PC-Compounds ::= {
{
id {
id cid 5497181
},
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
},
element {
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
22,
22,
23,
24
},
aid2 {
16,
60,
16,
4,
5,
25,
26,
6,
27,
28,
9,
29,
30,
12,
31,
32,
8,
10,
33,
34,
11,
35,
36,
16,
37,
38,
13,
39,
40,
14,
41,
42,
15,
43,
18,
44,
45,
46,
47,
17,
48,
20,
49,
50,
19,
51,
21,
52,
53,
23,
54,
24,
55,
23,
24,
56,
57,
58,
59
},
order {
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,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 12,
ltop 6,
lbottom 43,
right 15,
rtop 17,
rbottom 48,
parity same,
type planar
},
planar {
left 13,
ltop 10,
lbottom 44,
right 18,
rtop 19,
rbottom 51,
parity same,
type planar
},
planar {
left 20,
ltop 17,
lbottom 54,
right 23,
rtop 22,
rbottom 58,
parity same,
type planar
},
planar {
left 21,
ltop 19,
lbottom 55,
right 24,
rtop 22,
rbottom 59,
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
},
conformers {
{
x {
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 94651, 10, -4 },
{ 3403, 10, -3 },
{ 94651, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 103312, 10, -4 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 94651, 10, -4 },
{ 63996, 10, -4 },
{ 56025, 10, -4 },
{ 64685, 10, -4 },
{ 72656, 10, -4 },
{ 47365, 10, -4 },
{ 55335, 10, -4 },
{ 81316, 10, -4 },
{ 73346, 10, -4 },
{ 47365, 10, -4 },
{ 55335, 10, -4 },
{ 46675, 10, -4 },
{ 38705, 10, -4 },
{ 46675, 10, -4 },
{ 38705, 10, -4 },
{ 62131, 10, -4 },
{ 66116, 10, -4 },
{ 30044, 10, -4 },
{ 38015, 10, -4 },
{ 85991, 10, -4 },
{ 54641, 10, -4 },
{ 28469, 10, -4 },
{ 2, 10, 0 },
{ 22269, 10, -4 },
{ 100021, 10, -4 },
{ 92531, 10, -4 },
{ 88546, 10, -4 },
{ 68671, 10, -4 },
{ 73346, 10, -4 },
{ 81316, 10, -4 },
{ 108681, 10, -4 },
{ 85991, 10, -4 },
{ 88546, 10, -4 },
{ 92531, 10, -4 },
{ 108681, 10, -4 },
{ 100021, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -181, 10, -2 },
{ -331, 10, -2 },
{ -181, 10, -2 },
{ -231, 10, -2 },
{ -231, 10, -2 },
{ -181, 10, -2 },
{ 69, 10, -2 },
{ 119, 10, -2 },
{ -181, 10, -2 },
{ 119, 10, -2 },
{ 69, 10, -2 },
{ -231, 10, -2 },
{ 219, 10, -2 },
{ 119, 10, -2 },
{ -181, 10, -2 },
{ -231, 10, -2 },
{ -81, 10, -2 },
{ 269, 10, -2 },
{ 219, 10, -2 },
{ -31, 10, -2 },
{ 269, 10, -2 },
{ 119, 10, -2 },
{ 69, 10, -2 },
{ 219, 10, -2 },
{ -1335, 10, -3 },
{ -1335, 10, -3 },
{ -27849, 10, -4 },
{ -27849, 10, -4 },
{ -27849, 10, -4 },
{ -27849, 10, -4 },
{ -1335, 10, -3 },
{ -1335, 10, -3 },
{ 2151, 10, -4 },
{ 2151, 10, -4 },
{ 1665, 10, -3 },
{ 1665, 10, -3 },
{ -1335, 10, -3 },
{ -1335, 10, -3 },
{ 6074, 10, -4 },
{ 12977, 10, -4 },
{ 2151, 10, -4 },
{ 2151, 10, -4 },
{ -293, 10, -2 },
{ 25, 10, -1 },
{ 17269, 10, -4 },
{ 15, 10, -1 },
{ 6531, 10, -4 },
{ -212, 10, -2 },
{ -2274, 10, -4 },
{ -9177, 10, -4 },
{ 331, 10, -2 },
{ 1715, 10, -3 },
{ 1715, 10, -3 },
{ -62, 10, -2 },
{ 331, 10, -2 },
{ 12977, 10, -4 },
{ 6074, 10, -4 },
{ 1, 10, 0 },
{ 25, 10, -1 },
{ -212, 10, -2 }
}
}
}
}
},
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 { 389, 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 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 16
},
{
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 '00000371F07830000000000000000000000000000000000000000000
00000000000000000000001A00000800000800808000020800000200880020D208000000002000
0008080100000800001200010000400004800008000388C8208000000000000000000000000000
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 "(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoic acid"
},
{
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 "(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoic acid"
},
{
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 "(7Z,10Z,13Z,16Z)-docosa-7,10,1
3,16-tetraenoic acid"
},
{
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 "(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoic acid"
},
{
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 "(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoic acid"
},
{
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 "(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-
17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,2
4)/b7-6-,10-9-,13-12-,16-15-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "TWSWSIQAPQLDBP-DOFZRALJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 74, 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 "332.271530387"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H36O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "332.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 373, 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 "332.271530387"
}
},
count {
heavy-atom 24,
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
}
}
}