PC-Compounds ::= {
{
id {
id cid 60201110
},
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
},
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,
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,
20,
21,
21,
22,
23,
23,
23,
24,
24,
24,
25
},
aid2 {
10,
11,
17,
26,
12,
13,
17,
27,
26,
26,
26,
27,
27,
27,
25,
18,
20,
21,
20,
22,
23,
19,
24,
25,
19,
28,
29,
30,
31,
32,
22,
33,
34,
35,
36,
37,
38,
39,
40,
41
},
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,
single,
single,
single,
single,
single,
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
},
conformers {
{
x {
{ 34641, 10, -4 },
{ 1732, 10, -3 },
{ 51962, 10, -4 },
{ 38301, 10, -4 },
{ 48301, 10, -4 },
{ 0, 10, 0 },
{ 366, 10, -3 },
{ 1366, 10, -3 },
{ 12058, 10, -4 },
{ 29641, 10, -4 },
{ 39641, 10, -4 },
{ 1232, 10, -3 },
{ 2232, 10, -3 },
{ 29379, 10, -4 },
{ 34379, 10, -4 },
{ 20719, 10, -4 },
{ 25981, 10, -4 },
{ 29379, 10, -4 },
{ 20719, 10, -4 },
{ 37469, 10, -4 },
{ 21289, 10, -4 },
{ 24379, 10, -4 },
{ 40257, 10, -4 },
{ 29379, 10, -4 },
{ 12058, 10, -4 },
{ 43301, 10, -4 },
{ 866, 10, -3 },
{ 31499, 10, -4 },
{ 35485, 10, -4 },
{ 18598, 10, -4 },
{ 14613, 10, -4 },
{ 43366, 10, -4 },
{ 15392, 10, -4 },
{ 20734, 10, -4 },
{ 45273, 10, -4 },
{ 43901, 10, -4 },
{ 35241, 10, -4 },
{ 26279, 10, -4 },
{ 34748, 10, -4 },
{ 32479, 10, -4 },
{ 6689, 10, -4 }
},
y {
{ 866, 10, -3 },
{ 866, 10, -3 },
{ 1866, 10, -3 },
{ 2232, 10, -3 },
{ 5, 10, -1 },
{ 1866, 10, -3 },
{ 5, 10, -1 },
{ 2232, 10, -3 },
{ 4232, 10, -3 },
{ 1732, 10, -3 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 1732, 10, -3 },
{ 8232, 10, -3 },
{ 97709, 10, -4 },
{ 5732, 10, -3 },
{ 366, 10, -3 },
{ 7232, 10, -3 },
{ 6732, 10, -3 },
{ 88198, 10, -4 },
{ 88198, 10, -4 },
{ 97709, 10, -4 },
{ 105799, 10, -4 },
{ 5232, 10, -3 },
{ 5232, 10, -3 },
{ 1366, 10, -3 },
{ 1366, 10, -3 },
{ 66494, 10, -4 },
{ 73397, 10, -4 },
{ 73147, 10, -4 },
{ 66244, 10, -4 },
{ 86282, 10, -4 },
{ 86282, 10, -4 },
{ 102725, 10, -4 },
{ 102155, 10, -4 },
{ 110815, 10, -4 },
{ 109443, 10, -4 },
{ 46951, 10, -4 },
{ 4922, 10, -3 },
{ 5769, 10, -3 },
{ 5542, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
14,
15,
15,
21
},
aid2 {
20,
21,
20,
22,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 525, 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 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 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 5
},
{
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 '00000371C073B9C06000000000000000000000000001600000000000
00000000000000018000001F04004000000000C102162F90170C1002A8001027F47000802D1112
A00940001830008048000008001000000806028000200000000000000000000000000000000000
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-methyl-N-[2-(3-methy
limidazol-3-ium-1-yl)ethyl]formamide"
},
{
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-methyl-N-[2-(3-methy
l-1-imidazol-3-iumyl)ethyl]formamide"
},
{
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-methyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]formamide"
},
{
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-methyl-N-[2-(3-methy
limidazol-3-ium-1-yl)ethyl]formamide"
},
{
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-methyl-N-[2-(3-methy
limidazol-3-ium-1-yl)ethyl]methanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "ditriflylazanide;N-methyl-N-[2-(3-methylimidazol-3-ium-1-y
l)ethyl]formamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C8H14N3O.C2F6NO4S2/c1-9-3-5-11(7-9)6-4-10(2)8-12;
3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3,5,7-8H,4,6H2,1-2H3;/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 "XGOCIPAFBNAVCD-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 "448.03098088"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C10H14F6N4O5S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "448.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[N+]1=CN(C=C1)CCN(C)C=O.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 "C[N+]1=CN(C=C1)CCN(C)C=O.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 { 115, 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 "448.03098088"
}
},
count {
heavy-atom 27,
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
}
}
}