PC-Compounds ::= {
{
id {
id cid 14381432
},
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
},
element {
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,
1,
2,
2,
3,
4,
5,
5,
5,
5,
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,
15,
16,
16,
16,
17,
17,
18,
19,
19,
20,
21,
21,
22,
22,
23,
24
},
aid2 {
23,
25,
24,
26,
25,
26,
6,
7,
9,
13,
8,
10,
14,
8,
11,
15,
12,
16,
17,
21,
27,
18,
21,
28,
17,
22,
29,
18,
22,
30,
19,
23,
31,
20,
23,
32,
19,
24,
33,
20,
24,
34,
18,
35,
36,
20,
37,
38,
25,
39,
26,
40,
41,
42
},
order {
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 9,
above 5,
top 17,
bottom 21,
below 27,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 6,
top 18,
bottom 21,
below 28,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 17,
bottom 22,
below 29,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 8,
top 18,
bottom 22,
below 30,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 5,
top 19,
bottom 23,
below 31,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 6,
top 20,
bottom 23,
below 32,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 7,
top 19,
bottom 24,
below 33,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 8,
top 20,
bottom 24,
below 34,
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
},
conformers {
{
x {
{ 71033, 10, -4 },
{ 36951, 10, -4 },
{ 54, 10, -1 },
{ 2, 10, 0 },
{ 52409, 10, -4 },
{ 45338, 10, -4 },
{ 45338, 10, -4 },
{ 38267, 10, -4 },
{ 61255, 10, -4 },
{ 40802, 10, -4 },
{ 49874, 10, -4 },
{ 29422, 10, -4 },
{ 66609, 10, -4 },
{ 40572, 10, -4 },
{ 50104, 10, -4 },
{ 24068, 10, -4 },
{ 59691, 10, -4 },
{ 30985, 10, -4 },
{ 64995, 10, -4 },
{ 25682, 10, -4 },
{ 62385, 10, -4 },
{ 28292, 10, -4 },
{ 68948, 10, -4 },
{ 21729, 10, -4 },
{ 61285, 10, -4 },
{ 28587, 10, -4 },
{ 67398, 10, -4 },
{ 41725, 10, -4 },
{ 48952, 10, -4 },
{ 23279, 10, -4 },
{ 72718, 10, -4 },
{ 41844, 10, -4 },
{ 48832, 10, -4 },
{ 17959, 10, -4 },
{ 64075, 10, -4 },
{ 26601, 10, -4 },
{ 69379, 10, -4 },
{ 21297, 10, -4 },
{ 68585, 10, -4 },
{ 22097, 10, -4 },
{ 74991, 10, -4 },
{ 15773, 10, -4 }
},
y {
{ 14218, 10, -4 },
{ -20122, 10, -4 },
{ 21567, 10, -4 },
{ -20399, 10, -4 },
{ -297, 10, -4 },
{ 6775, 10, -4 },
{ -7368, 10, -4 },
{ -297, 10, -4 },
{ -4833, 10, -4 },
{ 1562, 10, -3 },
{ -16213, 10, -4 },
{ 4239, 10, -4 },
{ -5063, 10, -4 },
{ 20974, 10, -4 },
{ -21567, 10, -4 },
{ 447, 10, -3 },
{ -1465, 10, -3 },
{ 14056, 10, -4 },
{ -19953, 10, -4 },
{ 1936, 10, -3 },
{ 5019, 10, -4 },
{ -5612, 10, -4 },
{ 4682, 10, -4 },
{ -5275, 10, -4 },
{ 14717, 10, -4 },
{ -15274, 10, -4 },
{ -5674, 10, -4 },
{ 21751, 10, -4 },
{ -22344, 10, -4 },
{ 508, 10, -3 },
{ -6122, 10, -4 },
{ 27042, 10, -4 },
{ -27635, 10, -4 },
{ 5529, 10, -4 },
{ -19034, 10, -4 },
{ 18441, 10, -4 },
{ -24338, 10, -4 },
{ 23744, 10, -4 },
{ 5015, 10, -4 },
{ -5353, 10, -4 },
{ 3296, 10, -4 },
{ -6996, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy
},
aid1 {
9,
10,
11,
12,
13,
14,
15,
16
},
aid2 {
17,
18,
17,
18,
19,
20,
19,
20
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 963, 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 "2021.05.07"
},
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 '00000371E0783800000000000000000000000000600183060C180000
00000489000000000000001A00000000000F14A080020008000004000800009008000000000000
0000000100000000001200000002000004000000000188E8FC8F80000000000000008000040000
20000180000C000000'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 "9,22-dioxatridecacyclo[11.11.0.01,18.02,20.03,12.04,19.05,
11.06,13.06,18.07,16.08,14.015,24.017,23]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 "9,22-dioxatridecacyclo[11.11.0.01,18.02,20.03,12.04,19.05,
11.06,13.06,18.07,16.08,14.015,24.017,23]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 "9,22-dioxatridecacyclo[11.11.0.01,18.02,20
.03,12.04,19.05,11.06,13.06,18.07,16.08,14.015,24.017,23<
/SUP>]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 "9,22-dioxatridecacyclo[11.11.0.01,18.02,20.03,12.04,19.05,
11.06,13.06,18.07,16.08,14.015,24.017,23]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 "9,22-dioxatridecacyclo[11.11.0.01,18.02,20.03,12.04,19.05,
11.06,13.06,18.07,16.08,14.015,24.017,23]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 "9,22-dioxatridecacyclo[11.11.0.01,18.02,20.03,12.04,19.05,
11.06,13.06,18.07,16.08,14.015,24.017,23]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/C22H16O4/c23-17-5-7-1-2-9(5)21-13-4-3-11(15(13)25
-17)19(7,21)20-8(1)6-10(2)22(20,21)14(4)16(12(3)20)26-18(6)24/h1-16H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GNBQPAQMMKAQQH-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 { 7, 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 "344.10485899"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H16O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "344.4"
},
{
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)C4C75C2C2C3C58C1C4OC2=O"
},
{
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)C4C75C2C2C3C58C1C4OC2=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 "344.10485899"
}
},
count {
heavy-atom 26,
atom-chiral 8,
atom-chiral-def 0,
atom-chiral-undef 8,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}