PC-Compounds ::= {
{
id {
id cid 16758035
},
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
},
element {
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
6,
6,
7,
7,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
23,
23,
24,
25,
25,
26,
26,
27,
28,
28,
29,
30,
31,
31,
31,
32,
32,
32,
33,
33,
35,
35,
35,
36,
36,
37,
38,
38,
38,
39,
40,
40,
40,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
47,
47,
48,
48,
48,
49,
49,
49
},
aid2 {
12,
13,
10,
23,
17,
22,
27,
39,
29,
35,
34,
77,
34,
39,
11,
12,
16,
13,
14,
50,
17,
19,
20,
21,
15,
51,
52,
17,
18,
53,
18,
22,
54,
25,
55,
56,
57,
58,
59,
60,
61,
62,
24,
24,
26,
27,
28,
63,
29,
31,
30,
32,
34,
30,
33,
36,
64,
65,
66,
67,
68,
37,
69,
37,
38,
40,
41,
70,
71,
42,
72,
73,
43,
74,
75,
76,
44,
45,
46,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
47,
89,
48,
49,
90,
91,
92,
93,
94,
95
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
double,
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,
double,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 2,
top 11,
bottom 12,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 13,
bottom 14,
below 50,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 10,
bottom 17,
below 19,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 14,
top 17,
bottom 18,
below 53,
parity any,
type tetrahedral
},
tetrahedral {
center 35,
above 6,
top 37,
bottom 38,
below 40,
parity any,
type tetrahedral
},
planar {
left 25,
ltop 19,
lbottom 63,
right 28,
rtop 32,
rbottom 34,
parity same,
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
},
conformers {
{
x {
{ 114875, 10, -4 },
{ 100776, 10, -4 },
{ 140753, 10, -4 },
{ 100776, 10, -4 },
{ 85513, 10, -4 },
{ 69278, 10, -4 },
{ 97537, 10, -4 },
{ 114069, 10, -4 },
{ 68192, 10, -4 },
{ 108407, 10, -4 },
{ 116038, 10, -4 },
{ 116245, 10, -4 },
{ 122512, 10, -4 },
{ 12367, 10, -3 },
{ 12367, 10, -3 },
{ 108407, 10, -4 },
{ 131128, 10, -4 },
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{ 132376, 10, -4 },
{ 100776, 10, -4 },
{ 93144, 10, -4 },
{ 93144, 10, -4 },
{ 103504, 10, -4 },
{ 85513, 10, -4 },
{ 85513, 10, -4 },
{ 110278, 10, -4 },
{ 77882, 10, -4 },
{ 77882, 10, -4 },
{ 85513, 10, -4 },
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{ 29999, 10, -4 },
{ 2, 10, 0 },
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{ 12579, 10, -3 },
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{ 13801, 10, -4 },
{ 19914, 10, -4 },
{ 29467, 10, -4 },
{ 37904, 10, -4 },
{ 4029, 10, -3 }
},
y {
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{ 1445, 10, -4 },
{ -285, 10, -2 },
{ -285, 10, -2 },
{ 343, 10, -4 },
{ 37583, 10, -4 },
{ 4275, 10, -3 },
{ -285, 10, -2 },
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{ -876, 10, -4 },
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{ 9306, 10, -4 },
{ -5282, 10, -4 },
{ -14094, 10, -4 },
{ -14094, 10, -4 },
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{ -185, 10, -2 },
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{ 16069, 10, -4 },
{ 7665, 10, -4 },
{ -185, 10, -2 },
{ -5282, 10, -4 },
{ -14094, 10, -4 },
{ 18494, 10, -4 },
{ -876, 10, -4 },
{ -185, 10, -2 },
{ 2585, 10, -3 },
{ -5282, 10, -4 },
{ -14094, 10, -4 },
{ 9124, 10, -4 },
{ 23661, 10, -4 },
{ -19719, 10, -4 },
{ 35394, 10, -4 },
{ -4549, 10, -4 },
{ 14124, 10, -4 },
{ -14828, 10, -4 },
{ -441, 10, -3 },
{ -335, 10, -2 },
{ 418, 10, -3 },
{ 24124, 10, -4 },
{ -13, 10, -1 },
{ -435, 10, -2 },
{ 29124, 10, -4 },
{ 29124, 10, -4 },
{ -12862, 10, -4 },
{ -21452, 10, -4 },
{ -21313, 10, -4 },
{ -3018, 10, -3 },
{ 6, 10, -2 },
{ -6359, 10, -4 },
{ 544, 10, -4 },
{ -18485, 10, -4 },
{ -247, 10, -2 },
{ 8155, 10, -4 },
{ 2756, 10, -4 },
{ 11502, 10, -4 },
{ 20262, 10, -4 },
{ 20636, 10, -4 },
{ 1549, 10, -4 },
{ 6648, 10, -4 },
{ 13781, 10, -4 },
{ 1985, 10, -3 },
{ 8047, 10, -4 },
{ 1495, 10, -3 },
{ 17612, 10, -4 },
{ 22305, 10, -4 },
{ 29711, 10, -4 },
{ -25914, 10, -4 },
{ 11024, 10, -4 },
