PC-Compounds ::= {
{
id {
id cid 5280435
},
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
},
element {
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
2,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21
},
aid2 {
21,
61,
3,
7,
11,
22,
5,
23,
24,
6,
8,
13,
25,
6,
26,
27,
28,
29,
9,
30,
31,
12,
32,
33,
10,
34,
35,
14,
36,
37,
38,
39,
40,
15,
41,
42,
43,
44,
45,
16,
17,
46,
18,
47,
48,
49,
50,
51,
52,
53,
54,
19,
20,
55,
56,
57,
21,
58,
59,
60
},
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,
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
}
},
stereo {
tetrahedral {
center 2,
above 3,
top 7,
bottom 11,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 6,
top 13,
bottom 8,
below 25,
parity counterclockwise,
type tetrahedral
},
planar {
left 18,
ltop 15,
lbottom 19,
right 20,
rtop 58,
rbottom 21,
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
},
conformers {
{
x {
{ 25369, 10, -4 },
{ 120632, 10, -4 },
{ 111972, 10, -4 },
{ 85991, 10, -4 },
{ 103312, 10, -4 },
{ 94651, 10, -4 },
{ 129292, 10, -4 },
{ 77331, 10, -4 },
{ 137953, 10, -4 },
{ 146613, 10, -4 },
{ 120632, 10, -4 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 155273, 10, -4 },
{ 6001, 10, -3 },
{ 163933, 10, -4 },
{ 155273, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 126002, 10, -4 },
{ 115957, 10, -4 },
{ 107987, 10, -4 },
{ 80622, 10, -4 },
{ 99326, 10, -4 },
{ 107297, 10, -4 },
{ 98637, 10, -4 },
{ 90666, 10, -4 },
{ 133278, 10, -4 },
{ 125307, 10, -4 },
{ 81316, 10, -4 },
{ 73346, 10, -4 },
{ 133967, 10, -4 },
{ 141938, 10, -4 },
{ 150598, 10, -4 },
{ 142628, 10, -4 },
{ 114432, 10, -4 },
{ 120632, 10, -4 },
{ 126832, 10, -4 },
{ 64685, 10, -4 },
{ 72656, 10, -4 },
{ 79791, 10, -4 },
{ 85991, 10, -4 },
{ 92191, 10, -4 },
{ 155273, 10, -4 },
{ 63996, 10, -4 },
{ 56025, 10, -4 },
{ 167033, 10, -4 },
{ 169303, 10, -4 },
{ 160833, 10, -4 },
{ 149073, 10, -4 },
{ 155273, 10, -4 },
{ 161473, 10, -4 },
{ 4515, 10, -3 },
{ 5135, 10, -3 },
{ 5755, 10, -3 },
{ 4269, 10, -3 },
{ 30044, 10, -4 },
{ 38015, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 44, 10, -2 },
{ -6, 10, -2 },
{ 44, 10, -2 },
{ -6, 10, -2 },
{ -6, 10, -2 },
{ 44, 10, -2 },
{ 44, 10, -2 },
{ 44, 10, -2 },
{ -6, 10, -2 },
{ 44, 10, -2 },
{ -106, 10, -2 },
{ -6, 10, -2 },
{ -106, 10, -2 },
{ -6, 10, -2 },
{ 44, 10, -2 },
{ 44, 10, -2 },
{ -106, 10, -2 },
{ -6, 10, -2 },
{ -106, 10, -2 },
{ 44, 10, -2 },
{ -6, 10, -2 },
{ -37, 10, -2 },
{ 9149, 10, -4 },
{ 9149, 10, -4 },
{ -37, 10, -2 },
{ -5349, 10, -4 },
{ -5349, 10, -4 },
{ 9149, 10, -4 },
{ 9149, 10, -4 },
{ 9149, 10, -4 },
{ 9149, 10, -4 },
{ 9149, 10, -4 },
{ 9149, 10, -4 },
{ -5349, 10, -4 },
{ -5349, 10, -4 },
{ 9149, 10, -4 },
{ 9149, 10, -4 },
{ -106, 10, -2 },
{ -168, 10, -2 },
{ -106, 10, -2 },
{ -5349, 10, -4 },
{ -5349, 10, -4 },
{ -106, 10, -2 },
{ -168, 10, -2 },
{ -106, 10, -2 },
{ 56, 10, -2 },
{ 9149, 10, -4 },
{ 9149, 10, -4 },
{ -969, 10, -4 },
{ 75, 10, -2 },
{ 9769, 10, -4 },
{ -106, 10, -2 },
{ -168, 10, -2 },
{ -106, 10, -2 },
{ -106, 10, -2 },
{ -168, 10, -2 },
{ -106, 10, -2 },
{ 106, 10, -2 },
{ -5349, 10, -4 },
{ -5349, 10, -4 },
{ 13, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-up
},
aid1 {
2,
4
},
aid2 {
11,
13
}
}
}
}
}
},
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 { 255, 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 1
},
{
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 1
},
{
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 '00000371F07820000000000000000000000000000000000000000000
00000000000000000000001A00000800000D00A080020200000002008002204200000000002000
000008000000080014020001000010000080000810030080C00E00000000000000000000000000
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 "(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol"
},
{
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 "(E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-ol"
},
{
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 "(E,7R,11R)-3,7,11,15-tetramethylhexad
ec-2-en-1-ol"
},
{
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 "(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol"
},
{
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 "(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol"
},
{
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 "(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-
20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BOTWFXYSPFMFNR-PYDDKJGSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 82, 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 "296.307915895"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H40O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "296.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)CCCC(C)CCCC(C)CCCC(=CCO)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@@H](CCC[C@@H](C)CCC/C(=C/CO)/C)CCCC(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 { 202, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "296.307915895"
}
},
count {
heavy-atom 21,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}