PC-Compounds ::= {
{
id {
id cid 5281253
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
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},
element {
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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c,
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c,
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h,
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h,
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h,
h,
h,
h,
h,
h,
h,
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h,
h,
h,
h,
h
}
},
bonds {
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1,
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
7,
7,
7,
8,
8,
8,
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9,
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10,
10,
11,
11,
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12,
13,
13,
13,
14,
14,
15,
15,
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16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
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26,
27,
27,
27,
28,
29,
29,
29,
30,
30,
31,
31,
32,
33,
33,
33,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
38,
39,
39,
39,
40,
40,
40
},
aid2 {
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4,
7,
8,
3,
41,
42,
5,
43,
44,
6,
9,
6,
45,
46,
10,
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,
21,
68,
22,
69,
23,
70,
24,
25,
26,
71,
72,
73,
74,
28,
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28,
30,
33,
76,
31,
34,
35,
32,
77,
32,
78,
79,
80,
81,
82,
37,
83,
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85,
86,
38,
39,
40,
38,
87,
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90,
91,
92,
93,
94
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order {
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single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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single,
single,
single,
single,
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single,
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single,
single,
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single,
single,
single,
single,
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single,
single,
single,
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single,
single,
single,
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single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 9,
ltop 4,
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 21,
rtop 69,
rbottom 22,
parity opposite,
type planar
},
planar {
left 22,
ltop 21,
lbottom 70,
right 23,
rtop 25,
rbottom 24,
parity opposite,
type planar
},
planar {
left 24,
ltop 23,
lbottom 71,
right 26,
rtop 75,
rbottom 28,
parity opposite,
type planar
},
planar {
left 27,
ltop 30,
lbottom 33,
right 28,
rtop 76,
rbottom 26,
parity opposite,
type planar
},
planar {
left 29,
ltop 34,
lbottom 35,
right 31,
rtop 78,
rbottom 32,
parity opposite,
type planar
},
planar {
left 30,
ltop 27,
lbottom 77,
right 32,
rtop 79,
rbottom 31,
parity opposite,
type planar
},
planar {
left 34,
ltop 29,
lbottom 83,
right 37,
rtop 87,
rbottom 38,
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,
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41,
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48,
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51,
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71,
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73,
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77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94
},
conformers {
{
x {
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{ 3, 10, 0 },
{ 3866, 10, -3 },
{ 3866, 10, -3 },
{ 4732, 10, -3 },
{ 4732, 10, -3 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 3866, 10, -3 },
{ 55981, 10, -4 },
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{ 3866, 10, -3 },
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{ 55981, 10, -4 },
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{ 99282, 10, -4 },
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{ 107942, 10, -4 },
{ 99282, 10, -4 },
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{ 116603, 10, -4 },
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{ -7, 10, 0 },
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{ 3, 10, 0 },
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{ 8, 10, 0 },
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{ 105, 10, -1 },
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{ 269, 10, -2 },
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{ 105, 10, -1 },
{ 84631, 10, -4 },
{ 869, 10, -2 },
{ 95369, 10, -4 }
}
}
}
}
},
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 { 122, 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 12
},
{
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
00000000000000000000001800000000000E008000000200000000008002204200000000002000
000808000000080800020001000000000080000880030080C00F00000000000000000000000000
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 "2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,2
4-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,3,3-trimeth
yl-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 "2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,2
4-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,3,3-trimeth
ylcyclohexene"
},
{
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 "2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24
-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,3,3-trimethy
lcyclohexene"
},
{
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 "2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,2
4-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,3,3-trimeth
ylcyclohexene"
},
{
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 "2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,2
4-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,3,3-trimeth
yl-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 "2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,2
4-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,3,3-trimeth
yl-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/C40H54/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
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-19+,34-20+,35-24+,36-25+,37-27+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AIBOHNYYKWYQMM-MXBSLTGDSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
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 "534.422551722"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C40H54"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "534.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C
)C=CC=C(C)C)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C(CCC1)(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"
},
{
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 "534.422551722"
}
},
count {
heavy-atom 40,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 11,
bond-chiral-def 11,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}