PC-Compounds ::= {
{
id {
id cid 69625719
},
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
},
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,
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,
9,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
21,
22,
22,
23,
24,
25,
25,
26,
26,
28,
29,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33
},
aid2 {
16,
27,
20,
28,
21,
29,
22,
30,
27,
28,
29,
30,
10,
11,
34,
35,
12,
36,
37,
13,
14,
15,
38,
16,
39,
40,
41,
42,
18,
19,
43,
44,
20,
21,
25,
45,
46,
47,
48,
49,
50,
23,
24,
23,
24,
51,
52,
26,
53,
27,
54,
31,
32,
33,
55,
56,
57,
58,
59,
60,
61,
62,
63
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 11,
ltop 9,
lbottom 14,
right 13,
rtop 39,
rbottom 16,
parity opposite,
type planar
},
planar {
left 25,
ltop 17,
lbottom 53,
right 26,
rtop 54,
rbottom 27,
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
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 91403, 10, -4 },
{ 95388, 10, -4 },
{ 87162, 10, -4 },
{ 83176, 10, -4 },
{ 103312, 10, -4 },
{ 85991, 10, -4 },
{ 75062, 10, -4 },
{ 66592, 10, -4 },
{ 68862, 10, -4 },
{ 69841, 10, -4 },
{ 65856, 10, -4 },
{ 109703, 10, -4 },
{ 111972, 10, -4 },
{ 103503, 10, -4 },
{ 92382, 10, -4 },
{ 83913, 10, -4 },
{ 86182, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 49272, 10, -4 },
{ 68671, 10, -4 },
{ 92382, 10, -4 },
{ 94651, 10, -4 },
{ 86182, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 39781, 10, -4 },
{ 45981, 10, -4 },
{ 52181, 10, -4 }
},
y {
{ 75, 10, -2 },
{ -225, 10, -2 },
{ -225, 10, -2 },
{ -525, 10, -2 },
{ 75, 10, -2 },
{ -375, 10, -2 },
{ -375, 10, -2 },
{ -525, 10, -2 },
{ 375, 10, -2 },
{ 475, 10, -2 },
{ 325, 10, -2 },
{ 525, 10, -2 },
{ 225, 10, -2 },
{ 375, 10, -2 },
{ 625, 10, -2 },
{ 175, 10, -2 },
{ -225, 10, -2 },
{ 675, 10, -2 },
{ 675, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ -425, 10, -2 },
{ -375, 10, -2 },
{ -375, 10, -2 },
{ -125, 10, -2 },
{ -75, 10, -2 },
{ 25, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ -575, 10, -2 },
{ -225, 10, -2 },
{ -225, 10, -2 },
{ -675, 10, -2 },
{ 31674, 10, -4 },
{ 38577, 10, -4 },
{ 53326, 10, -4 },
{ 46423, 10, -4 },
{ 494, 10, -2 },
{ 194, 10, -2 },
{ 42869, 10, -4 },
{ 406, 10, -2 },
{ 32131, 10, -4 },
{ 23326, 10, -4 },
{ 16423, 10, -4 },
{ 62131, 10, -4 },
{ 706, 10, -2 },
{ 72869, 10, -4 },
{ 72869, 10, -4 },
{ 706, 10, -2 },
{ 62131, 10, -4 },
{ -406, 10, -2 },
{ -406, 10, -2 },
{ -94, 10, -2 },
{ -106, 10, -2 },
{ -27869, 10, -4 },
{ -194, 10, -2 },
{ -17131, 10, -4 },
{ -17131, 10, -4 },
{ -194, 10, -2 },
{ -27869, 10, -4 },
{ -675, 10, -2 },
{ -737, 10, -2 },
{ -675, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
17,
20,
21,
22,
22
},
aid2 {
20,
21,
23,
24,
23,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 762, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 14
},
{
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 "2021.10.14"
},
value binary '00000371E0783C000000000000000000000000000000000000003000
00000000000000010000001A00000000000C04A09802320E80000400880220D208000208002020
000888000608C80C272284311A823A20A5C01508A98780E02C0E20000008000800004000001000
100000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2E)-3,7-dimethylocta-2,6-dienyl]
(E)-3-(2,4,6-triacetoxyphenyl)prop-2-enoate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(E)-3-(2,4,6-triacetyloxyphenyl)-2-propenoic acid
[(2E)-3,7-dimethylocta-2,6-dienyl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2E)-3,7-dimethylocta-2,6-dienyl]
(E)-3-(2,4,6-triacetyloxyphenyl)prop-2-enoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2E)-3,7-dimethylocta-2,6-dienyl]
(E)-3-(2,4,6-triacetyloxyphenyl)prop-2-enoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2E)-3,7-dimethylocta-2,6-dienyl]
(E)-3-(2,4,6-triacetyloxyphenyl)prop-2-enoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(E)-3-(2,4,6-triacetoxyphenyl)acrylic acid
[(2E)-3,7-dimethylocta-2,6-dienyl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C25H30O8/c1-16(2)8-7-9-17(3)12-13-30-25(29)11-10-
22-23(32-19(5)27)14-21(31-18(4)26)15-24(22)33-20(6)28/h8,10-12,14-15H,7,9,13H2
,1-6H3/b11-10+,17-12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZAWQMIPTJUKMBR-SXSSDGSKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 48, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "458.19406791"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H30O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "458.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=CCCC(=CCOC(=O)C=CC1=C(C=C(C=C1OC(=O)C)OC(=O)C)OC(=O)C)
C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=CCC/C(=C/COC(=O)/C=C/C1=C(C=C(C=C1OC(=O)C)OC(=O)C)OC(=
O)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 "2021.10.14"
},
value fval { 105, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "458.19406791"
}
},
count {
heavy-atom 33,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}