PC-Compounds ::= {
{
id {
id cid 60210727
},
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,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101
},
element {
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,
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,
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,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43
},
aid2 {
4,
6,
5,
7,
42,
43,
6,
8,
18,
7,
9,
19,
10,
16,
11,
17,
12,
20,
21,
13,
22,
23,
14,
44,
45,
15,
46,
47,
14,
48,
49,
15,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
24,
62,
25,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
26,
76,
27,
77,
28,
30,
29,
31,
78,
79,
80,
81,
82,
83,
32,
84,
33,
85,
34,
86,
35,
87,
36,
88,
37,
89,
38,
40,
39,
41,
90,
91,
92,
93,
94,
95,
42,
96,
43,
97,
98,
99,
100,
101
},
order {
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,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 1,
top 6,
bottom 8,
below 18,
parity any,
type tetrahedral
},
tetrahedral {
center 5,
above 2,
top 7,
bottom 9,
below 19,
parity any,
type tetrahedral
},
tetrahedral {
center 6,
above 1,
top 4,
bottom 10,
below 16,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 2,
top 5,
bottom 11,
below 17,
parity any,
type tetrahedral
},
planar {
left 18,
ltop 4,
lbottom 62,
right 24,
rtop 76,
rbottom 26,
parity opposite,
type planar
},
planar {
left 19,
ltop 5,
lbottom 63,
right 25,
rtop 77,
rbottom 27,
parity opposite,
type planar
},
planar {
left 26,
ltop 24,
lbottom 28,
right 30,
rtop 84,
rbottom 32,
parity opposite,
type planar
},
planar {
left 27,
ltop 25,
lbottom 29,
right 31,
rtop 85,
rbottom 33,
parity opposite,
type planar
},
planar {
left 32,
ltop 30,
lbottom 86,
right 34,
rtop 88,
rbottom 36,
parity opposite,
type planar
},
planar {
left 33,
ltop 31,
lbottom 87,
right 35,
rtop 89,
rbottom 37,
parity opposite,
type planar
},
planar {
left 36,
ltop 34,
lbottom 38,
right 40,
rtop 96,
rbottom 42,
parity opposite,
type planar
},
planar {
left 37,
ltop 35,
lbottom 39,
right 41,
rtop 97,
rbottom 43,
parity opposite,
type planar
}
},
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,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101
},
conformers {
{
x {
{ 194644, 10, -4 },
{ 45986, 10, -4 },
{ 112321, 10, -4 },
{ 185981, 10, -4 },
{ 3732, 10, -3 },
{ 194641, 10, -4 },
{ 3732, 10, -3 },
{ 17732, 10, -3 },
{ 2866, 10, -3 },
{ 194641, 10, -4 },
{ 2866, 10, -3 },
{ 17732, 10, -3 },
{ 2, 10, 0 },
{ 185981, 10, -4 },
{ 2, 10, 0 },
{ 203301, 10, -4 },
{ 3732, 10, -3 },
{ 17732, 10, -3 },
{ 4232, 10, -3 },
{ 168661, 10, -4 },
{ 167472, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 17232, 10, -3 },
{ 5232, 10, -3 },
{ 16232, 10, -3 },
{ 5732, 10, -3 },
{ 157321, 10, -4 },
{ 5232, 10, -3 },
{ 157321, 10, -4 },
{ 6732, 10, -3 },
{ 147321, 10, -4 },
{ 7232, 10, -3 },
{ 142321, 10, -4 },
{ 8232, 10, -3 },
{ 132321, 10, -4 },
{ 8732, 10, -3 },
{ 127321, 10, -4 },
{ 8232, 10, -3 },
{ 127321, 10, -4 },
{ 9732, 10, -3 },
{ 117321, 10, -4 },
{ 102321, 10, -4 },
{ 200747, 10, -4 },
{ 196762, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 1752, 10, -2 },
{ 171215, 10, -4 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 189966, 10, -4 },
