PC-Compounds ::= {
{
id {
id cid 24764125
},
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,
45,
46,
47,
48
},
element {
o,
o,
o,
o,
o,
o,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
23,
23,
23,
24,
25,
26,
26
},
aid2 {
13,
14,
14,
15,
15,
16,
12,
22,
22,
24,
8,
9,
12,
16,
10,
14,
27,
11,
13,
28,
15,
17,
23,
19,
22,
24,
18,
29,
21,
30,
31,
32,
33,
34,
18,
35,
36,
37,
38,
20,
39,
40,
21,
25,
41,
42,
43,
44,
45,
46,
25,
26,
47,
48
},
order {
single,
single,
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,
double,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 12,
bottom 9,
below 16,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 10,
bottom 14,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 11,
bottom 13,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 17,
bottom 15,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 22,
bottom 19,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 4,
top 18,
bottom 7,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 9,
bottom 21,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 8,
bottom 2,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 3,
bottom 10,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 19,
top 21,
bottom 25,
below 41,
parity clockwise,
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,
45,
46,
47,
48
},
conformers {
{
x {
{ 5972, 10, -3 },
{ 78217, 10, -4 },
{ 74055, 10, -4 },
{ 509, 10, -2 },
{ 332, 10, -2 },
{ 35829, 10, -4 },
{ 5972, 10, -3 },
{ 6838, 10, -3 },
{ 5106, 10, -3 },
{ 76975, 10, -4 },
{ 4196, 10, -3 },
{ 59881, 10, -4 },
{ 5106, 10, -3 },
{ 6838, 10, -3 },
{ 83173, 10, -4 },
{ 64613, 10, -4 },
{ 77109, 10, -4 },
{ 68652, 10, -4 },
{ 32778, 10, -4 },
{ 26173, 10, -4 },
{ 43894, 10, -4 },
{ 4188, 10, -3 },
{ 85672, 10, -4 },
{ 4103, 10, -3 },
{ 31273, 10, -4 },
{ 27312, 10, -4 },
{ 6838, 10, -3 },
{ 5106, 10, -3 },
{ 59979, 10, -4 },
{ 5106, 10, -3 },
{ 6838, 10, -3 },
{ 91621, 10, -4 },
{ 64343, 10, -4 },
{ 58583, 10, -4 },
{ 79356, 10, -4 },
{ 83195, 10, -4 },
{ 64831, 10, -4 },
{ 72778, 10, -4 },
{ 2772, 10, -3 },
{ 35816, 10, -4 },
{ 1771, 10, -3 },
{ 4828, 10, -3 },
{ 39439, 10, -4 },
{ 82612, 10, -4 },
{ 91064, 10, -4 },
{ 88732, 10, -4 },
{ 31014, 10, -4 },
{ 21153, 10, -4 }
},
y {
{ 17101, 10, -4 },
{ 13547, 10, -4 },
{ 8921, 10, -4 },
{ -18591, 10, -4 },
{ -1835, 10, -3 },
{ 15531, 10, -4 },
{ -2899, 10, -4 },
{ 2101, 10, -4 },
{ 2101, 10, -4 },
{ -2846, 10, -4 },
{ -2967, 10, -4 },
{ -13314, 10, -4 },
{ 12101, 10, -4 },
{ 12101, 10, -4 },
{ 4928, 10, -4 },
{ 577, 10, -3 },
{ -12763, 10, -4 },
{ -17941, 10, -4 },
{ -6929, 10, -4 },
{ 58, 10, -3 },
{ 19513, 10, -4 },
{ -13383, 10, -4 },
{ -7782, 10, -4 },
{ 6989, 10, -4 },
{ 9182, 10, -4 },
{ 18363, 10, -4 },
{ -6399, 10, -4 },
{ -6399, 10, -4 },
{ -21813, 10, -4 },
{ 20601, 10, -4 },
{ 20601, 10, -4 },
{ 5867, 10, -4 },
{ 11964, 10, -4 },
{ 7215, 10, -4 },
{ -18541, 10, -4 },
{ -11578, 10, -4 },
{ -22824, 10, -4 },
{ -22569, 10, -4 },
{ -10515, 10, -4 },
{ -12334, 10, -4 },
{ -211, 10, -4 },
{ 23896, 10, -4 },
{ 23825, 10, -4 },
{ -13174, 10, -4 },
{ -10842, 10, -4 },
{ -239, 10, -3 },
{ 23337, 10, -4 },
{ 19083, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
7,
8,
9,
10,
11,
12,
13,
14,
15,
20
},
aid2 {
16,
27,
28,
23,
22,
29,
30,
31,
32,
41
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 806, 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 6
},
{
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 '00000371E07838000000000000000000000000000001A20000003468
91020600120048900000001A00000000000F14B08003020800000400880280D208000000002000
0000000100004810001608010022000005A000040081CAECFCCF8000000000000000C000060000
300001000000000000'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 "(1S,4S,6R,8R,10R,13S,14S,15R,18S,21S)-15-methyl-3-methylen
e-7,9,11,19-tetraoxaheptacyclo[11.7.1.11,4.06,21.08,14.010,15.013,18]docosane-
2,20-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 "(1S,4S,6R,8R,10R,13S,14S,15R,18S,21S)-15-methyl-3-methylen
e-7,9,11,19-tetraoxaheptacyclo[11.7.1.11,4.06,21.08,14.010,15.013,18]docosane-
2,20-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 "(1S,4S,6R,8R,10R,13S
,14S,15R,18S,21S)-15-methyl-3-methylidene-7,9,
11,19-tetraoxaheptacyclo[11.7.1.11,4.06,21.08,14.010,15.013,18]docosane-2,20-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 "(1S,4S,6R,8R,10R,13S,14S,15R,18S,21S)-15-methyl-3-methylid
ene-7,9,11,19-tetraoxaheptacyclo[11.7.1.11,4.06,21.08,14.010,15.013,18]docosan
e-2,20-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 "(1S,4S,6R,8R,10R,13S,14S,15R,18S,21S)-15-methyl-3-methylid
ene-7,9,11,19-tetraoxaheptacyclo[11.7.1.11,4.06,21.08,14.010,15.013,18]docosan
e-2,20-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 "(1S,4S,6R,8R,10R,13S,14S,15R,18S,21S)-15-methyl-3-methylen
e-7,9,11,19-tetraoxaheptacyclo[11.7.1.11,4.06,21.08,14.010,15.013,18]docosane-
2,20-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/C20H22O6/c1-8-9-5-10-12-19(6-9,14(8)21)16(22)25-1
1-3-4-18(2)13-15(24-10)26-17(18)23-7-20(11,12)13/h9-13,15,17H,1,3-7H2,2H3/t9-,
10-,11+,12-,13-,15-,17-,18-,19+,20+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MIKSJFPHWRDEPK-PSUHAVJVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 17, 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 "358.14163842"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H22O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "358.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC12CCC3C45C1C(OC6C4C7(CC(C6)C(=C)C7=O)C(=O)O3)OC2OC5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@]12CC[C@H]3[C@]45[C@@H]1[C@H](O[C@H]6[C@@H]4[C@]7(C[C
@@H](C6)C(=C)C7=O)C(=O)O3)O[C@H]2OC5"
},
{
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 { 711, 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 "358.14163842"
}
},
count {
heavy-atom 26,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}