PC-Compounds ::= {
{
id {
id cid 5471086
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32
},
aid2 {
5,
49,
9,
26,
33,
33,
6,
7,
34,
8,
10,
35,
9,
11,
36,
13,
37,
38,
12,
39,
40,
41,
42,
43,
44,
14,
15,
45,
46,
47,
48,
50,
51,
52,
16,
53,
19,
20,
18,
22,
23,
54,
21,
55,
56,
21,
57,
58,
59,
60,
61,
24,
62,
63,
64,
65,
25,
27,
30,
66,
67,
28,
29,
68,
28,
69,
70,
31,
71,
72,
73,
74,
75,
32,
76,
33,
77
},
order {
single,
single,
double,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 1,
top 7,
bottom 6,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 10,
bottom 8,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 9,
bottom 11,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 9,
top 15,
bottom 14,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 18,
top 23,
bottom 22,
below 54,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 3,
top 28,
bottom 29,
below 68,
parity clockwise,
type tetrahedral
},
planar {
left 15,
ltop 12,
lbottom 53,
right 16,
rtop 20,
rbottom 19,
parity opposite,
type planar
},
planar {
left 19,
ltop 16,
lbottom 57,
right 21,
rtop 61,
rbottom 18,
parity opposite,
type planar
},
planar {
left 22,
ltop 17,
lbottom 62,
right 24,
rtop 27,
rbottom 25,
parity opposite,
type planar
},
planar {
left 27,
ltop 24,
lbottom 69,
right 28,
rtop 70,
rbottom 26,
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
},
conformers {
{
x {
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 120632, 10, -4 },
{ 137953, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 111972, 10, -4 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 77331, 10, -4 },
{ 120632, 10, -4 },
{ 129292, 10, -4 },
{ 129292, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 19264, 10, -4 },
{ 23249, 10, -4 },
{ 4579, 10, -3 },
{ 48059, 10, -4 },
{ 3959, 10, -3 },
{ 5445, 10, -3 },
{ 5672, 10, -3 },
{ 4825, 10, -3 },
{ 5135, 10, -3 },
{ 31569, 10, -4 },
{ 25369, 10, -4 },
{ 19169, 10, -4 },
{ 2, 10, 0 },
{ 6311, 10, -3 },
{ 6538, 10, -3 },
{ 5691, 10, -3 },
{ 45981, 10, -4 },
{ 77331, 10, -4 },
{ 62565, 10, -4 },
{ 6655, 10, -3 },
{ 54641, 10, -4 },
{ 71771, 10, -4 },
{ 7404, 10, -3 },
{ 65571, 10, -4 },
{ 7404, 10, -3 },
{ 71962, 10, -4 },
{ 89091, 10, -4 },
{ 9136, 10, -3 },
{ 82891, 10, -4 },
{ 88112, 10, -4 },
{ 92097, 10, -4 },
{ 111972, 10, -4 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 109851, 10, -4 },
{ 105866, 10, -4 },
{ 74231, 10, -4 },
{ 71962, 10, -4 },
{ 80431, 10, -4 },
{ 120632, 10, -4 },
{ 134662, 10, -4 }
},
y {
{ 3, 10, 0 },
{ 15, 10, -1 },
{ -45, 10, -1 },
{ -45, 10, -1 },
{ 35, 10, -1 },
{ 45, 10, -1 },
{ 3, 10, 0 },
{ 5, 10, 0 },
{ 2, 10, 0 },
{ 5, 10, 0 },
{ 35, 10, -1 },
{ 15, 10, -1 },
{ 6, 10, 0 },
{ 2, 10, 0 },
{ 5, 10, -1 },
{ 0, 10, 0 },
{ -3, 10, 0 },
{ -25, 10, -1 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ -15, 10, -1 },
{ -4, 10, 0 },
{ -25, 10, -1 },
{ -45, 10, -1 },
{ -55, 10, -1 },
{ -4, 10, 0 },
{ -4, 10, 0 },
{ -45, 10, -1 },
{ -3, 10, 0 },
{ -6, 10, 0 },
{ -25, 10, -1 },
{ -3, 10, 0 },
{ -4, 10, 0 },
{ 288, 10, -2 },
{ 512, 10, -2 },
{ 362, 10, -2 },
{ 51077, 10, -4 },
{ 44174, 10, -4 },
{ 44631, 10, -4 },
{ 531, 10, -2 },
{ 55369, 10, -4 },
{ 29631, 10, -4 },
{ 381, 10, -2 },
{ 40369, 10, -4 },
{ 212, 10, -2 },
{ 6, 10, 0 },
{ 662, 10, -2 },
{ 6, 10, 0 },
{ 331, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 25369, 10, -4 },
{ 19, 10, -2 },
{ -238, 10, -2 },
{ -23923, 10, -4 },
{ -30826, 10, -4 },
{ -131, 10, -2 },
{ -369, 10, -4 },
{ 81, 10, -2 },
{ 10369, 10, -4 },
{ -119, 10, -2 },
{ -431, 10, -2 },
{ -30369, 10, -4 },
{ -219, 10, -2 },
{ -19631, 10, -4 },
{ -60826, 10, -4 },
{ -53923, 10, -4 },
{ -462, 10, -2 },
{ -338, 10, -2 },
{ -512, 10, -2 },
{ -24174, 10, -4 },
{ -31077, 10, -4 },
{ -54631, 10, -4 },
{ -631, 10, -2 },
{ -65369, 10, -4 },
{ -188, 10, -2 },
{ -269, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
5,
6,
7,
12,
17,
26
},
aid2 {
1,
10,
11,
14,
23,
28
}
}
}
}
}
},
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 { 783, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 1
},
{
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 13
},
{
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 '00000371F07838000000000000000000000000000000000000002000
00000000000000000000001A00000800000D14A080020208000006008802A0D208000000002000
0008080100004808141600210002500004E00008A1838888C00E00000000000000000000000000
000000000000000000'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 "(2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydrox
y-5,9,11,13,15-pentamethyl-12-oxo-heptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyra
n-6-one"
},
{
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 "(2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydrox
y-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran
-6-one"
},
{
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 "(2R)-2-[(1E,3Z,5R,7E,9<
I>E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-5,9,11
,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one"
},
{
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 "(2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydrox
y-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran
-6-one"
},
{
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 "(2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-5,9,11,13
,15-pentamethyl-14-oxidanyl-12-oxidanylidene-heptadeca-1,3,7,9-tetraenyl]-2,3-
dihydropyran-6-one"
},
{
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 "(2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydrox
y-12-keto-5,9,11,13,15-pentamethyl-heptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyr
an-6-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C29H44O4/c1-8-22(5)28(31)24(7)29(32)23(6)18-20(3)
12-10-13-21(4)19-25(9-2)16-17-26-14-11-15-27(30)33-26/h10-12,15-19,21-24,26,28
,31H,8-9,13-14H2,1-7H3/b12-10+,17-16+,20-18+,25-19-/t21-,22+,23-,24+,26-,28-/m
1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QPJTWGLLJWBDQW-KMMMXHTBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 75, 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 "456.32395988"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C29H44O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "456.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(C)C(C(C)C(=O)C(C)C=C(C)C=CCC(C)C=C(CC)C=CC1CC=CC(=O)O1
)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC[C@H](C)[C@H]([C@H](C)C(=O)[C@H](C)/C=C(\C)/C=C/C[C@@H](
C)/C=C(/CC)\C=C\[C@H]1CC=CC(=O)O1)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 636, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "456.32395988"
}
},
count {
heavy-atom 33,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}