PC-Compounds ::= {
{
id {
id cid 21597610
},
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,
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,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25
},
aid2 {
8,
23,
26,
25,
27,
26,
27,
7,
8,
10,
12,
9,
11,
13,
18,
20,
19,
21,
28,
14,
22,
29,
15,
22,
30,
16,
23,
31,
17,
23,
32,
15,
18,
33,
19,
34,
17,
20,
35,
21,
36,
24,
37,
24,
38,
25,
39,
25,
40,
26,
41,
42,
27,
43,
44
},
order {
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,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 8,
bottom 10,
below 12,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 9,
bottom 11,
below 13,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 6,
bottom 18,
below 20,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 19,
bottom 21,
below 28,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 6,
top 14,
bottom 22,
below 29,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 15,
bottom 22,
below 30,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 6,
top 16,
bottom 23,
below 31,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 7,
top 17,
bottom 23,
below 32,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 10,
top 15,
bottom 18,
below 33,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 11,
top 14,
bottom 19,
below 34,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 12,
top 17,
bottom 20,
below 35,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 13,
top 16,
bottom 21,
below 36,
parity any,
type tetrahedral
},
tetrahedral {
center 18,
above 8,
top 14,
bottom 24,
below 37,
parity any,
type tetrahedral
},
tetrahedral {
center 19,
above 9,
top 15,
bottom 24,
below 38,
parity any,
type tetrahedral
},
tetrahedral {
center 20,
above 8,
top 16,
bottom 25,
below 39,
parity any,
type tetrahedral
},
tetrahedral {
center 21,
above 9,
top 17,
bottom 25,
below 40,
parity any,
type tetrahedral
},
tetrahedral {
center 22,
above 10,
top 11,
bottom 26,
below 41,
parity any,
type tetrahedral
},
tetrahedral {
center 23,
above 2,
top 12,
bottom 13,
below 42,
parity any,
type tetrahedral
},
tetrahedral {
center 24,
above 18,
top 19,
bottom 27,
below 43,
parity any,
type tetrahedral
},
tetrahedral {
center 25,
above 3,
top 20,
bottom 21,
below 44,
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 {
{ 48075, 10, -4 },
{ 40981, 10, -4 },
{ 53661, 10, -4 },
{ 56059, 10, -4 },
{ 47151, 10, -4 },
{ 47718, 10, -4 },
{ 39628, 10, -4 },
{ 50815, 10, -4 },
{ 29688, 10, -4 },
{ 55809, 10, -4 },
{ 42718, 10, -4 },
{ 44622, 10, -4 },
{ 31601, 10, -4 },
{ 63836, 10, -4 },
{ 34661, 10, -4 },
{ 42834, 10, -4 },
{ 23019, 10, -4 },
{ 60756, 10, -4 },
{ 26624, 10, -4 },
{ 52604, 10, -4 },
{ 2, 10, 0 },
{ 52718, 10, -4 },
{ 34681, 10, -4 },
{ 35344, 10, -4 },
{ 56615, 10, -4 },
{ 46996, 10, -4 },
{ 45187, 10, -4 },
{ 30082, 10, -4 },
{ 60829, 10, -4 },
{ 44627, 10, -4 },
{ 50629, 10, -4 },
{ 28284, 10, -4 },
{ 69736, 10, -4 },
{ 3465, 10, -3 },
{ 40918, 10, -4 },
{ 18003, 10, -4 },
{ 644, 10, -2 },
{ 20727, 10, -4 },
{ 55993, 10, -4 },
{ 14758, 10, -4 },
{ 56363, 10, -4 },
{ 31037, 10, -4 },
{ 31327, 10, -4 },
{ 62805, 10, -4 }
},
y {
{ -20137, 10, -4 },
{ -2447, 10, -4 },
{ -1474, 10, -4 },
{ 10058, 10, -4 },
{ 13586, 10, -4 },
{ -1073, 10, -4 },
{ 4804, 10, -4 },
{ -1052, 10, -3 },
{ 483, 10, -3 },
{ 4804, 10, -4 },
{ 14315, 10, -4 },
{ -1052, 10, -3 },
{ -106, 10, -3 },
{ -106, 10, -3 },
{ 20137, 10, -4 },
{ -20125, 10, -4 },
{ -5729, 10, -4 },
{ -10511, 10, -4 },
{ 14287, 10, -4 },
{ -20125, 10, -4 },
{ 3563, 10, -4 },
{ 14315, 10, -4 },
{ -10511, 10, -4 },
{ 2194, 10, -4 },
{ -10997, 10, -4 },
{ 5831, 10, -4 },
{ 3781, 10, -4 },
{ -1357, 10, -4 },
{ 8442, 10, -4 },
{ 20214, 10, -4 },
{ -12056, 10, -4 },
{ 4178, 10, -4 },
{ 846, 10, -4 },
{ 26337, 10, -4 },
{ -26021, 10, -4 },
{ -9373, 10, -4 },
{ -15527, 10, -4 },
{ 16203, 10, -4 },
{ -25316, 10, -4 },
{ 6874, 10, -4 },
{ 19331, 10, -4 },
{ -15527, 10, -4 },
{ -2528, 10, -4 },
{ -11348, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy
},
aid1 {
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25
},
aid2 {
10,
11,
1,
19,
14,
15,
23,
17,
15,
19,
12,
16,
14,
24,
16,
17,
26,
2,
27,
3
}
}
}
}
}
},
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 { 107, 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 '00000371E0783800001000000000000000000000000183060C180000
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-bromo-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-bromo-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-bromo-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]tetr
acosane-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-bromo-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-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-bromo-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/C22H17BrO4/c23-22-12-4-1-2-7(12)18(24)26-16-6-3-5
(15(16)22)14-17-13(3)20(9(2)6)10(1)8(19(25)27-17)11(4)21(14,20)22/h1-17H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PXOPHDPGGWGZFB-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 { 16, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "424.03102"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H17BrO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "425.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C12C3C4C5C1C6C7C2C89C3C1C2C8C(C3C96C5(C(C23)C1OC4=O)Br)OC7
=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C12C3C4C5C1C6C7C2C89C3C1C2C8C(C3C96C5(C(C23)C1OC4=O)Br)OC7
=O"
},
{
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 "424.03102"
}
},
count {
heavy-atom 27,
atom-chiral 20,
atom-chiral-def 0,
atom-chiral-undef 20,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}