{ 181995, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 206401, 10, -4 },
{ 208671, 10, -4 },
{ 200201, 10, -4 },
{ 3112, 10, -3 },
{ 3732, 10, -3 },
{ 4352, 10, -3 },
{ 172571, 10, -4 },
{ 3922, 10, -3 },
{ 171761, 10, -4 },
{ 163292, 10, -4 },
{ 16556, 10, -3 },
{ 166396, 10, -4 },
{ 161366, 10, -4 },
{ 168548, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 },
{ 175421, 10, -4 },
{ 5542, 10, -3 },
{ 16269, 10, -3 },
{ 154221, 10, -4 },
{ 151951, 10, -4 },
{ 5769, 10, -3 },
{ 4922, 10, -3 },
{ 46951, 10, -4 },
{ 160421, 10, -4 },
{ 7042, 10, -3 },
{ 144221, 10, -4 },
{ 6922, 10, -3 },
{ 145421, 10, -4 },
{ 8542, 10, -3 },
{ 13269, 10, -3 },
{ 124221, 10, -4 },
{ 121951, 10, -4 },
{ 8769, 10, -3 },
{ 7922, 10, -3 },
{ 76951, 10, -4 },
{ 130421, 10, -4 },
{ 100421, 10, -4 },
{ 118397, 10, -4 },
{ 111494, 10, -4 },
{ 103397, 10, -4 },
{ 96494, 10, -4 }
},
y {
{ 40797, 10, -4 },
{ -50801, 10, -4 },
{ -25, 10, -2 },
{ 45801, 10, -4 },
{ -45801, 10, -4 },
{ 50801, 10, -4 },
{ -55801, 10, -4 },
{ 50801, 10, -4 },
{ -40801, 10, -4 },
{ 60801, 10, -4 },
{ -60801, 10, -4 },
{ 60801, 10, -4 },
{ -45801, 10, -4 },
{ 65801, 10, -4 },
{ -55801, 10, -4 },
{ 55801, 10, -4 },
{ -65801, 10, -4 },
{ 40801, 10, -4 },
{ -37141, 10, -4 },
{ 55802, 10, -4 },
{ 49066, 10, -4 },
{ -35801, 10, -4 },
{ -30801, 10, -4 },
{ 32141, 10, -4 },
{ -37141, 10, -4 },
{ 32141, 10, -4 },
{ -28481, 10, -4 },
{ 40801, 10, -4 },
{ -1982, 10, -3 },
{ 23481, 10, -4 },
{ -28481, 10, -4 },
{ 23481, 10, -4 },
{ -1982, 10, -3 },
{ 1482, 10, -3 },
{ -1982, 10, -3 },
{ 1482, 10, -3 },
{ -1116, 10, -3 },
{ 23481, 10, -4 },
{ -25, 10, -2 },
{ 616, 10, -3 },
{ -1116, 10, -3 },
{ 616, 10, -3 },
{ -25, 10, -2 },
{ 59725, 10, -4 },
{ 66627, 10, -4 },
{ -65551, 10, -4 },
{ -65551, 10, -4 },
{ 66627, 10, -4 },
{ 59725, 10, -4 },
{ -39975, 10, -4 },
{ -46878, 10, -4 },
{ 70551, 10, -4 },
{ 70551, 10, -4 },
{ -54725, 10, -4 },
{ -61627, 10, -4 },
{ 50432, 10, -4 },
{ 58901, 10, -4 },
{ 61171, 10, -4 },
{ -65801, 10, -4 },
{ -72001, 10, -4 },
{ -65801, 10, -4 },
{ 44787, 10, -4 },
{ -31772, 10, -4 },
{ 61171, 10, -4 },
{ 58903, 10, -4 },
{ 50433, 10, -4 },
{ 55171, 10, -4 },
{ 47989, 10, -4 },
{ 4296, 10, -3 },
{ -30432, 10, -4 },
{ -32701, 10, -4 },
{ -41171, 10, -4 },
{ -30801, 10, -4 },
{ -24601, 10, -4 },
{ -30801, 10, -4 },
{ 26772, 10, -4 },
{ -4251, 10, -3 },
{ 43901, 10, -4 },
{ 46171, 10, -4 },
{ 37701, 10, -4 },
{ -1672, 10, -3 },
{ -14451, 10, -4 },
{ -2292, 10, -3 },
{ 18111, 10, -4 },
{ -3385, 10, -3 },
{ 2885, 10, -3 },
{ -14451, 10, -4 },
{ 9451, 10, -4 },
{ -2519, 10, -3 },
{ 26581, 10, -4 },
{ 2885, 10, -3 },
{ 20381, 10, -4 },
{ 6, 10, -2 },
{ 2869, 10, -4 },
{ -56, 10, -2 },
{ 791, 10, -4 },
{ -1653, 10, -3 },
{ 12266, 10, -4 },
{ 8281, 10, -4 },
{ 3606, 10, -4 },
{ -379, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy
},
aid1 {
4,
5,
6,
7
},
aid2 {
18,
19,
16,
17
}
}
}
}
}
},
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 { 118, 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 3
},
{
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 12
},
{
