PC-Compounds ::= {
{
id {
id cid 58774257
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
19,
20,
21,
21,
21,
21,
22,
22,
23,
24,
24,
24,
25,
25,
25
},
aid2 {
2,
8,
59,
26,
60,
26,
6,
7,
27,
28,
9,
29,
30,
12,
31,
32,
10,
11,
33,
11,
34,
13,
35,
36,
37,
14,
38,
16,
39,
15,
40,
18,
41,
42,
17,
43,
24,
44,
45,
20,
46,
20,
22,
47,
48,
49,
23,
25,
50,
51,
23,
52,
53,
54,
55,
56,
26,
57,
58
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 11,
bottom 10,
below 33,
parity counterclockwise,
type tetrahedral
},
planar {
left 9,
ltop 6,
lbottom 34,
right 11,
rtop 37,
rbottom 8,
parity opposite,
type planar
},
planar {
left 12,
ltop 7,
lbottom 38,
right 14,
rtop 15,
rbottom 40,
parity same,
type planar
},
planar {
left 13,
ltop 10,
lbottom 39,
right 16,
rtop 17,
rbottom 43,
parity same,
type planar
},
planar {
left 18,
ltop 15,
lbottom 46,
right 20,
rtop 19,
rbottom 49,
parity same,
type planar
},
planar {
left 22,
ltop 19,
lbottom 52,
right 23,
rtop 21,
rbottom 53,
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 {
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 106603, 10, -4 },
{ 3732, 10, -3 },
{ 115263, 10, -4 },
{ 115263, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 123923, 10, -4 },
{ 115263, 10, -4 },
{ 123923, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 2, 10, 0 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 85297, 10, -4 },
{ 93267, 10, -4 },
{ 84607, 10, -4 },
{ 76636, 10, -4 },
{ 101928, 10, -4 },
{ 93957, 10, -4 },
{ 6001, 10, -3 },
{ 71962, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 63301, 10, -4 },
{ 106603, 10, -4 },
{ 3732, 10, -3 },
{ 120632, 10, -4 },
{ 113142, 10, -4 },
{ 109157, 10, -4 },
{ 23291, 10, -4 },
{ 34766, 10, -4 },
{ 30781, 10, -4 },
{ 129292, 10, -4 },
{ 109157, 10, -4 },
{ 113142, 10, -4 },
{ 129292, 10, -4 },
{ 93957, 10, -4 },
{ 101928, 10, -4 },
{ 120632, 10, -4 },
{ 106603, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 83176, 10, -4 },
{ 87162, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 }
},
y {
{ -35, 10, -1 },
{ -4, 10, 0 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ -25, 10, -1 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ -25, 10, -1 },
{ -25, 10, -1 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ -25, 10, -1 },
{ -25, 10, -1 },
{ -2, 10, 0 },
{ -1, 10, 0 },
{ -2, 10, 0 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ -5, 10, -1 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ -2975, 10, -3 },
{ -2975, 10, -3 },
{ -1525, 10, -3 },
{ -1525, 10, -3 },
{ -1525, 10, -3 },
{ -1525, 10, -3 },
{ -281, 10, -2 },
{ -312, 10, -2 },
{ -1525, 10, -3 },
{ -1525, 10, -3 },
{ -138, 10, -2 },
{ -312, 10, -2 },
{ -312, 10, -2 },
{ -231, 10, -2 },
{ -4174, 10, -4 },
{ -11077, 10, -4 },
{ -231, 10, -2 },
{ -11077, 10, -4 },
{ -4174, 10, -4 },
{ -81, 10, -2 },
{ 11077, 10, -4 },
{ 4174, 10, -4 },
{ 81, 10, -2 },
{ 1525, 10, -3 },
{ 1525, 10, -3 },
{ 231, 10, -2 },
{ 312, 10, -2 },
{ 369, 10, -4 },
{ -19, 10, -2 },
{ -10369, 10, -4 },
{ 26077, 10, -4 },
{ 19174, 10, -4 },
{ -462, 10, -2 },
{ 462, 10, -2 }
},
style {
annotation {
wedge-down
},
aid1 {
8
},
aid2 {
1
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 473, 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 4
},
{
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 2
},
{
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 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 "2021.05.07"
},
value binary '00000371F07838000000000000000000000000000000000000000000
00000000000000000000001A00000C00000814A08002020800000200880020D208000000002000
0008080100000800041200010000500004C0000800020000000000000000000000000000000000
000000000000000000'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 "(4Z,7Z,10Z,15E,17R,19Z)-17-hydroperoxydocosa-4,7,10,15,19-
pentaenoic acid"
},
{
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 "(4Z,7Z,10Z,15E,17R,19Z)-17-hydroperoxydocosa-4,7,10,15,19-
pentaenoic acid"
},
{
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 "(4Z,7Z,10Z,15E,17R,19Z)-17-hydroperoxydocosa-4,7,10,15,19-pentaenoic acid"
},
{
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 "(4Z,7Z,10Z,15E,17R,19Z)-17-hydroperoxydocosa-4,7,10,15,19-
pentaenoic acid"
},
{
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 "(4Z,7Z,10Z,15E,17R,19Z)-17-(dioxidanyl)docosa-4,7,10,15,19
-pentaenoic acid"
},
{
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 "(4Z,7Z,10Z,15E,17R,19Z)-17-hydroperoxydocosa-4,7,10,15,19-
pentaenoic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H34O4/c1-2-3-15-18-21(26-25)19-16-13-11-9-7-5-
4-6-8-10-12-14-17-20-22(23)24/h3,5-8,12,14-16,19,21,25H,2,4,9-11,13,17-18,20H2
,1H3,(H,23,24)/b7-5-,8-6-,14-12-,15-3-,19-16+/t21-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KSRMFSQMWCASKE-OPYBMGHUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 53, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "362.24570956"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H34O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "362.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC=CCC(C=CCCCC=CCC=CCC=CCCC(=O)O)OO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC/C=C\C[C@H](/C=C/CCC/C=C\C/C=C\C/C=C\CCC(=O)O)OO"
},
{
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 { 668, 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 "362.24570956"
}
},
count {
heavy-atom 26,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 5,
bond-chiral-def 5,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}