PC-Compounds ::= {
{
id {
id cid 6438938
},
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
},
element {
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
12,
13,
13,
15,
15,
16,
16,
17,
17,
17,
17,
18,
18,
19,
20,
20,
20,
21,
21,
22,
22,
23
},
aid2 {
9,
37,
13,
48,
14,
49,
14,
24,
50,
24,
8,
9,
25,
26,
10,
27,
28,
11,
29,
14,
30,
31,
16,
32,
13,
15,
33,
34,
18,
35,
19,
36,
21,
38,
19,
20,
39,
40,
22,
42,
41,
24,
43,
44,
23,
45,
23,
46,
47
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 1,
top 7,
bottom 11,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 18,
bottom 12,
below 35,
parity counterclockwise,
type tetrahedral
},
planar {
left 11,
ltop 9,
lbottom 32,
right 16,
rtop 21,
rbottom 38,
parity same,
type planar
},
planar {
left 15,
ltop 12,
lbottom 36,
right 19,
rtop 17,
rbottom 41,
parity same,
type planar
},
planar {
left 18,
ltop 13,
lbottom 42,
right 22,
rtop 46,
rbottom 23,
parity opposite,
type planar
},
planar {
left 21,
ltop 16,
lbottom 45,
right 23,
rtop 47,
rbottom 22,
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
},
conformers {
{
x {
{ 111972, 10, -4 },
{ 85991, 10, -4 },
{ 155273, 10, -4 },
{ 146613, 10, -4 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 120632, 10, -4 },
{ 129292, 10, -4 },
{ 111972, 10, -4 },
{ 137953, 10, -4 },
{ 103312, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 146613, 10, -4 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 3403, 10, -3 },
{ 124617, 10, -4 },
{ 116647, 10, -4 },
{ 125307, 10, -4 },
{ 133278, 10, -4 },
{ 106603, 10, -4 },
{ 141938, 10, -4 },
{ 133967, 10, -4 },
{ 103312, 10, -4 },
{ 6655, 10, -3 },
{ 62565, 10, -4 },
{ 77331, 10, -4 },
{ 7404, 10, -3 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 55335, 10, -4 },
{ 47365, 10, -4 },
{ 6001, 10, -3 },
{ 71962, 10, -4 },
{ 38705, 10, -4 },
{ 46675, 10, -4 },
{ 100021, 10, -4 },
{ 9136, 10, -3 },
{ 80622, 10, -4 },
{ 85991, 10, -4 },
{ 160643, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 175, 10, -2 },
{ -175, 10, -2 },
{ 325, 10, -2 },
{ 175, 10, -2 },
{ -325, 10, -2 },
{ -175, 10, -2 },
{ 325, 10, -2 },
{ 275, 10, -2 },
{ 275, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ -175, 10, -2 },
{ -125, 10, -2 },
{ 275, 10, -2 },
{ -275, 10, -2 },
{ 275, 10, -2 },
{ -275, 10, -2 },
{ -25, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ 175, 10, -2 },
{ 25, 10, -2 },
{ 125, 10, -2 },
{ -275, 10, -2 },
{ 3725, 10, -3 },
{ 3725, 10, -3 },
{ 2275, 10, -3 },
{ 2275, 10, -3 },
{ 244, 10, -2 },
{ 3725, 10, -3 },
{ 3725, 10, -3 },
{ 387, 10, -2 },
{ -11674, 10, -4 },
{ -18577, 10, -4 },
{ -187, 10, -2 },
{ -306, 10, -2 },
{ 144, 10, -2 },
{ 306, 10, -2 },
{ -2275, 10, -3 },
{ -2275, 10, -3 },
{ -387, 10, -2 },
{ 6, 10, -2 },
{ -3725, 10, -3 },
{ -3725, 10, -3 },
{ 144, 10, -2 },
{ -6, 10, -2 },
{ 156, 10, -2 },
{ -237, 10, -2 },
{ 294, 10, -2 },
{ -294, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-down
},
aid1 {
9,
13
},
aid2 {
1,
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 { 476, 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 6
},
{
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 4
},
{
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 '00000371E07838000000000000000000000000000000000000000000
00000000000000000000001A00000800000814A08002000800000200880020D208000000002000
0008080100000808141200010000500004C000089003886C044000000000000000000000000000
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 "(4Z,7R,8E,10E,12Z,14S)-7,14-dihydroxyoctadeca-4,8,10,12-te
traenedioic 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 "(4Z,7R,8E,10E,12Z,14S)-7,14-dihydroxyoctadeca-4,8,10,12-te
traenedioic 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 "(4Z,7R,8E,10E,12Z,14
S)-7,14-dihydroxyoctadeca-4,8,10,12-tetraenedioic 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 "(4Z,7R,8E,10E,12Z,14S)-7,14-dihydroxyoctadeca-4,8,10,12-te
traenedioic 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 "(4Z,7R,8E,10E,12Z,14S)-7,14-bis(oxidanyl)octadeca-4,8,10,1
2-tetraenedioic 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 "(4Z,7R,8E,10E,12Z,14S)-7,14-dihydroxyoctadeca-4,8,10,12-te
traenedioic 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/C18H26O6/c19-15(11-6-3-7-13-17(21)22)9-4-1-2-5-10
-16(20)12-8-14-18(23)24/h1-6,9-10,15-16,19-20H,7-8,11-14H2,(H,21,22)(H,23,24)/
b2-1+,6-3-,9-4+,10-5-/t15-,16+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XWRIIHRGMKHPHN-USRRKILKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 15, 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 "338.17293854"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H26O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "338.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C(CC(C=CC=CC=CC(CC=CCCC(=O)O)O)O)CC(=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 "C(C[C@@H](/C=C\C=C\C=C\[C@@H](C/C=C\CCC(=O)O)O)O)CC(=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 { 115, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "338.17293854"
}
},
count {
heavy-atom 24,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}