PC-Compounds ::= {
{
id {
id cid 10027372
},
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
},
element {
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
10,
11,
11,
12,
12,
12,
12,
13,
13,
13,
14,
14,
14,
14,
15,
15,
15,
16,
16,
18,
18,
18,
19,
19,
19,
20,
21,
21,
21,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
32,
32,
33,
34
},
aid2 {
20,
70,
17,
9,
10,
40,
8,
17,
46,
6,
7,
10,
8,
35,
36,
9,
11,
37,
38,
16,
39,
20,
41,
13,
18,
44,
45,
19,
42,
43,
15,
17,
47,
48,
21,
49,
50,
22,
51,
23,
52,
53,
24,
54,
55,
22,
25,
56,
57,
58,
59,
60,
61,
26,
62,
27,
63,
28,
64,
29,
65,
30,
66,
67,
31,
68,
69,
33,
71,
34,
72,
33,
34,
73,
74,
75,
76
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 24,
ltop 19,
lbottom 62,
right 26,
rtop 28,
rbottom 64,
parity same,
type planar
},
planar {
left 25,
ltop 21,
lbottom 63,
right 27,
rtop 29,
rbottom 65,
parity same,
type planar
},
planar {
left 30,
ltop 28,
lbottom 71,
right 33,
rtop 32,
rbottom 75,
parity same,
type planar
},
planar {
left 31,
ltop 29,
lbottom 72,
right 34,
rtop 32,
rbottom 76,
parity same,
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
},
conformers {
{
x {
{ 25369, 10, -4 },
{ 93274, 10, -4 },
{ 60812, 10, -4 },
{ 76811, 10, -4 },
{ 60812, 10, -4 },
{ 63919, 10, -4 },
{ 5135, 10, -3 },
{ 73704, 10, -4 },
{ 5135, 10, -3 },
{ 66648, 10, -4 },
{ 4269, 10, -3 },
{ 56775, 10, -4 },
{ 6656, 10, -3 },
{ 89702, 10, -4 },
{ 99487, 10, -4 },
{ 4269, 10, -3 },
{ 86596, 10, -4 },
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{ 3403, 10, -3 },
{ 43884, 10, -4 },
{ 62989, 10, -4 },
{ 112379, 10, -4 },
{ 66095, 10, -4 },
{ 115486, 10, -4 },
{ 7588, 10, -3 },
{ 108807, 10, -4 },
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{ 111914, 10, -4 },
{ 9545, 10, -3 },
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{ 105235, 10, -4 },
{ 63713, 10, -4 },
{ 57781, 10, -4 },
{ 7391, 10, -3 },
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{ 4269, 10, -3 },
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{ 73492, 10, -4 },
{ 102388, 10, -4 },
{ 96456, 10, -4 },
{ 2866, 10, -3 },
{ 42605, 10, -4 },
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{ 2, 10, 0 },
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{ 117981, 10, -4 },
{ 90187, 10, -4 },
{ 97763, 10, -4 },
{ 90698, 10, -4 },
{ 107162, 10, -4 }
},
y {
{ -32773, 10, -4 },
{ -19034, 10, -4 },
{ -50821, 10, -4 },
{ -13654, 10, -4 },
{ -34726, 10, -4 },
{ -25221, 10, -4 },
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{ -2086, 10, -4 },
{ -24, 10, -4 },
{ -52773, 10, -4 },
{ -11591, 10, -4 },
{ -83, 10, -3 },
{ 20243, 10, -4 },
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{ 9481, 10, -4 },
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{ -2892, 10, -4 },
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{ 11544, 10, -4 },
{ 37191, 10, -4 },
{ 21049, 10, -4 },
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{ 28492, 10, -4 },
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{ 50821, 10, -4 },
{ 4544, 10, -3 },
{ -19024, 10, -4 },
{ -24347, 10, -4 },
{ -29355, 10, -4 },
{ -24032, 10, -4 },
{ -42773, 10, -4 },
{ -56714, 10, -4 },
{ -26573, 10, -4 },
{ 4541, 10, -4 },
{ 9864, 10, -4 },
{ 14872, 10, -4 },
{ 9549, 10, -4 },
{ -9039, 10, -4 },
{ 411, 10, -3 },
{ -1213, 10, -4 },
{ -6221, 10, -4 },
{ -897, 10, -4 },
{ -58973, 10, -4 },
{ -7026, 10, -4 },
{ -1703, 10, -4 },
{ 17323, 10, -4 },
{ 25122, 10, -4 },
{ 15678, 10, -4 },
{ 10355, 10, -4 },
{ -50873, 10, -4 },
{ 3175, 10, -4 },
{ -417, 10, -3 },
{ -8959, 10, -4 },
{ 26407, 10, -4 },
{ 6929, 10, -4 },
{ 41806, 10, -4 },
{ 22327, 10, -4 },
{ 33057, 10, -4 },
{ 3838, 10, -3 },
{ 31412, 10, -4 },
{ 23613, 10, -4 },
{ -35873, 10, -4 },
{ 53373, 10, -4 },
{ 39275, 10, -4 },
{ 40101, 10, -4 },
{ 37625, 10, -4 },
{ 56714, 10, -4 },
{ 51333, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
5,
5,
7,
7,
9,
11,
16,
20
},
aid2 {
9,
10,
7,
10,
9,
11,
16,
20,
22,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 652, 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 "2021.05.07"
},
value ival 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 17
},
{
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 "2021.05.07"
},
value binary '00000371F07B30000000000000000000000000000001600000003000
0000000000005801F000001E00100800000C0CC19E043EC6F2C99200A803357754008280203122
2008D9A13E6C980826F2C2919384700864D611C8D807B8D0F20E80400100000200000080020000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(5Z,8Z,11Z,14Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]icosa-
5,8,11,14-tetraenamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(5Z,8Z,11Z,14Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]eicosa
-5,8,11,14-tetraenamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(5Z,8Z,11Z,14Z)-N-[2-(5
-hydroxy-1H-indol-3-yl)ethyl]icosa-5,8,11,14-tetraenamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(5Z,8Z,11Z,14Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]icosa-
5,8,11,14-tetraenamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(5Z,8Z,11Z,14Z)-N-[2-(5-oxidanyl-1H-indol-3-yl)ethyl]icosa
-5,8,11,14-tetraenamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(5Z,8Z,11Z,14Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]eicosa
-5,8,11,14-tetraenamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C30H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-1
6-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h6-7,9-10,12-13,
15-16,20-21,24-25,32-33H,2-5,8,11,14,17-19,22-23H2,1H3,(H,31,34)/b7-6-,10-9-,1
3-12-,16-15-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QJDNHGXNNRLIGA-DOFZRALJSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 7, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "462.324628587"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H42N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "462.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 651, 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 "462.324628587"
}
},
count {
heavy-atom 34,
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
}
}
}