PC-Compounds ::= {
{
id {
id cid 5281230
},
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,
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68,
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71,
72,
73,
74,
75,
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81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96
},
element {
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
38,
39,
40,
40,
40
},
aid2 {
2,
3,
6,
7,
5,
9,
41,
4,
42,
43,
8,
44,
45,
8,
10,
46,
47,
48,
49,
50,
51,
52,
11,
53,
54,
55,
56,
12,
57,
13,
14,
58,
59,
60,
15,
61,
16,
62,
17,
63,
18,
19,
64,
65,
66,
20,
67,
25,
68,
22,
23,
69,
70,
24,
71,
72,
27,
28,
26,
73,
32,
77,
29,
30,
74,
75,
76,
31,
78,
79,
80,
81,
82,
83,
84,
33,
85,
34,
86,
35,
87,
37,
40,
36,
38,
39,
88,
39,
89,
90,
91,
92,
93,
94,
95,
96
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 2,
above 1,
top 9,
bottom 5,
below 41,
parity counterclockwise,
type tetrahedral
},
planar {
left 9,
ltop 2,
lbottom 53,
right 11,
rtop 57,
rbottom 12,
parity opposite,
type planar
},
planar {
left 12,
ltop 11,
lbottom 13,
right 14,
rtop 61,
rbottom 15,
parity opposite,
type planar
},
planar {
left 15,
ltop 14,
lbottom 62,
right 16,
rtop 63,
rbottom 17,
parity opposite,
type planar
},
planar {
left 17,
ltop 16,
lbottom 18,
right 19,
rtop 67,
rbottom 20,
parity opposite,
type planar
},
planar {
left 20,
ltop 19,
lbottom 68,
right 25,
rtop 77,
rbottom 32,
parity opposite,
type planar
},
planar {
left 23,
ltop 21,
lbottom 27,
right 28,
rtop 78,
rbottom 31,
parity opposite,
type planar
},
planar {
left 31,
ltop 28,
lbottom 85,
right 33,
rtop 87,
rbottom 35,
parity opposite,
type planar
},
planar {
left 32,
ltop 25,
lbottom 86,
right 34,
rtop 40,
rbottom 37,
parity opposite,
type planar
},
planar {
left 35,
ltop 33,
lbottom 38,
right 36,
rtop 88,
rbottom 39,
parity opposite,
type planar
},
planar {
left 37,
ltop 34,
lbottom 89,
right 39,
rtop 93,
rbottom 36,
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
},
conformers {
{
x {
{ 3, 10, 0 },
{ 3866, 10, -3 },
{ 3, 10, 0 },
{ 3866, 10, -3 },
{ 4732, 10, -3 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 4732, 10, -3 },
{ 3866, 10, -3 },
{ 55981, 10, -4 },
{ 4732, 10, -3 },
{ 4732, 10, -3 },
{ 3866, 10, -3 },
{ 55981, 10, -4 },
{ 55981, 10, -4 },
{ 64641, 10, -4 },
{ 64641, 10, -4 },
{ 55981, 10, -4 },
{ 73301, 10, -4 },
{ 73301, 10, -4 },
{ 125263, 10, -4 },
{ 133923, 10, -4 },
{ 125263, 10, -4 },
{ 133923, 10, -4 },
{ 81962, 10, -4 },
{ 142583, 10, -4 },
{ 133923, 10, -4 },
{ 116603, 10, -4 },
{ 142583, 10, -4 },
{ 151244, 10, -4 },
{ 116603, 10, -4 },
{ 81962, 10, -4 },
{ 107942, 10, -4 },
{ 90622, 10, -4 },
{ 107942, 10, -4 },
{ 99282, 10, -4 },
{ 90622, 10, -4 },
{ 116603, 10, -4 },
{ 99282, 10, -4 },
{ 99282, 10, -4 },
{ 4403, 10, -3 },
{ 23894, 10, -4 },
{ 2788, 10, -3 },
{ 34675, 10, -4 },
{ 42646, 10, -4 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 30369, 10, -4 },
{ 219, 10, -2 },
{ 19631, 10, -4 },
{ 5269, 10, -3 },
{ 33291, 10, -4 },
{ 59081, 10, -4 },
{ 6135, 10, -3 },
{ 52881, 10, -4 },
{ 5269, 10, -3 },
{ 4176, 10, -3 },
{ 33291, 10, -4 },
{ 3556, 10, -3 },
{ 6135, 10, -3 },
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{ 50611, 10, -4 },
{ 52881, 10, -4 },
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{ 67932, 10, -4 },
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{ 136044, 10, -4 },
{ 140029, 10, -4 },
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{ 139292, 10, -4 },
{ 137023, 10, -4 },
{ 87331, 10, -4 },
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{ 148783, 10, -4 },
{ 142583, 10, -4 },
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{ 121972, 10, -4 },
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{ 113503, 10, -4 },
{ 121972, 10, -4 },
{ 119703, 10, -4 },
{ 104651, 10, -4 },
{ 96182, 10, -4 },
{ 104651, 10, -4 },
{ 102382, 10, -4 }
},
y {
{ -9, 10, 0 },
{ -85, 10, -1 },
{ -1, 10, 1 },
{ -105, 10, -1 },
{ -9, 10, 0 },
{ -9, 10, 0 },
{ -8134, 10, -3 },
{ -1, 10, 1 },
{ -75, 10, -1 },
{ -85, 10, -1 },
{ -7, 10, 0 },
{ -6, 10, 0 },
{ -55, 10, -1 },
{ -55, 10, -1 },
{ -45, 10, -1 },
{ -4, 10, 0 },
{ -3, 10, 0 },
{ -25, 10, -1 },
