PC-Compounds ::= {
{
id {
id cid 49840002
},
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
},
element {
s,
p,
f,
f,
f,
o,
o,
o,
n,
n,
n,
n,
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
},
charge {
{
aid 6,
value -1
},
{
aid 12,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
3,
4,
5,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
26,
26,
27,
28,
28,
28
},
aid2 {
6,
7,
8,
29,
9,
10,
11,
29,
29,
29,
13,
14,
15,
16,
25,
26,
25,
27,
28,
17,
18,
30,
19,
20,
31,
21,
22,
32,
23,
24,
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,
27,
59,
60,
61,
62,
63
},
order {
single,
double,
double,
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,
double,
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,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63
},
conformers {
{
x {
{ 2702, 10, -3 },
{ 3135, 10, -3 },
{ 4434, 10, -3 },
{ 4068, 10, -3 },
{ 3068, 10, -3 },
{ 1836, 10, -3 },
{ 2202, 10, -3 },
{ 3202, 10, -3 },
{ 2269, 10, -3 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 3635, 10, -3 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 4001, 10, -3 },
{ 48671, 10, -4 },
{ 1403, 10, -3 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 48671, 10, -4 },
{ 4001, 10, -3 },
{ 57331, 10, -4 },
{ 48671, 10, -4 },
{ 3944, 10, -3 },
{ 2326, 10, -3 },
{ 2635, 10, -3 },
{ 42228, 10, -4 },
{ 3568, 10, -3 },
{ 2889, 10, -3 },
{ 19399, 10, -4 },
{ 3381, 10, -3 },
{ 48671, 10, -4 },
{ 1713, 10, -3 },
{ 866, 10, -3 },
{ 1093, 10, -3 },
{ 2889, 10, -3 },
{ 2269, 10, -3 },
{ 1649, 10, -3 },
{ 8469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 783, 10, -3 },
{ 1403, 10, -3 },
{ 2023, 10, -3 },
{ 51771, 10, -4 },
{ 5404, 10, -3 },
{ 45571, 10, -4 },
{ 4621, 10, -3 },
{ 4001, 10, -3 },
{ 3381, 10, -3 },
{ 60431, 10, -4 },
{ 627, 10, -2 },
{ 54231, 10, -4 },
{ 42471, 10, -4 },
{ 48671, 10, -4 },
{ 54871, 10, -4 },
{ 45337, 10, -4 },
{ 17363, 10, -4 },
{ 22706, 10, -4 },
{ 37212, 10, -4 },
{ 45872, 10, -4 },
{ 47244, 10, -4 }
},
y {
{ 866, 10, -3 },
{ 80815, 10, -4 },
{ 1866, 10, -3 },
{ 5, 10, -1 },
{ 2232, 10, -3 },
{ 366, 10, -3 },
{ 1732, 10, -3 },
{ 0, 10, 0 },
{ 85815, 10, -4 },
{ 85815, 10, -4 },
{ 70815, 10, -4 },
{ 55427, 10, -4 },
{ 95815, 10, -4 },
{ 80815, 10, -4 },
{ 95815, 10, -4 },
{ 80815, 10, -4 },
{ 100815, 10, -4 },
{ 105815, 10, -4 },
{ 85815, 10, -4 },
{ 70815, 10, -4 },
{ 100815, 10, -4 },
{ 105815, 10, -4 },
{ 85815, 10, -4 },
{ 70815, 10, -4 },
{ 64937, 10, -4 },
{ 64937, 10, -4 },
{ 55427, 10, -4 },
{ 47336, 10, -4 },
{ 1366, 10, -3 },
{ 95815, 10, -4 },
{ 77715, 10, -4 },
{ 95815, 10, -4 },
{ 87015, 10, -4 },
{ 106184, 10, -4 },
{ 103915, 10, -4 },
{ 95446, 10, -4 },
{ 105815, 10, -4 },
{ 112015, 10, -4 },
{ 105815, 10, -4 },
{ 91184, 10, -4 },
{ 88915, 10, -4 },
{ 80446, 10, -4 },
{ 70815, 10, -4 },
{ 64615, 10, -4 },
{ 70815, 10, -4 },
{ 95446, 10, -4 },
{ 103915, 10, -4 },
{ 106184, 10, -4 },
{ 105815, 10, -4 },
{ 112015, 10, -4 },
{ 105815, 10, -4 },
{ 80446, 10, -4 },
{ 88915, 10, -4 },
{ 91184, 10, -4 },
{ 70815, 10, -4 },
{ 64615, 10, -4 },
{ 70815, 10, -4 },
{ 66853, 10, -4 },
{ 66853, 10, -4 },
{ 50411, 10, -4 },
{ 43692, 10, -4 },
{ 4232, 10, -3 },
{ 50981, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
12,
12,
26
},
aid2 {
25,
26,
25,
27,
27
}
}
}
}
}
},
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 { 415, 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 8
},
{
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 7
},
{
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 '00000371F07BB1824000000000000000000000000001600000000000
00000000000000018000001D04008000000828C102142F90170C1002A0001027647000802D1112
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 "N-[(diisopropylamino)-(3-methylimidazol-3-ium-1-yl)phospha
nyl]-N-isopropyl-propan-2-amine;trifluoromethanesulfonate"
},
{
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 "N-[[di(propan-2-yl)amino]-(3-methyl-1-imidazol-3-iumyl)pho
sphino]-N-propan-2-yl-2-propanamine;trifluoromethanesulfonate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[[di(propan-2-yl)amino]-(3-methylimidazol-3-ium-1
-yl)phosphanyl]-N-propan-2-ylpropan-2-amine;trifluoromethanesulfonate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[[di(propan-2-yl)amino]-(3-methylimidazol-3-ium-1-yl)pho
sphanyl]-N-propan-2-ylpropan-2-amine;trifluoromethanesulfonate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[[di(propan-2-yl)amino]-(3-methylimidazol-3-ium-1-yl)pho
sphanyl]-N-propan-2-yl-propan-2-amine;tris(fluoranyl)methanesulfonate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(diisopropylamino)-(3-methylimidazol-3-ium-1-yl)phosphino
]-diisopropyl-amine;triflate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C16H34N4P.CHF3O3S/c1-13(2)19(14(3)4)21(18-11-10-1
7(9)12-18)20(15(5)6)16(7)8;2-1(3,4)8(5,6)7/h10-16H,1-9H3;(H,5,6,7)/q+1;/p-1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "PFWBSBVEOFDRLS-UHFFFAOYSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "462.20413362"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C17H34F3N4O3PS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "462.5"
},
{
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(C(C)C)P(N1C=C[N+](=C1)C)N(C(C)C)C(C)C.C(F)(F)(F)S(=
O)(=O)[O-]"
},
{
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(C(C)C)P(N1C=C[N+](=C1)C)N(C(C)C)C(C)C.C(F)(F)(F)S(=
O)(=O)[O-]"
},
{
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 { 809, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "462.20413362"
}
},
count {
heavy-atom 29,
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
}
}
}