PC-Compounds ::= {
{
id {
id cid 9386
},
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
},
element {
f,
f,
f,
f,
f,
f,
f,
f,
f,
f,
f,
f,
f,
f,
f,
f,
f,
f,
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,
19,
19,
20,
20,
21,
22,
23,
24,
25,
26
},
aid2 {
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
20,
21,
22,
23,
24,
25,
26,
27,
28,
27,
28
},
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
}
},
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
},
conformers {
{
x {
{ 4732, 10, -3 },
{ 4732, 10, -3 },
{ 6116, 10, -3 },
{ 5441, 10, -3 },
{ 3366, 10, -3 },
{ 40397, 10, -4 },
{ 6116, 10, -3 },
{ 5441, 10, -3 },
{ 3366, 10, -3 },
{ 40397, 10, -4 },
{ 7532, 10, -3 },
{ 70287, 10, -4 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 7532, 10, -3 },
{ 70287, 10, -4 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 4732, 10, -3 },
{ 4732, 10, -3 },
{ 5626, 10, -3 },
{ 3866, 10, -3 },
{ 5626, 10, -3 },
{ 3866, 10, -3 },
{ 65321, 10, -4 },
{ 3, 10, 0 },
{ 65321, 10, -4 },
{ 3, 10, 0 }
},
y {
{ 15, 10, -1 },
{ -15, 10, -1 },
{ 19064, 10, -4 },
{ 20174, 10, -4 },
{ 1866, 10, -3 },
{ 19848, 10, -4 },
{ -19064, 10, -4 },
{ -20174, 10, -4 },
{ -1866, 10, -3 },
{ -19848, 10, -4 },
{ 5247, 10, -4 },
{ 13888, 10, -4 },
{ 5, 10, -1 },
{ 1366, 10, -3 },
{ -5247, 10, -4 },
{ -13888, 10, -4 },
{ -5, 10, -1 },
{ -1366, 10, -3 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 10347, 10, -4 },
{ 1, 10, 0 },
{ -10347, 10, -4 },
{ -1, 10, 0 },
{ 5208, 10, -4 },
{ 5, 10, -1 },
{ -5208, 10, -4 },
{ -5, 10, -1 }
}
}
}
}
},
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 { 587, 10, 0 }
},
{
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 18
},
{
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 0
},
{
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 '00000371007001C00000000000000000000000000000000000003060
00000000000000C00000000900000000000C000000100000000000000000000000000000000000
000000000000000000020000000000000000000000010080800E80000000000000000000000000
200000000000000000'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 "1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluorodecalin"
},
{
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 "1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphth
alene"
},
{
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 "1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octade
cafluoronaphthalene"
},
{
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 "1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluoronaphth
alene"
},
{
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 "1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecakis(fluorany
l)naphthalene"
},
{
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 "1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluorodecalin"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C10F18/c11-1-2(12,5(17,18)9(25,26)7(21,22)3(1,13)
14)6(19,20)10(27,28)8(23,24)4(1,15)16"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UWEYRJFJVCLAGH-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 { 56, 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 "461.9712569"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C10F18"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "462.08"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C12(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(C(C(C(C2(F)F)(F)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 "C12(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(C(C(C(C2(F)F)(F)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 { 0, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "461.9712569"
}
},
count {
heavy-atom 28,
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
}
}
}