{ -18002, 10, -4 },
{ 168, 10, -3 },
{ -2209, 10, -4 },
{ 7205, 10, -4 },
{ 9592, 10, -4 },
{ 1155, 10, -4 },
{ 435, 10, -2 },
{ -1909, 10, -3 },
{ -15201, 10, -4 },
{ -435, 10, -2 },
{ -497, 10, -2 },
{ -435, 10, -2 },
{ 34493, 10, -4 },
{ 32224, 10, -4 },
{ 23754, 10, -4 },
{ 23754, 10, -4 },
{ 32224, 10, -4 },
{ 34493, 10, -4 },
{ -745, 10, -3 },
{ -15114, 10, -4 },
{ -21227, 10, -4 },
{ -27513, 10, -4 },
{ -33206, 10, -4 },
{ -35592, 10, -4 },
{ -27155, 10, -4 }
},
style {
annotation {
wedge-down,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy
},
aid1 {
10,
11,
12,
15,
23,
23,
24,
26,
27,
29,
35
},
aid2 {
2,
14,
19,
14,
24,
26,
27,
29,
30,
30,
40
}
}
}
}
}
},
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 { 16, 10, 2 }
},
{
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 9
},
{
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 1
},
{
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 10
},
{
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 '00000371F07C3C000000000000000000000000000001200000003440
81020480000000910000001A00000800000D44809800020E800006008802A0D208020208002420
000888014408C80D273684351E827B60A5E0150AB9878AEEFCEEA000020800080000C000061000
308000000000000000'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 "(E)-4-[(2R)-12-acetoxy-8,21,21-trimethyl-5-(3-methylbut-2-
enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.
02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methyl-but-2-enoic
acid"
},
{
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 "(E)-4-[(2R)-12-acetyloxy-8,21,21-trimethyl-5-(3-methylbut-
2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,1
5.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methyl-2-butenoic
acid"
},
{
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 "(E)-4-[(2R)-12-acetyloxy-8,21,21-trimethyl-5
-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyc
lo[15.4.1.02,15.02,19.04,13.06,11]
docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoic acid"
},
{
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 "(E)-4-[(2R)-12-acetyloxy-8,21,21-trimethyl-5-(3-methylbut-
2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,1
5.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoic
acid"
},
{
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 "(E)-4-[(2R)-12-acetyloxy-8,21,21-trimethyl-5-(3-methylbut-
2-enyl)-8-(4-methylpent-3-enyl)-14,18-bis(oxidanylidene)-3,7,20-trioxahexacycl
o[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methy
l-but-2-enoic acid"
},
{
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 "(E)-4-[(2R)-12-acetoxy-14,18-diketo-8,21,21-trimethyl-5-(3
-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15
.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methyl-but-2-enoic
acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C40H46O9/c1-21(2)11-10-16-38(9)17-15-27-32(47-38)
26(13-12-22(3)4)34-30(33(27)46-24(6)41)31(42)28-19-25-20-29-37(7,8)49-39(35(25
)43,40(28,29)48-34)18-14-23(5)36(44)45/h11-12,14-15,17,19,25,29H,10,13,16,18,2
0H2,1-9H3,(H,44,45)/b23-14+/t25?,29?,38?,39?,40-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "REDMIYQFNIRTDF-WIKVJIRTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 69, 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 "670.31418304"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C40H46O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "670.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=CCCC1(C=CC2=C(O1)C(=C3C(=C2OC(=O)C)C(=O)C4=CC5CC6C4(O3
)C(C5=O)(OC6(C)C)CC=C(C)C(=O)O)CC=C(C)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 "CC(=CCCC1(C=CC2=C(O1)C(=C3C(=C2OC(=O)C)C(=O)C4=CC5CC6[C@]4
(O3)C(C5=O)(OC6(C)C)C/C=C(\C)/C(=O)O)CC=C(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 { 125, 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 "670.31418304"
}
},
count {
heavy-atom 49,
atom-chiral 5,
atom-chiral-def 1,
atom-chiral-undef 4,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}