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 '00000371F07C30000000000000000000000012240000000000003060
00000489000000000000001A00000000000E44A080020200000004008002204200000000002000
0008080000000808040200210002100004C00008A00380C0F00F80000000000000000000060000
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 "1-[(1E,3E,5E,7E)-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-tr
imethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenoxy]-3,7-dimethyl-n
ona-1,3,5,7-tetraenyl]-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptane"
},
{
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 "1-[(1E,3E,5E,7E)-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-tr
imethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenoxy]-3,7-dimethylno
na-1,3,5,7-tetraenyl]-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptane"
},
{
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 "1-[(1E,3E,5E,7E)-9-[(2E
,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4
.1.0]heptan-1-yl)nona-2,4,6,8-tetraenoxy]-3,7-dimethylnona-1,3,5,7-tetraenyl]-
2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptane"
},
{
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 "1-[(1E,3E,5E,7E)-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-tr
imethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenoxy]-3,7-dimethylno
na-1,3,5,7-tetraenyl]-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptane"
},
{
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 "1-[(1E,3E,5E,7E)-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-tr
imethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenoxy]-3,7-dimethyl-n
ona-1,3,5,7-tetraenyl]-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptane"
},
{
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 "1-[(1E,3E,5E,7E)-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-tr
imethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenoxy]-3,7-dimethyl-n
ona-1,3,5,7-tetraenyl]-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptane"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C40H58O3/c1-31(19-27-39-35(5,6)23-13-25-37(39,9)4
2-39)15-11-17-33(3)21-29-41-30-22-34(4)18-12-16-32(2)20-28-40-36(7,8)24-14-26-
38(40,10)43-40/h11-12,15-22,27-28H,13-14,23-26,29-30H2,1-10H3/b17-11+,18-12+,2
7-19+,28-20+,31-15+,32-16+,33-21+,34-22+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "USPNINRNZNTZPI-KSZOLTODSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 106, 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 "586.43859571"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C40H58O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "586.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=CCOCC=C(C)C=CC=C(C)C=CC12C(CCCC1(O2)C)(C)C)C=CC=C(C)C=
CC34C(CCCC3(O4)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(=C\COC/C=C(/C=C/C=C(/C=C/C12OC1(CCCC2(C)C)C)\C)\C)/C=C
/C=C(/C=C/C34OC3(CCCC4(C)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 { 343, 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 "586.43859571"
}
},
count {
heavy-atom 43,
atom-chiral 4,
atom-chiral-def 0,
atom-chiral-undef 4,
bond-chiral 8,
bond-chiral-def 8,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}