PC-Compounds ::= {
{
id {
id cid 441298
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
11,
11,
11,
12,
12,
12,
13,
14,
14,
14,
15,
16,
17,
17,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39
},
aid2 {
10,
15,
59,
13,
16,
6,
7,
11,
12,
10,
13,
16,
9,
14,
40,
9,
10,
15,
17,
41,
42,
19,
43,
44,
45,
46,
47,
18,
22,
48,
49,
18,
20,
23,
50,
51,
21,
24,
52,
53,
25,
26,
54,
29,
55,
56,
27,
57,
28,
58,
30,
60,
61,
62,
63,
64,
65,
66,
31,
32,
34,
35,
33,
67,
36,
37,
68,
69,
70,
71,
72,
73,
38,
39,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91
},
order {
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 7,
bottom 11,
below 12,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 13,
bottom 10,
below 16,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 14,
bottom 9,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 9,
top 10,
bottom 15,
below 17,
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,
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
},
conformers {
{
x {
{ 64837, 10, -4 },
{ 96966, 10, -4 },
{ 95318, 10, -4 },
{ 63835, 10, -4 },
{ 62405, 10, -4 },
{ 74615, 10, -4 },
{ 54115, 10, -4 },
{ 77204, 10, -4 },
{ 56871, 10, -4 },
{ 69837, 10, -4 },
{ 5771, 10, -3 },
{ 69096, 10, -4 },
{ 87332, 10, -4 },
{ 44718, 10, -4 },
{ 9152, 10, -3 },
{ 72027, 10, -4 },
{ 79792, 10, -4 },
{ 95104, 10, -4 },
{ 6301, 10, -3 },
{ 79098, 10, -4 },
{ 104763, 10, -4 },
{ 37057, 10, -4 },
{ 89451, 10, -4 },
{ 58315, 10, -4 },
{ 7651, 10, -3 },
{ 8729, 10, -3 },
{ 2766, 10, -3 },
{ 92039, 10, -4 },
{ 111834, 10, -4 },
{ 63614, 10, -4 },
{ 2, 10, 0 },
{ 25924, 10, -4 },
{ 121493, 10, -4 },
{ 84968, 10, -4 },
{ 101698, 10, -4 },
{ 58919, 10, -4 },
{ 73608, 10, -4 },
{ 128564, 10, -4 },
{ 124081, 10, -4 },
{ 53359, 10, -4 },
{ 56821, 10, -4 },
{ 50728, 10, -4 },
{ 52825, 10, -4 },
{ 53103, 10, -4 },
{ 64489, 10, -4 },
{ 73245, 10, -4 },
{ 73704, 10, -4 },
{ 39968, 10, -4 },
{ 47818, 10, -4 },
{ 79251, 10, -4 },
{ 73615, 10, -4 },
{ 67895, 10, -4 },
{ 67617, 10, -4 },
{ 83084, 10, -4 },
{ 102143, 10, -4 },
{ 109842, 10, -4 },
{ 38134, 10, -4 },
{ 93835, 10, -4 },
{ 103158, 10, -4 },
{ 52119, 10, -4 },
{ 70521, 10, -4 },
{ 74905, 10, -4 },
{ 82499, 10, -4 },
{ 83734, 10, -4 },
{ 92368, 10, -4 },
{ 90846, 10, -4 },
{ 110229, 10, -4 },
{ 23985, 10, -4 },
{ 1525, 10, -3 },
{ 16015, 10, -4 },
{ 19818, 10, -4 },
{ 24847, 10, -4 },
{ 3203, 10, -3 },
{ 89352, 10, -4 },
{ 80584, 10, -4 },
{ 80584, 10, -4 },
{ 103303, 10, -4 },
{ 107687, 10, -4 },
{ 100094, 10, -4 },
{ 53445, 10, -4 },
{ 56009, 10, -4 },
{ 64394, 10, -4 },
{ 73824, 10, -4 },
{ 79804, 10, -4 },
{ 73392, 10, -4 },
{ 132948, 10, -4 },
{ 132948, 10, -4 },
{ 12418, 10, -3 },
{ 118093, 10, -4 },
{ 125686, 10, -4 },
{ 13007, 10, -3 }
},
y {
{ 3488, 10, -3 },
{ 22804, 10, -4 },
{ -723, 10, -3 },
{ -866, 10, -3 },
{ -1922, 10, -4 },
{ 6734, 10, -4 },
{ 367, 10, -3 },
{ 16394, 10, -4 },
{ 13282, 10, -4 },
{ 2622, 10, -3 },
{ -10752, 10, -4 },
{ -9354, 10, -4 },
{ -1212, 10, -4 },
{ 25, 10, -3 },
{ 14417, 10, -4 },
{ -2925, 10, -4 },
{ 26053, 10, -4 },
{ 5081, 10, -4 },
{ -19232, 10, -4 },
{ -9996, 10, -4 },
{ 2493, 10, -4 },
{ 6677, 10, -4 },
{ 28641, 10, -4 },
{ -28062, 10, -4 },
{ -19655, 10, -4 },
{ -15732, 10, -4 },
{ 3257, 10, -4 },
{ 383, 10, -2 },
{ 9564, 10, -4 },
{ -36542, 10, -4 },
{ 9685, 10, -4 },
{ -6591, 10, -4 },
{ 6976, 10, -4 },
{ 45371, 10, -4 },
{ 40889, 10, -4 },
{ -45371, 10, -4 },
{ -36193, 10, -4 },
{ 14047, 10, -4 },
{ -2683, 10, -4 },
{ -2484, 10, -4 },
{ 19482, 10, -4 },
{ 1412, 10, -3 },
{ -6934, 10, -4 },