{ -25, 10, -1 },
{ -15, 10, -1 },
{ 75, 10, -1 },
{ 8, 10, 0 },
{ 65, 10, -1 },
{ 9, 10, 0 },
{ -1, 10, 0 },
{ 95, 10, -1 },
{ 6, 10, 0 },
{ 6, 10, 0 },
{ 105, 10, -1 },
{ 9, 10, 0 },
{ 5, 10, 0 },
{ 0, 10, 0 },
{ 45, 10, -1 },
{ 5, 10, -1 },
{ 35, 10, -1 },
{ 3, 10, 0 },
{ 15, 10, -1 },
{ 3, 10, 0 },
{ 2, 10, 0 },
{ 0, 10, 0 },
{ -819, 10, -2 },
{ -98923, 10, -4 },
{ -105826, 10, -4 },
{ -109749, 10, -4 },
{ -109749, 10, -4 },
{ -838, 10, -2 },
{ -9, 10, 0 },
{ -962, 10, -2 },
{ -7824, 10, -3 },
{ -7597, 10, -3 },
{ -8444, 10, -3 },
{ -1031, 10, -2 },
{ -719, 10, -2 },
{ -90369, 10, -4 },
{ -819, 10, -2 },
{ -79631, 10, -4 },
{ -731, 10, -2 },
{ -49631, 10, -4 },
{ -519, 10, -2 },
{ -60369, 10, -4 },
{ -581, 10, -2 },
{ -419, 10, -2 },
{ -431, 10, -2 },
{ -19631, 10, -4 },
{ -219, 10, -2 },
{ -30369, 10, -4 },
{ -281, 10, -2 },
{ -119, 10, -2 },
{ 80826, 10, -4 },
{ 73923, 10, -4 },
{ 74174, 10, -4 },
{ 81077, 10, -4 },
{ 931, 10, -2 },
{ 54631, 10, -4 },
{ 569, 10, -2 },
{ 65369, 10, -4 },
{ -131, 10, -2 },
{ 631, 10, -2 },
{ 105, 10, -1 },
{ 1112, 10, -2 },
{ 105, 10, -1 },
{ 84631, 10, -4 },
{ 869, 10, -2 },
{ 95369, 10, -4 },
{ 469, 10, -2 },
{ 31, 10, -2 },
{ 481, 10, -2 },
{ 331, 10, -2 },
{ 181, 10, -2 },
{ 24631, 10, -4 },
{ 269, 10, -2 },
{ 35369, 10, -4 },
{ 169, 10, -2 },
{ -5369, 10, -4 },
{ -31, 10, -2 },
{ 5369, 10, -4 }
},
style {
annotation {
wedge-up
},
aid1 {
2
},
aid2 {
9
}
}
}
}
}
},
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 { 116, 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 0
},
{
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 13
},
{
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 '00000371F07C00000000000000000000000000000000000000002000
00000000000000000000001800000000000F008000000200000000008002204200000000002000
000808000000080800020001000000000080000880030080000F80000000000000000000000000
000000000000000000'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 "(6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,
24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethyl
-cyclohexene"
},
{
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 "(6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,
24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethyl
cyclohexene"
},
{
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 "(6R)-6-[(1E,3E,5E,7E,9<
I>E,11E,13E,15E,17E,19E)-3,7,12,16,20,2
4-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethylc
yclohexene"
},
{
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 "(6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,
24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethyl
cyclohexene"
},
{
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 "(6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,
24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethyl
-cyclohexene"
},
{
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 "(6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,
24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethyl
-cyclohexene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-
22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-1
2,14-16,18-20,22-30,39H,13,17,21,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-2
9+,33-19+,34-20+,35-24+,36-25+,37-27+/t39-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WGIYGODPCLMGQH-GOXCNPTKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 146, 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 "536.438201786"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C40H56"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "536.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CCCC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(
C)C)C)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 "CC1=CCCC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/
C=C/C=C(\C)/CCC=C(C)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 "2021.10.14"
},
value fval { 0, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "536.438201786"
}
},
count {
heavy-atom 40,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 10,
bond-chiral-def 10,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}