PC-Compounds ::= {
{
id {
id cid 16149602
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
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20,
21,
22,
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27,
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29,
30,
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32,
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109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123
},
element {
o,
o,
o,
o,
c,
c,
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c,
c,
c,
c,
c,
c,
c,
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h,
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h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
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1,
2,
2,
3,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
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10,
11,
11,
12,
12,
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13,
14,
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16,
16,
16,
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17,
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20,
20,
21,
22,
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22,
23,
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30,
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31,
31,
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60,
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67,
68,
69,
70,
72,
72,
73,
73,
74,
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76,
76,
76,
77,
77,
77,
78,
78,
78,
79,
79,
79,
80,
80,
80,
81,
81,
81,
82,
82,
83,
83,
84,
84,
85,
85,
86,
86,
87,
87,
88,
88,
89,
89,
90,
91,
92,
93
},
aid2 {
28,
78,
29,
79,
28,
29,
6,
7,
8,
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7,
10,
11,
28,
29,
12,
18,
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14,
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24,
15,
25,
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22,
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38,
39,
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46,
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45,
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44,
57,
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59,
52,
53,
54,
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47,
52,
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72,
94,
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73,
96,
97,
64,
62,
65,
63,
57,
69,
68,
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66,
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74,
98,
99,
75,
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101,
64,
66,
65,
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69,
68,
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71,
71,
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71,
74,
76,
75,
77,
102,
103,
80,
104,
105,
81,
106,
107,
82,
108,
109,
83,
110,
111,
84,
112,
113,
85,
114,
115,
86,
88,
87,
89,
90,
92,
91,
93,
90,
116,
91,
117,
92,
118,
93,
119,
120,
121,
122,
123
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
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single,
single,
single,
double,
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double,
single,
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single,
single,
single
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
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11,
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100,
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108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123
},
conformers {
{
x {
{ 121875, 10, -4 },
{ 75, 10, -1 },
{ 140625, 10, -4 },
{ 75, 10, -1 },
{ 75, 10, -1 },
{ 105, 10, -1 },
{ 125, 10, -1 },
{ 46875, 10, -4 },
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{ 225, 10, -2 },
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{ 118605, 10, -4 },
{ 40775, 10, -4 },
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{ -727, 10, -3 }
},
y {
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{ -8, 10, 0 },
{ -415, 10, -2 },
{ -58, 10, -1 },
{ -6, 10, 0 },
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{ -1015, 10, -2 },
{ -1, 10, 1 },
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{ -1415, 10, -2 },
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{ -118, 10, -1 },
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{ -14, 10, 0 },
{ -18, 10, 0 },
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{ -16, 10, 0 },
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{ -1435, 10, -2 },
{ -158, 10, -1 },
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{ -1635, 10, -2 },
{ -1635, 10, -2 },
{ -1635, 10, -2 },
{ -158, 10, -1 },
{ -198, 10, -1 },
{ -2015, 10, -2 },
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{ -198, 10, -1 },
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{ -178, 10, -1 },
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{ -2, 10, 1 },
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{ -2, 10, 1 },
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{ -1015, 10, -2 },
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{ -198, 10, -1 },
{ -1235, 10, -2 },
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{ -435, 10, -2 },
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{ -142388, 10, -4 },
{ -57395, 10, -4 },
{ -165723, 10, -4 },
{ -92752, 10, -4 },
{ -157807, 10, -4 },
{ -80405, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
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aromatic,
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aromatic,
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aromatic,
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aromatic
},
aid1 {
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
18,
18,
19,
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25,
26,
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30,
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33,
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47,
48,
48,
49,
52,
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59,
62,
62,
63,
63,
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65,
66,
67,
68,
69,
70,
82,
82,
83,
83,
84,
84,
85,
85,
86,
87,
88,
89
},
aid2 {
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18,
13,
19,
14,
20,
15,
21,
14,
24,
15,
25,
26,
27,
19,
30,
31,
21,
32,
33,
34,
35,
36,
37,
34,
46,
35,
47,
36,
48,
37,
49,
42,
43,
44,
45,
42,
56,
44,
57,
43,
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45,
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52,
53,
54,
55,
47,
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49,
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55,
64,
62,
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92,
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93,
90,
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}
}
}
}
}
},
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 { 379, 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 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 0
},
{
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 '00000371E07C3800000000000000000000001800000183060C183060
C1830000000000815400001A00000000000E00A098023008C0000400880220D208000200002000
0008880100088808263688311882300025E00108A80788C8F08FC0000200001000008000040000
200001000008000000'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 "9,13-dioxaoctatriacontacyclo[58.8.3.321,23.335,42.347,71.2
4,7.211,49.215,18.256,58.130,63.138,41.150,54.023,53.024,55.025,33.026,57.027,
32.028,59.029,61.031,36.039,64.040,45.043,51.044,48.046,65.062,66.066,70.011,7
7.034,85.037,75.052,81.070,74.072,76.073,79.077,80.078,80.082,85.083,84]hennon
aconta-1(68),4,6,15,17,21(87),24(55),25,27(32),28,30,33,35,37,39(64),40,42,44,
46(65),47,49(79),50(78),51,53,56,58(76),59,61,63(75),71,73,81,83,88,90-pentatr
iacontaene-10,12-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 "9,13-dioxaoctatriacontacyclo[58.8.3.321,23.335,42.347,71.2
4,7.211,49.215,18.256,58.130,63.138,41.150,54.023,53.024,55.025,33.026,57.027,
32.028,59.029,61.031,36.039,64.040,45.043,51.044,48.046,65.062,66.066,70.011,7
7.034,85.037,75.052,81.070,74.072,76.073,79.077,80.078,80.082,85.083,84]hennon
aconta-1(68),4,6,15,17,21(87),24(55),25,27(32),28,30,33,35,37,39(64),40,42,44,
46(65),47,49(79),50(78),51,53,56,58(76),59,61,63(75),71,73,81,83,88,90-pentatr
iacontaene-10,12-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 "9,13-dioxaoctatriacontacyclo[58.8.3.321,23.335,42.347,71.24,7.211,49.215,18<
/SUP>.256,58.130,63.138,41.150,54.
