PC-Compounds ::= {
{
id {
id cid 65071
},
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,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64
},
element {
o,
o,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
25,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
32,
32,
33,
34
},
aid2 {
9,
14,
18,
21,
22,
26,
24,
31,
19,
26,
31,
33,
34,
10,
13,
14,
11,
19,
23,
12,
16,
35,
15,
18,
24,
17,
22,
25,
26,
36,
20,
21,
37,
17,
38,
39,
40,
41,
27,
42,
20,
43,
44,
28,
29,
30,
45,
46,
47,
48,
49,
50,
51,
52,
53,
31,
54,
55,
56,
57,
58,
59,
60,
61,
32,
33,
34,
62,
63,
64
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 1,
top 10,
bottom 13,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 11,
bottom 19,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 12,
bottom 16,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 18,
bottom 15,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 9,
top 17,
bottom 22,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 9,
bottom 26,
below 36,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 12,
top 20,
bottom 21,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 2,
top 27,
bottom 12,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 3,
top 30,
bottom 13,
below 45,
parity counterclockwise,
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,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64
},
conformers {
{
x {
{ 54275, 10, -4 },
{ 33389, 10, -4 },
{ 81221, 10, -4 },
{ 61435, 10, -4 },
{ 45896, 10, -4 },
{ 72161, 10, -4 },
{ 6056, 10, -3 },
{ 105529, 10, -4 },
{ 6338, 10, -3 },
{ 5472, 10, -3 },
{ 5472, 10, -3 },
{ 4578, 10, -3 },
{ 7204, 10, -3 },
{ 6322, 10, -3 },
{ 3672, 10, -3 },
{ 6338, 10, -3 },
{ 7204, 10, -3 },
{ 4368, 10, -3 },
{ 4578, 10, -3 },
{ 3672, 10, -3 },
{ 29097, 10, -4 },
{ 8114, 10, -3 },
{ 61221, 10, -4 },
{ 56374, 10, -4 },
{ 80701, 10, -4 },
{ 722, 10, -2 },
{ 46907, 10, -4 },
{ 2, 10, 0 },
{ 22336, 10, -4 },
{ 89742, 10, -4 },
{ 55855, 10, -4 },
{ 90672, 10, -4 },
{ 98924, 10, -4 },
{ 100429, 10, -4 },
{ 62081, 10, -4 },
{ 60058, 10, -4 },
{ 28937, 10, -4 },
{ 67366, 10, -4 },
{ 59395, 10, -4 },
{ 78146, 10, -4 },
{ 74161, 10, -4 },
{ 39038, 10, -4 },
{ 30611, 10, -4 },
{ 34629, 10, -4 },
{ 86539, 10, -4 },
{ 55852, 10, -4 },
{ 64322, 10, -4 },
{ 6659, 10, -3 },
{ 56265, 10, -4 },
{ 62419, 10, -4 },
{ 83801, 10, -4 },
{ 8607, 10, -3 },
{ 77601, 10, -4 },
{ 46863, 10, -4 },
{ 40775, 10, -4 },
{ 22575, 10, -4 },
{ 1436, 10, -3 },
{ 17425, 10, -4 },
{ 17767, 10, -4 },
{ 18144, 10, -4 },
{ 26904, 10, -4 },
{ 86017, 10, -4 },
{ 100283, 10, -4 },
{ 102885, 10, -4 }
},
y {
{ -17756, 10, -4 },
{ 18951, 10, -4 },
{ -23172, 10, -4 },
{ 20702, 10, -4 },
{ -23034, 10, -4 },
{ -3838, 10, -3 },
{ 3838, 10, -3 },
{ -4109, 10, -4 },
{ -12688, 10, -4 },
{ -7688, 10, -4 },
{ 2312, 10, -4 },
{ 7659, 10, -4 },
{ -7688, 10, -4 },
{ -23103, 10, -4 },
{ 252, 10, -3 },
{ 7312, 10, -4 },
{ 2312, 10, -4 },
{ 17798, 10, -4 },
{ -13034, 10, -4 },
{ -7896, 10, -4 },
{ 9528, 10, -4 },
{ -12756, 10, -4 },
{ -18945, 10, -4 },
{ 9684, 10, -4 },
{ -2688, 10, -4 },
{ -2838, 10, -3 },
{ 2809, 10, -3 },
{ 13681, 10, -4 },
{ 216, 10, -3 },
{ -7656, 10, -4 },
{ 29557, 10, -4 },
{ 23, 10, -2 },
{ -11618, 10, -4 },
{ 4492, 10, -4 },
{ -1938, 10, -4 },
{ -28436, 10, -4 },
{ -897, 10, -4 },
{ 12062, 10, -4 },
{ 12062, 10, -4 },
{ 1236, 10, -4 },
{ 8138, 10, -4 },
{ 24919, 10, -4 },
{ -6835, 10, -4 },
{ -13733, 10, -4 },
{ -15804, 10, -4 },
{ -22046, 10, -4 },
{ -24314, 10, -4 },
{ -15845, 10, -4 },
{ 3485, 10, -4 },
{ 8307, 10, -4 },
{ -8057, 10, -4 },
{ 412, 10, -4 },
{ 2682, 10, -4 },
{ 3429, 10, -3 },
{ 29006, 10, -4 },
{ 19321, 10, -4 },
{ 16256, 10, -4 },
{ 8041, 10, -4 },
{ 6352, 10, -4 },
{ -2408, 10, -4 },
{ -2032, 10, -4 },
{ 6395, 10, -4 },
{ -17667, 10, -4 },
{ 10185, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wavy,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
10,
11,
12,
13,
14,
15,
18,
22,
30,
30,
32
},
aid2 {
33,
34,
1,
23,
35,
24,
25,
26,
37,
42,
30,
32,
33,
34
}
}
}
}
}
},
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 { 101, 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 8
},
{
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 1
},
{
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 '00000371E0783C000000000000000000000012000001224000003468
81000480000048D18000001A00000000000F54A09802320C800004408802A8D288020208002420
000888014608C80D271604350E821920A5E0110A2983CAEEFCEF80000000000000008000060000
300000000000000000'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 "(1R,2R,7S,10R,13R,14R,19S,20S)-19-(3-furyl)-9,9,13,20-tetr
amethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5
,12,17-trione"
},
{
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 "(1R,2R,7S,10R,13R,14R,19S,20S)-19-(3-furanyl)-9,9,13,20-te
tramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane
-5,12,17-trione"
},
{
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 "(1R,2R,7S,10R,13R,14
R,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-t
etraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione"
},
{
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 "(1R,2R,7S,10R,13R,14R,19S,20S)-19-(furan-3-yl)-9,9,13,20-t
etramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan
e-5,12,17-trione"
},
{
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 "(1R,2R,7S,10R,13R,14R,19S,20S)-19-(furan-3-yl)-9,9,13,20-t
etramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan
e-5,12,17-trione"
},
{
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 "(1R,2R,7S,10R,13R,14R,19S,20S)-19-(3-furyl)-9,9,13,20-tetr
amethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5
,12,17-trione"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-1
8(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,
8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20?,23-,24-,25+,26+/
m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KBDSLGBFQAGHBE-QDTQPDKMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 18, 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 "470.19406791"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H30O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "470.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=C
OC=C7)C)C)C"
},
{
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@]([C@@]14C(O4)C(=O)O[C@H]2C5=COC=C5)(C(
=O)C[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)C"
},
{
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 { 105, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "470.19406791"
}
},
count {
heavy-atom 34,
atom-chiral 9,
atom-chiral-def 8,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}