PC-Compounds ::= {
{
id {
id cid 67646
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
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22,
23,
24,
25,
26,
27,
28,
29,
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31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49
},
element {
f,
f,
f,
f,
f,
f,
f,
f,
f,
f,
f,
f,
f,
f,
f,
f,
f,
f,
f,
f,
f,
f,
f,
f,
f,
f,
f,
f,
f,
f,
f,
f,
f,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c
}
},
bonds {
aid1 {
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,
34,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46
},
aid2 {
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49
},
order {
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
}
},
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
},
conformers {
{
x {
{ 58301, 10, -4 },
{ 68301, 10, -4 },
{ 85622, 10, -4 },
{ 75622, 10, -4 },
{ 61962, 10, -4 },
{ 81962, 10, -4 },
{ 59641, 10, -4 },
{ 49641, 10, -4 },
{ 94282, 10, -4 },
{ 84282, 10, -4 },
{ 61962, 10, -4 },
{ 81962, 10, -4 },
{ 50981, 10, -4 },
{ 40981, 10, -4 },
{ 102942, 10, -4 },
{ 92942, 10, -4 },
{ 61962, 10, -4 },
{ 81962, 10, -4 },
{ 3232, 10, -3 },
{ 4232, 10, -3 },
{ 111603, 10, -4 },
{ 101603, 10, -4 },
{ 61962, 10, -4 },
{ 81962, 10, -4 },
{ 2, 10, 0 },
{ 2366, 10, -3 },
{ 3366, 10, -3 },
{ 123923, 10, -4 },
{ 120263, 10, -4 },
{ 110263, 10, -4 },
{ 71962, 10, -4 },
{ 61962, 10, -4 },
{ 81962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 106603, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 115263, 10, -4 },
{ 71962, 10, -4 }
},
y {
{ 951, 10, -3 },
{ 2683, 10, -3 },
{ 951, 10, -3 },
{ 2683, 10, -3 },
{ 317, 10, -3 },
{ 317, 10, -3 },
{ 3183, 10, -3 },
{ 1451, 10, -3 },
{ 1451, 10, -3 },
{ 3183, 10, -3 },
{ -683, 10, -3 },
{ -683, 10, -3 },
{ 3683, 10, -3 },
{ 1951, 10, -3 },
{ 1951, 10, -3 },
{ 3683, 10, -3 },
{ -1683, 10, -3 },
{ -1683, 10, -3 },
{ 2451, 10, -3 },
{ 4183, 10, -3 },
{ 2451, 10, -3 },
{ 4183, 10, -3 },
{ -2683, 10, -3 },
{ -2683, 10, -3 },
{ 4317, 10, -3 },
{ 2951, 10, -3 },
{ 4683, 10, -3 },
{ 4317, 10, -3 },
{ 2951, 10, -3 },
{ 4683, 10, -3 },
{ -4683, 10, -3 },
{ -3683, 10, -3 },
{ -3683, 10, -3 },
{ 1317, 10, -3 },
{ 1817, 10, -3 },
{ 1817, 10, -3 },
{ 317, 10, -3 },
{ 2317, 10, -3 },
{ 2317, 10, -3 },
{ -683, 10, -3 },
{ 2817, 10, -3 },
{ 2817, 10, -3 },
{ -1683, 10, -3 },
{ 3317, 10, -3 },
{ 3317, 10, -3 },
{ -2683, 10, -3 },
{ 3817, 10, -3 },
{ 3817, 10, -3 },
{ -3683, 10, -3 }
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 104, 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 "2021.10.14"
},
value ival 34
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 12
},
{
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 "2021.10.14"
},
value binary '00000371007201C00000000000000000000000000000000000000000
00000000000000000000000D000000000008000100100000030000000000000000000000000000
000000000000000000020080000400000000008000001000000000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1,1,2,2,3,3,4,4,5,5,5-undecafluoro-N,N-bis(1,1,2,2,3,3,4,4
,5,5,5-undecafluoropentyl)pentan-1-amine"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1,1,2,2,3,3,4,4,5,5,5-undecafluoro-N,N-bis(1,1,2,2,3,3,4,4
,5,5,5-undecafluoropentyl)-1-pentanamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1,1,2,2,3,3,4,4,5,5,5-undecafluoro-N,N-bis(1
,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)pentan-1-amine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1,1,2,2,3,3,4,4,5,5,5-undecafluoro-N,N-bis(1,1,2,2,3,3,4,4
,5,5,5-undecafluoropentyl)pentan-1-amine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1,1,2,2,3,3,4,4,5,5,5-undecakis(fluoranyl)-N,N-bis[1,1,2,2
,3,3,4,4,5,5,5-undecakis(fluoranyl)pentyl]pentan-1-amine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "tris(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C15F33N/c16-1(17,4(22,23)10(34,35)36)7(28,29)13(4
3,44)49(14(45,46)8(30,31)2(18,19)5(24,25)11(37,38)39)15(47,48)9(32,33)3(20,21)
6(26,27)12(40,41)42"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AQZYBQIAUSKCCS-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 119, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "820.9503784"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15F33N"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "821.11"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C(C(C(N(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(F)(
F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C(C(C(N(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(F)(
F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)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 "2021.10.14"
},
value fval { 32, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "820.9503784"
}
},
count {
heavy-atom 49,
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 1,
tautomers -1
}
}
}