PC-Compounds ::= {
{
id {
id cid 23724727
},
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
},
element {
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22
},
aid2 {
4,
11,
13,
41,
13,
43,
6,
7,
23,
24,
8,
25,
26,
9,
27,
28,
10,
29,
30,
11,
31,
32,
12,
33,
34,
13,
35,
14,
36,
15,
37,
16,
38,
39,
17,
40,
18,
42,
19,
44,
45,
20,
46,
21,
47,
22,
48,
49,
50,
51,
52
},
order {
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 1,
top 13,
bottom 9,
below 35,
parity counterclockwise,
type tetrahedral
},
planar {
left 12,
ltop 10,
lbottom 36,
right 14,
rtop 15,
rbottom 37,
parity same,
type planar
},
planar {
left 16,
ltop 15,
lbottom 40,
right 17,
rtop 18,
rbottom 42,
parity same,
type planar
},
planar {
left 19,
ltop 18,
lbottom 46,
right 20,
rtop 21,
rbottom 47,
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
},
conformers {
{
x {
{ 103312, 10, -4 },
{ 120632, 10, -4 },
{ 111972, 10, -4 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 94651, 10, -4 },
{ 5135, 10, -3 },
{ 103312, 10, -4 },
{ 4269, 10, -3 },
{ 111972, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 81316, 10, -4 },
{ 73346, 10, -4 },
{ 64685, 10, -4 },
{ 72656, 10, -4 },
{ 82006, 10, -4 },
{ 89976, 10, -4 },
{ 63996, 10, -4 },
{ 56025, 10, -4 },
{ 98637, 10, -4 },
{ 90666, 10, -4 },
{ 47365, 10, -4 },
{ 55335, 10, -4 },
{ 108681, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 3615, 10, -3 },
{ 40135, 10, -4 },
{ 2, 10, 0 },
{ 126002, 10, -4 },
{ 2, 10, 0 },
{ 94651, 10, -4 },
{ 40135, 10, -4 },
{ 3615, 10, -3 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 55335, 10, -4 },
{ 47365, 10, -4 },
{ 5691, 10, -3 },
{ 6538, 10, -3 },
{ 6311, 10, -3 }
},
y {
{ 81, 10, -2 },
{ 181, 10, -2 },
{ 331, 10, -2 },
{ 31, 10, -2 },
{ 231, 10, -2 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 231, 10, -2 },
{ 231, 10, -2 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 231, 10, -2 },
{ 231, 10, -2 },
{ 181, 10, -2 },
{ 81, 10, -2 },
{ 31, 10, -2 },
{ -69, 10, -2 },
{ -119, 10, -2 },
{ -219, 10, -2 },
{ -269, 10, -2 },
{ -219, 10, -2 },
{ -269, 10, -2 },
{ 27849, 10, -4 },
{ 27849, 10, -4 },
{ 1335, 10, -3 },
{ 1335, 10, -3 },
{ 1335, 10, -3 },
{ 1335, 10, -3 },
{ 27849, 10, -4 },
{ 27849, 10, -4 },
{ 27849, 10, -4 },
{ 27849, 10, -4 },
{ 1335, 10, -3 },
{ 1335, 10, -3 },
{ 15, 10, -1 },
{ 293, 10, -2 },
{ 212, 10, -2 },
{ 2274, 10, -4 },
{ 9177, 10, -4 },
{ 62, 10, -2 },
{ 212, 10, -2 },
{ -1, 10, 0 },
{ -31, 10, -2 },
{ -12977, 10, -4 },
{ -6074, 10, -4 },
{ -25, 10, -1 },
{ -331, 10, -2 },
{ -1715, 10, -3 },
{ -1715, 10, -3 },
{ -32269, 10, -4 },
{ -3, 10, 0 },
{ -21531, 10, -4 }
},
style {
annotation {
wedge-down
},
aid1 {
11
},
aid2 {
1
}
}
}
}
}
},
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 { 345, 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 14
},
{
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 '00000371E07838000000000000000000000000000000000000000000
00000000000000000000001A00000C00000814A08002020800000200880020D208020000002000
0008080140000801001200010000400004800009000388C8A08000000000000000000000000000
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 "(2R,9Z,12Z,15Z)-2-hydroperoxyoctadeca-9,12,15-trienoic 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 "(2R,9Z,12Z,15Z)-2-hydroperoxyoctadeca-9,12,15-trienoic 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 "(2R,9Z,12Z,15Z)-2-hydroperoxyo
ctadeca-9,12,15-trienoic 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 "(2R,9Z,12Z,15Z)-2-hydroperoxyoctadeca-9,12,15-trienoic 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 "(2R,9Z,12Z,15Z)-2-(dioxidanyl)octadeca-9,12,15-trienoic
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 "(2R,9Z,12Z,15Z)-2-hydroperoxyoctadeca-9,12,15-trienoic 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/C18H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-
17(22-21)18(19)20/h3-4,6-7,9-10,17,21H,2,5,8,11-16H2,1H3,(H,19,20)/b4-3-,7-6-,
10-9-/t17-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BFDKCISGMFXZOW-KITAFTRQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 52, 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 "310.21440943"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H30O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "310.4"
},
{
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=CCC=CCCCCCCC(C(=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=C\C/C=C\CCCCCC[C@H](C(=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 "310.21440943"
}
},
count {
heavy-atom 22,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}