PC-Compounds ::= {
{
id {
id cid 15555221
},
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
},
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,
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,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
5,
7,
31,
32,
6,
8,
33,
34,
4,
9,
35,
36,
10,
37,
38,
15,
39,
40,
16,
41,
42,
9,
19,
10,
20,
43,
44,
13,
15,
21,
14,
16,
22,
17,
45,
46,
18,
47,
48,
49,
50,
23,
51,
52,
24,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
25,
67,
26,
68,
27,
28,
29,
30,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80
},
order {
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,
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 7,
ltop 1,
lbottom 19,
right 9,
rtop 3,
rbottom 43,
parity same,
type planar
},
planar {
left 8,
ltop 2,
lbottom 20,
right 10,
rtop 44,
rbottom 4,
parity opposite,
type planar
},
planar {
left 11,
ltop 13,
lbottom 21,
right 15,
rtop 49,
rbottom 5,
parity opposite,
type planar
},
planar {
left 12,
ltop 14,
lbottom 22,
right 16,
rtop 50,
rbottom 6,
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
},
conformers {
{
x {
{ 89282, 10, -4 },
{ 123923, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 80622, 10, -4 },
{ 132583, 10, -4 },
{ 97942, 10, -4 },
{ 123923, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 63301, 10, -4 },
{ 141244, 10, -4 },
{ 54641, 10, -4 },
{ 141244, 10, -4 },
{ 71962, 10, -4 },
{ 132583, 10, -4 },
{ 45981, 10, -4 },
{ 149904, 10, -4 },
{ 97942, 10, -4 },
{ 132583, 10, -4 },
{ 63301, 10, -4 },
{ 149904, 10, -4 },
{ 3732, 10, -3 },
{ 149904, 10, -4 },
{ 2866, 10, -3 },
{ 158564, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 158564, 10, -4 },
{ 167224, 10, -4 },
{ 93267, 10, -4 },
{ 85297, 10, -4 },
{ 121803, 10, -4 },
{ 117817, 10, -4 },
{ 104482, 10, -4 },
{ 100497, 10, -4 },
{ 117383, 10, -4 },
{ 121369, 10, -4 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 134704, 10, -4 },
{ 138689, 10, -4 },
{ 111972, 10, -4 },
{ 109893, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 139123, 10, -4 },
{ 135138, 10, -4 },
{ 71962, 10, -4 },
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{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 152024, 10, -4 },
{ 15601, 10, -3 },
{ 91742, 10, -4 },
{ 97942, 10, -4 },
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{ 135683, 10, -4 },
{ 57101, 10, -4 },
{ 63301, 10, -4 },
{ 69501, 10, -4 },
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{ 155273, 10, -4 },
{ 153004, 10, -4 },
{ 3732, 10, -3 },
{ 144534, 10, -4 },
{ 231, 10, -2 },
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{ 169, 10, -2 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 },
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{ 158564, 10, -4 },
{ 152364, 10, -4 },
{ 164124, 10, -4 },
{ 172594, 10, -4 },
{ 170324, 10, -4 }
},
y {
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{ -25, 10, -2 },
{ -325, 10, -2 },
{ -275, 10, -2 },
{ -475, 10, -2 },
{ 25, 10, -2 },
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{ -425, 10, -2 },
{ 275, 10, -2 },
{ -425, 10, -2 },
{ 125, 10, -2 },
{ -475, 10, -2 },
{ 325, 10, -2 },
{ -575, 10, -2 },
{ -175, 10, -2 },
{ -575, 10, -2 },
{ 125, 10, -2 },
{ -425, 10, -2 },
{ 425, 10, -2 },
{ -475, 10, -2 },
{ 475, 10, -2 },
{ -425, 10, -2 },
{ -575, 10, -2 },
{ 575, 10, -2 },
{ 425, 10, -2 },
{ -3775, 10, -3 },
{ -3775, 10, -3 },
{ 3326, 10, -4 },
{ -3577, 10, -4 },
{ -26674, 10, -4 },
{ -33577, 10, -4 },
{ -33326, 10, -4 },
{ -26423, 10, -4 },
{ -5225, 10, -3 },
{ -5225, 10, -3 },
{ -3326, 10, -4 },
{ 3577, 10, -4 },
{ -456, 10, -2 },
{ -144, 10, -2 },
{ -3775, 10, -3 },
{ -3775, 10, -3 },
{ 33326, 10, -4 },
{ 26423, 10, -4 },
{ -363, 10, -2 },
{ 156, 10, -2 },
{ -5225, 10, -3 },
{ -5225, 10, -3 },
{ 26674, 10, -4 },
{ 33577, 10, -4 },
{ -575, 10, -2 },
{ -637, 10, -2 },
{ -575, 10, -2 },
{ -22869, 10, -4 },
{ -206, 10, -2 },
{ -12131, 10, -4 },
{ -575, 10, -2 },
{ -637, 10, -2 },
{ -575, 10, -2 },
{ 7131, 10, -4 },
{ 94, 10, -2 },
{ 17869, 10, -4 },
{ -363, 10, -2 },
{ 456, 10, -2 },
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{ -394, 10, -2 },
{ -47869, 10, -4 },
{ -575, 10, -2 },
{ -637, 10, -2 },
{ -575, 10, -2 },
{ 575, 10, -2 },
{ 637, 10, -2 },
{ 575, 10, -2 },
{ 37131, 10, -4 },
{ 394, 10, -2 },
{ 47869, 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 { 578, 10, 0 }
},
{
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 15
},
{
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 '00000371F07800000000000000000000000000000000000000000000
00000000000000000000001800000000000C008000000200000000008002204200000000002000
000008000000080000020001000000000080000800020000000000000000000000000000000000
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 "(6E,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,1
0,14,18,22-hexaene"
},
{
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 "(6E,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,1
0,14,18,22-hexaene"
},
{
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 "(6E,10Z,14E,18E)-2,6,10,15,19,
23-hexamethyltetracosa-2,6,10,14,18,22-hexaene"
},
{
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 "(6E,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,1
0,14,18,22-hexaene"
},
{
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 "(6E,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,1
0,14,18,22-hexaene"
},
{
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 "(6E,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,1
0,14,18,22-hexaene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-1
0-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-1
7-,28-18+,29-23+,30-24+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YYGNTYWPHWGJRM-GQVJHIFRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 116, 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 "410.391251595"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C30H50"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "410.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=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 "CC(=CCC/C(=C/CC/C(=C/CC/C=C(/C)\CC/C=C(\C)/CCC=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 "410.391251595"
}
},
count {
heavy-atom 30,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}