, -4 },
{ 50162, 10, -4 },
{ 66604, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
15,
16,
16,
35
},
aid2 {
26,
35,
26,
36,
36
}
}
}
}
}
},
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 { 642, 10, 0 }
},
{
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 13
},
{
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 0
},
{
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 12
},
{
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
00000000000000018000001D04004000000828C102142F90170C1002A0001027647000802D1112
A00940001830008048000008001000000800028000200000000000000000000000000000000000
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;N-[2-[3-[2-(diisopropy
lamino)ethyl]imidazol-3-ium-1-yl]ethyl]-N-isopropyl-propan-2-amine"
},
{
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;N-[2-[3-[2-[di(propan-
2-yl)amino]ethyl]-1-imidazol-3-iumyl]ethyl]-N-propan-2-yl-2-propanamine"
},
{
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;N-[2-[3-[2-[di(
propan-2-yl)amino]ethyl]imidazol-3-ium-1-yl]ethyl]-N-propan-2-ylpropan-
2-amine"
},
{
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;N-[2-[3-[2-[di(propan-
2-yl)amino]ethyl]imidazol-3-ium-1-yl]ethyl]-N-propan-2-ylpropan-2-amine"
},
{
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;N-[2-[3-[2-[di(propan-
2-yl)amino]ethyl]imidazol-3-ium-1-yl]ethyl]-N-propan-2-yl-propan-2-amine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[3-[2-(diisopropylamino)ethyl]imidazol-1-ium-1-yl]ethyl-
diisopropyl-amine;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/C19H39N4.C2F6NO4S2/c1-16(2)22(17(3)4)13-11-20-9-1
0-21(15-20)12-14-23(18(5)6)19(7)8;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9-10,15
-19H,11-14H2,1-8H3;/q+1;-1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "MLHSRFMUUHJMLM-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "603.23476606"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H39F6N5O4S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "603.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)N(CCN1C=C[N+](=C1)CCN(C(C)C)C(C)C)C(C)C.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 "CC(C)N(CCN1C=C[N+](=C1)CCN(C(C)C)C(C)C)C(C)C.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 { 101, 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 "603.23476606"
}
},
count {
heavy-atom 38,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}