PC-Compounds ::= {
{
id {
id cid 11297083
},
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,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132
},
element {
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,
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,
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,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
15,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
28,
28,
29,
29,
29,
30,
30,
30,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
45,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
50,
51,
51,
52,
52
},
aid2 {
4,
14,
31,
112,
52,
132,
5,
6,
11,
7,
53,
54,
10,
55,
56,
8,
57,
58,
9,
59,
60,
13,
20,
61,
12,
62,
63,
64,
65,
66,
14,
21,
16,
67,
68,
22,
19,
24,
29,
30,
17,
69,
70,
18,
71,
72,
25,
33,
73,
23,
74,
75,
76,
77,
78,
31,
34,
28,
35,
26,
79,
80,
27,
37,
32,
81,
82,
27,
83,
84,
38,
31,
39,
85,
86,
87,
88,
89,
90,
36,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
40,
102,
103,
41,
104,
105,
106,
107,
109,
110,
111,
42,
43,
108,
44,
113,
114,
115,
116,
117,
118,
119,
45,
46,
120,
121,
122,
47,
123,
48,
124,
49,
125,
50,
51,
126,
127,
128,
52,
129,
130,
131
},
order {
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,
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,
double,
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,
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,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 1,
top 6,
bottom 5,
below 11,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 13,
bottom 20,
below 61,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 17,
top 25,
bottom 33,
below 73,
parity clockwise,
type tetrahedral
},
planar {
left 37,
ltop 24,
lbottom 104,
right 41,
rtop 113,
rbottom 44,
parity opposite,
type planar
},
planar {
left 44,
ltop 41,
lbottom 45,
right 46,
rtop 123,
rbottom 47,
parity opposite,
type planar
},
planar {
left 47,
ltop 46,
lbottom 124,
right 48,
rtop 125,
rbottom 49,
parity opposite,
type planar
},
planar {
left 49,
ltop 48,
lbottom 50,
right 51,
rtop 129,
rbottom 52,
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,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132
},
conformers {
{
x {
{ 4029, 10, -3 },
{ 5369, 10, -4 },
{ 111956, 10, -4 },
{ 4935, 10, -3 },
{ 5935, 10, -3 },
{ 4935, 10, -3 },
{ 64384, 10, -4 },
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{ 3135, 10, -3 },
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{ 7445, 10, -3 },
{ 2269, 10, -3 },
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{ 68654, 10, -4 },
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{ 119483, 10, -4 },
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{ 1403, 10, -3 },
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{ 2269, 10, -3 },
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{ 0, 10, 0 },
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{ 108665, 10, -4 },
{ 101175, 10, -4 },
{ 9719, 10, -3 },
{ 111956, 10, -4 }
},
y {
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{ 14702, 10, -3 },
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{ 157436, 10, -4 },
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{ 164225, 10, -4 },
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{ 13834, 10, -3 },
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{ 164186, 10, -4 },
{ 147228, 10, -4 },
{ 1975, 10, -3 },
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{ 9749, 10, -4 },
{ 1975, 10, -3 },
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{ 1975, 10, -3 },
{ 2841, 10, -3 },
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{ 190109, 10, -4 },
{ 172228, 10, -4 },
{ 132228, 10, -4 },
{ 189993, 10, -4 },
{ 3475, 10, -3 },
{ 2475, 10, -3 },
{ 142228, 10, -4 },
{ 198634, 10, -4 },
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{ 5475, 10, -3 },
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{ 7975, 10, -3 },
{ 8475, 10, -3 },
{ 8475, 10, -3 },
{ 9475, 10, -3 },
{ 14088, 10, -3 },
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{ 10826, 10, -4 },
{ 3923, 10, -4 },
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{ 178285, 10, -4 },
{ 169825, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 175289, 10, -4 },
{ 179248, 10, -4 },
{ 3923, 10, -4 },
{ 10826, 10, -4 },
{ 2595, 10, -3 },
{ 1975, 10, -3 },
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{ 132228, 10, -4 },
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{ 132228, 10, -4 },
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{ 18785, 10, -3 },
{ 3785, 10, -3 },
{ 1938, 10, -3 },
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{ 30119, 10, -4 },
{ 198658, 10, -4 },
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{ 139128, 10, -4 },
{ 136859, 10, -4 },
{ 159128, 10, -4 },
{ 3665, 10, -3 },
{ 192396, 10, -4 },
{ 198572, 10, -4 },
{ 204796, 10, -4 },
{ 210393, 10, -4 },
{ 212695, 10, -4 },
{ 204234, 10, -4 },
{ 60119, 10, -4 },
{ 5785, 10, -3 },
{ 4938, 10, -3 },
{ 5165, 10, -3 },
{ 6785, 10, -3 },
{ 6665, 10, -3 },
{ 90119, 10, -4 },
{ 8785, 10, -3 },
{ 7938, 10, -3 },
{ 81649, 10, -4 },
{ 100576, 10, -4 },
{ 93673, 10, -4 },
{ 105949, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
9,
12,
12,
14,
18,
21,
22,
28
},
aid2 {
11,
20,
14,
21,
22,
33,
31,
28,
31
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 999, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 17
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07C30000000000000000000000000000000000000003440
80000000000000910000001A00000800000F44A098020206800006008002204200000208002020
000888000408880C362286311A827820A4C01108B807C0C0F00FC1000300001800008200060000
300000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-
yl)nona-2,4,6,8-tetraen-1-ol;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimet
hyltridecyl]chroman-6-ol"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen
yl)-1-nona-2,4,6,8-tetraenol;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimet
hyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,4E,6E,8E)-3,7-dimethyl-9-(
2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;(2R)-2,5,7,8-t
etramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochrom
en-6-ol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-
yl)nona-2,4,6,8-tetraen-1-ol;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimet
hyltridecyl]-3,4-dihydrochromen-6-ol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-
yl)nona-2,4,6,8-tetraen-1-ol;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimet
hyltridecyl]-3,4-dihydrochromen-6-ol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-
yl)nona-2,4,6,8-tetraen-1-ol;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimet
hyltridecyl]chroman-6-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C29H50O2.C20H30O/c1-20(2)12-9-13-21(3)14-10-15-22
(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29;1-16(8-6-9-17(2)13-
15-21)11-12-19-18(3)10-7-14-20(19,4)5/h20-22,30H,9-19H2,1-8H3;6,8-9,11-13,21H,
7,10,14-15H2,1-5H3/b;9-6+,12-11+,16-8+,17-13+/t21-,22-,29-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "KVHVUPHEOGIMJS-SOFIQVRGSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "716.61074641"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C49H80O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "717.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C.CC1=C(C2=C(CCC(O2)(
C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C.CC1=C(C2=C(C
C[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C1O)C)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 497, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "716.61074641"
}
},
count {
heavy-atom 52,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}