PC-Compounds ::= {
{
id {
id cid 14381435
},
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
},
element {
br,
br,
o,
o,
o,
o,
c,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26
},
aid2 {
9,
10,
24,
27,
26,
28,
27,
28,
8,
9,
11,
13,
10,
12,
14,
19,
21,
20,
22,
15,
23,
29,
16,
23,
30,
17,
24,
31,
18,
24,
32,
16,
19,
33,
20,
34,
18,
21,
35,
22,
36,
25,
37,
25,
38,
26,
39,
26,
40,
27,
41,
42,
28,
43,
44
},
order {
single,
single,
single,
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 11,
below 13,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 10,
bottom 12,
below 14,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 7,
bottom 19,
below 21,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 8,
bottom 20,
below 22,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 15,
bottom 23,
below 29,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 8,
top 16,
bottom 23,
below 30,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 7,
top 17,
bottom 24,
below 31,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 8,
top 18,
bottom 24,
below 32,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 11,
top 16,
bottom 19,
below 33,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 12,
top 15,
bottom 20,
below 34,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 13,
top 18,
bottom 21,
below 35,
parity any,
type tetrahedral
},
tetrahedral {
center 18,
above 14,
top 17,
bottom 22,
below 36,
parity any,
type tetrahedral
},
tetrahedral {
center 19,
above 9,
top 15,
bottom 25,
below 37,
parity any,
type tetrahedral
},
tetrahedral {
center 20,
above 10,
top 16,
bottom 25,
below 38,
parity any,
type tetrahedral
},
tetrahedral {
center 21,
above 9,
top 17,
bottom 26,
below 39,
parity any,
type tetrahedral
},
tetrahedral {
center 22,
above 10,
top 18,
bottom 26,
below 40,
parity any,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 62384, 10, -4 },
{ 31951, 10, -4 },
{ 47415, 10, -4 },
{ 58123, 10, -4 },
{ 31815, 10, -4 },
{ 67481, 10, -4 },
{ 43684, 10, -4 },
{ 34674, 10, -4 },
{ 52694, 10, -4 },
{ 32449, 10, -4 },
{ 42324, 10, -4 },
{ 27823, 10, -4 },
{ 43875, 10, -4 },
{ 22846, 10, -4 },
{ 51971, 10, -4 },
{ 2, 10, 0 },
{ 53252, 10, -4 },
{ 289, 10, -2 },
{ 57826, 10, -4 },
{ 22612, 10, -4 },
{ 54919, 10, -4 },
{ 38684, 10, -4 },
{ 32542, 10, -4 },
{ 29287, 10, -4 },
{ 47966, 10, -4 },
{ 48684, 10, -4 },
{ 37431, 10, -4 },
{ 57646, 10, -4 },
{ 42148, 10, -4 },
{ 23088, 10, -4 },
{ 43481, 10, -4 },
{ 16679, 10, -4 },
{ 5411, 10, -3 },
{ 14117, 10, -4 },
{ 56659, 10, -4 },
{ 24621, 10, -4 },
{ 6402, 10, -3 },
{ 18538, 10, -4 },
{ 60822, 10, -4 },
{ 38091, 10, -4 },
{ 27103, 10, -4 },
{ 25515, 10, -4 },
{ 48017, 10, -4 },
{ 49623, 10, -4 }
},
y {
{ 4178, 10, -4 },
{ 26382, 10, -4 },
{ -19401, 10, -4 },
{ 21251, 10, -4 },
{ -26382, 10, -4 },
{ 9558, 10, -4 },
{ 2307, 10, -4 },
{ 6646, 10, -4 },
{ 6646, 10, -4 },
{ 16395, 10, -4 },
{ -7541, 10, -4 },
{ -557, 10, -4 },
{ -1267, 10, -3 },
{ -2543, 10, -4 },
{ -9854, 10, -4 },
{ 5543, 10, -4 },
{ -16157, 10, -4 },
{ 22316, 10, -4 },
{ -1845, 10, -4 },
{ 15114, 10, -4 },
{ 16395, 10, -4 },
{ 24213, 10, -4 },
{ -9307, 10, -4 },
{ -16065, 10, -4 },
{ 9329, 10, -4 },
{ 24213, 10, -4 },
{ -18108, 10, -4 },
{ 11369, 10, -4 },
{ -13738, 10, -4 },
{ -4559, 10, -4 },
{ -18858, 10, -4 },
{ -3179, 10, -4 },
{ -15673, 10, -4 },
{ 3586, 10, -4 },
{ -21336, 10, -4 },
{ 26803, 10, -4 },
{ -2116, 10, -4 },
{ 19787, 10, -4 },
{ 18292, 10, -4 },
{ 30385, 10, -4 },
{ -12284, 10, -4 },
{ -20985, 10, -4 },
{ 15529, 10, -4 },
{ 30342, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy
},
aid1 {
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22
},
aid2 {
11,
12,
1,
2,
23,
23,
24,
24,
19,
15,
21,
17,
25,
25,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 106, 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 "2021.05.07"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371E0783800001800000000000000000000000183060C180000
00000689000000000000001A00400000018F14A080020008000004000800009008000000000000
0000000100002000001200000002000004000000000188E8FC8F80000000000000008000040000
20000188000C400000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "6,13-dibromo-9,22-dioxadodecacyclo[11.11.0.01,18.02,20.03,
12.04,19.05,11.06,18.07,16.08,14.015,24.017,23]tetracosane-10,21-dione"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "6,13-dibromo-9,22-dioxadodecacyclo[11.11.0.01,18.02,20.03,
12.04,19.05,11.06,18.07,16.08,14.015,24.017,23]tetracosane-10,21-dione"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "6,13-dibromo-9,22-dioxadodecacyclo[11.11.0.01,18.02,20.03,12.04,19.05,11.06,
18.07,16.08,14.015,24.017,23
]tetracosane-10,21-dione"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "6,13-dibromo-9,22-dioxadodecacyclo[11.11.0.01,18.02,20.03,
12.04,19.05,11.06,18.07,16.08,14.015,24.017,23]tetracosane-10,21-dione"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "6,13-bis(bromanyl)-9,22-dioxadodecacyclo[11.11.0.01,18.02,
20.03,12.04,19.05,11.06,18.07,16.08,14.015,24.017,23]tetracosane-10,21-dione"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "6,13-dibromo-9,22-dioxadodecacyclo[11.11.0.01,18.02,20.03,
12.04,19.05,11.06,18.07,16.08,14.015,24.017,23]tetracosane-10,21-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H16Br2O4/c23-21-9-1-2-8-5-7(1)19(21)11-3-4-12(
15(11)27-17(5)25)20(8,19)22(24)10(2)6(9)18(26)28-16(13(3)21)14(4)22/h1-16H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GXBWGNCYNZVASU-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "503.93948"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H16Br2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "504.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C12C3C4C5C1C67C48C9C1C(C6C9OC5=O)C4C7(C2C2C3C8(C1C4OC2=O)B
r)Br"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C12C3C4C5C1C67C48C9C1C(C6C9OC5=O)C4C7(C2C2C3C8(C1C4OC2=O)B
r)Br"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 526, 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 "501.94153"
}
},
count {
heavy-atom 28,
atom-chiral 16,
atom-chiral-def 0,
atom-chiral-undef 16,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}