{ -149, 10, -2 },
{ -13502, 10, -4 },
{ -13961, 10, -4 },
{ -5205, 10, -4 },
{ -3736, 10, -4 },
{ -512, 10, -3 },
{ 32229, 10, -4 },
{ 26593, 10, -4 },
{ -23049, 10, -4 },
{ -15084, 10, -4 },
{ -5246, 10, -4 },
{ -3126, 10, -4 },
{ -1063, 10, -4 },
{ 12783, 10, -4 },
{ 24257, 10, -4 },
{ 22479, 10, -4 },
{ -28278, 10, -4 },
{ -1805, 10, -3 },
{ -25644, 10, -4 },
{ -2126, 10, -3 },
{ -2081, 10, -3 },
{ -19288, 10, -4 },
{ -10653, 10, -4 },
{ 15553, 10, -4 },
{ 14435, 10, -4 },
{ 1367, 10, -3 },
{ 4936, 10, -4 },
{ -5514, 10, -4 },
{ -12697, 10, -4 },
{ -7667, 10, -4 },
{ 49756, 10, -4 },
{ 49756, 10, -4 },
{ 40988, 10, -4 },
{ 349, 10, -2 },
{ 42493, 10, -4 },
{ 46877, 10, -4 },
{ -42461, 10, -4 },
{ -50846, 10, -4 },
{ -48282, 10, -4 },
{ -42389, 10, -4 },
{ -35977, 10, -4 },
{ -29997, 10, -4 },
{ 9663, 10, -4 },
{ 18431, 10, -4 },
{ 18431, 10, -4 },
{ -4288, 10, -4 },
{ -8672, 10, -4 },
{ -1079, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
5,
6,
7,
8
},
aid2 {
12,
16,
14,
17
}
}
}
}
}
},
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 { 114, 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 "2021.10.14"
},
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 11
},
{
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 '00000371F07C38000000000000000000000000000000000000003040
00000000100000000000001A00000800000F048080000200000002008802A05200000000002020
0000080100004800001608010000400004A00008010388CCF08F80000000000000008000040000
200000000000000000'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 "(1R,5R,7S,8R)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-
enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9
-dione"
},
{
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 "(1R,5R,7S,8R)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-
enyl)-1-(2-methyl-1-oxopropyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-
2,9-dione"
},
{
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 "(1R,5R,7S,8R)-4-hydroxy-8-meth
yl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl
)bicyclo[3.3.1]non-3-ene-2,9-dione"
},
{
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 "(1R,5R,7S,8R)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-
enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9
-dione"
},
{
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 "(1R,5R,7S,8R)-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4
-methylpent-3-enyl)-1-(2-methylpropanoyl)-4-oxidanyl-bicyclo[3.3.1]non-3-ene-2
,9-dione"
},
{
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 "(1R,5R,7S,8R)-4-hydroxy-1-isobutyryl-8-methyl-3,5,7-tris(3
-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)2
1-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13
-15,18,26-27,37H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KGSZHKRKHXOAMG-HQKKAZOISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 96, 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 "536.38656014"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C35H52O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "536.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)C(=O)C12C(=O)C(=C(C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)
CC=C(C)C)O)CC=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(C)C(=O)[C@]12C(=O)C(=C([C@](C1=O)(C[C@@H]([C@@]2(C)CCC=
C(C)C)CC=C(C)C)CC=C(C)C)O)CC=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 { 714, 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 "536.38656014"
}
},
count {
heavy-atom 39,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 6
}
}
}