023,53.024,55.025,33.026,57.0
27,32.028,59.029,61.031,36.039,64<
/SUP>.040,45.043,51.044,48.046,65.
062,66.066,70.011,77.034,85.0
37,75.052,81.070,74.072,76.073,79<
/SUP>.077,80.078,80.082,85.083,84]
hennonaconta-1(68),4,6,15,17,21(87),24(55),25,27(32),28,30,33,35,37,39(64),40,
42,44,46(65),47,49(79),50(78),51,53,56,58(76),59,61,63(75),71,73,81,83,88,90-p
entatriacontaene-10,12-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 "9,13-dioxaoctatriacontacyclo[58.8.3.321,23.335,42.347,71.2
4,7.211,49.215,18.256,58.130,63.138,41.150,54.023,53.024,55.025,33.026,57.027,
32.028,59.029,61.031,36.039,64.040,45.043,51.044,48.046,65.062,66.066,70.011,7
7.034,85.037,75.052,81.070,74.072,76.073,79.077,80.078,80.082,85.083,84]hennon
aconta-1(68),4,6,15,17,21(87),24(55),25,27(32),28,30,33,35,37,39(64),40,42,44,
46(65),47,49(79),50(78),51,53,56,58(76),59,61,63(75),71,73,81,83,88,90-pentatr
iacontaene-10,12-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 "9,13-dioxaoctatriacontacyclo[58.8.3.321,23.335,42.347,71.2
4,7.211,49.215,18.256,58.130,63.138,41.150,54.023,53.024,55.025,33.026,57.027,
32.028,59.029,61.031,36.039,64.040,45.043,51.044,48.046,65.062,66.066,70.011,7
7.034,85.037,75.052,81.070,74.072,76.073,79.077,80.078,80.082,85.083,84]hennon
aconta-1(68),4,6,15,17,21(87),24(55),25,27(32),28,30,33,35,37,39(64),40,42,44,
46(65),47,49(79),50(78),51,53,56,58(76),59,61,63(75),71,73,81,83,88,90-pentatr
iacontaene-10,12-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 "9,13-dioxaoctatriacontacyclo[58.8.3.321,23.335,42.347,71.2
4,7.211,49.215,18.256,58.130,63.138,41.150,54.023,53.024,55.025,33.026,57.027,
32.028,59.029,61.031,36.039,64.040,45.043,51.044,48.046,65.062,66.066,70.011,7
7.034,85.037,75.052,81.070,74.072,76.073,79.077,80.078,80.082,85.083,84]hennon
aconta-1(68),4,6,15,17,21(87),24(55),25,27(32),28,30,33,35,37,39(64),40,42,44,
46(65),47,49(79),50(78),51,53,56,58(76),59,61,63(75),71,73,81,83,88,90-pentatr
iacontaene-10,12-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/C89H30O4/c90-81-89-82(91)93-20-26-11-5-22(6-12-26
)2-8-24-14-16-84-71-51-39-27-28-38-30-32-40(28)52(51)72(84)56-44(32)36-34-42(3
0)54-58-46(34)62-64-48(36)60(56)76-68-67-75(86(76,84)18-24)59-47-35-33-41-29(3
1(39)43(35)55(59)71)37(27)49-50(38)70(54)83-15-13-23(7-1-21-3-9-25(10-4-21)19-
92-81)17-85(83)73-57(53(41)69(49)83)45(33)61-63(47)79(67)87(89)77(61)65(73)66(
74(58)85)78(62)88(87,89)80(64)68/h3-6,9-14H,1-2,7-8,15-20H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PGWUCQOJIFLHNQ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 174, 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 "1162.21440943"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C89H30O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1163.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC2=CC=C(COC(=O)C34C(=O)OCC5=CC=C(CCC6=CCC78C9=C%10C%11=
C%12C%13=C%14C%15=C%11C%11=C9C9=C%16C%17=C%18C%19=C%20C%21=C%17C(=C97)C7=C%21C
9=C%17C33C44C%21=C(C%13=C%13C%14=C%14C%22=C%15C%11=C%16C%18=C%22C%11=C%19C%15=
C%20C9=C3C3=C%15C9(C%14%11CC=C1C9)C%13=C3%21)C1=C4C3=C(C%10=C%121)C8(C6)C7=C3%
17)C=C5)C=C2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC2=CC=C(COC(=O)C34C(=O)OCC5=CC=C(CCC6=CCC78C9=C%10C%11=
C%12C%13=C%14C%15=C%11C%11=C9C9=C%16C%17=C%18C%19=C%20C%21=C%17C(=C97)C7=C%21C
9=C%17C33C44C%21=C(C%13=C%13C%14=C%14C%22=C%15C%11=C%16C%18=C%22C%11=C%19C%15=
C%20C9=C3C3=C%15C9(C%14%11CC=C1C9)C%13=C3%21)C1=C4C3=C(C%10=C%121)C8(C6)C7=C3%
17)C=C5)C=C2"
},
{
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 { 526, 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 "1162.21440943"
}
},
count {
heavy-atom 93,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}