PC-Compounds ::= {
{
id {
id cid 16758013
},
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,
33,
34,
34,
36,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
41,
41,
41,
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,
32,
29,
42,
35,
79,
35,
42,
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,
33,
35,
30,
34,
37,
64,
65,
36,
38,
39,
66,
67,
68,
36,
69,
70,
40,
71,
41,
72,
73,
74,
75,
76,
43,
44,
46,
77,
78,
45,
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,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
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 32,
above 5,
top 36,
bottom 38,
below 39,
parity any,
type tetrahedral
},
planar {
left 25,
ltop 19,
lbottom 63,
right 28,
rtop 33,
rbottom 35,
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 {
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{ 78327, 10, -4 },
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{ 2, 10, 0 },
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{ 14674, 10, -4 }
},
y {
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{ 7983, 10, -4 },
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{ 22389, 10, -4 },
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{ -29612, 10, -4 },
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{ -29751, 10, -4 },
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{ 42388, 10, -4 },
{ 42389, 10, -4 },
{ 12983, 10, -4 },
{ -3848, 10, -3 },
{ -38618, 10, -4 },
{ -47347, 10, -4 },
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{ 8938, 10, -4 },
{ 17422, 10, -4 },
{ -522, 10, -3 },
{ -11435, 10, -4 },
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{ 375, 10, -2 },
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{ -2148, 10, -4 },
{ -18769, 10, -4 },
{ 24289, 10, -4 },
{ -35732, 10, -4 },
{ -31652, 10, -4 },
{ -32648, 10, -4 },
{ -348, 10, -2 },
{ -263, 10, -2 },
{ -23631, 10, -4 },
{ -27711, 10, -4 },
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{ -44322, 10, -4 },
{ -52759, 10, -4 },
{ -50372, 10, -4 },
{ -26854, 10, -4 },
{ -24702, 10, -4 },
{ -33202, 10, -4 }
},
style {
annotation {
wedge-up,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy
},
aid1 {
10,
11,
12,
15,
23,
23,
24,
26,
27,
29,
32
},
aid2 {
2,
14,
19,
14,
24,
26,
27,
29,
30,
30,
39
}
}
}
}
}
},
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 '00000371F07C3C000000000000000000000000000001200000003460
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)-6-acetoxy-10,21,21-trimethyl-5-(3-methylbut-2-
enyl)-10-(4-methylpent-3-enyl)-14,18-dioxo-3,11,20-trioxahexacyclo[15.4.1.02,1
5.02,19.04,13.07,12]docosa-4(13),5,7(12),8,15-pentaen-19-yl]-2-methyl-but-2-en
oic 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)-6-acetyloxy-10,21,21-trimethyl-5-(3-methylbut-
2-enyl)-10-(4-methylpent-3-enyl)-14,18-dioxo-3,11,20-trioxahexacyclo[15.4.1.02
,15.02,19.04,13.07,12]docosa-4(13),5,7(12),8,15-pentaen-19-yl]-2-methyl-2-bute
noic 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)-6-acetyloxy-10,21,21-trimethyl-5
-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-14,18-dioxo-3,11,20-trioxahexac
yclo[15.4.1.02,15.02,19.04,13.07,12]docosa-4(13),5,7(12),8,15-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)-6-acetyloxy-10,21,21-trimethyl-5-(3-methylbut-
2-enyl)-10-(4-methylpent-3-enyl)-14,18-dioxo-3,11,20-trioxahexacyclo[15.4.1.02
,15.02,19.04,13.07,12]docosa-4(13),5,7(12),8,15-pentaen-19-yl]-2-methylbut-2-e
noic 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)-6-acetyloxy-10,21,21-trimethyl-5-(3-methylbut-
2-enyl)-10-(4-methylpent-3-enyl)-14,18-bis(oxidanylidene)-3,11,20-trioxahexacy
clo[15.4.1.02,15.02,19.04,13.07,12]docosa-4(13),5,7(12),8,15-pentaen-19-yl]-2-
methyl-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)-6-acetoxy-14,18-diketo-10,21,21-trimethyl-5-(3
-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-3,11,20-trioxahexacyclo[15.4.1.02,
15.02,19.04,13.07,12]docosa-4(13),5,7(12),8,15-pentaen-19-yl]-2-methyl-but-2-e
noic 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(46-24(
6)41)26(13-12-22(3)4)34-30(33(27)47-38)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 "RIFZOYVQOFHOCS-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)C3=C(C(=C2OC(=O)C)CC=C(C)C)OC45C6CC(C
=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)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)C3=C(C(=C2OC(=O)C)CC=C(C)C)O[C@]45C6C
C(C=C4C3=O)C(=O)C5(OC6(C)C)C/C=C(\C)/C(=O)O)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
}
}
}