PC-Compounds ::= {
{
id {
id cid 54511047
},
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
},
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,
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,
3,
3,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
14,
15,
15,
15,
16,
17,
17,
18,
18,
20,
20,
21,
21,
22,
22,
23,
23,
24
},
aid2 {
12,
51,
17,
54,
19,
56,
19,
6,
7,
25,
26,
8,
27,
28,
13,
29,
30,
15,
31,
32,
10,
11,
33,
34,
12,
35,
36,
18,
37,
38,
19,
39,
16,
40,
16,
17,
41,
42,
43,
44,
45,
46,
20,
47,
21,
48,
22,
49,
23,
50,
24,
52,
24,
53,
55
},
order {
single,
single,
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 1,
top 10,
bottom 19,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 20,
bottom 14,
below 47,
parity counterclockwise,
type tetrahedral
},
planar {
left 13,
ltop 7,
lbottom 40,
right 16,
rtop 14,
rbottom 46,
parity any,
type planar
},
planar {
left 18,
ltop 11,
lbottom 48,
right 21,
rtop 23,
rbottom 50,
parity any,
type planar
},
planar {
left 20,
ltop 17,
lbottom 49,
right 22,
rtop 24,
rbottom 52,
parity any,
type planar
},
planar {
left 23,
ltop 21,
lbottom 53,
right 24,
rtop 22,
rbottom 55,
parity any,
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
},
conformers {
{
x {
{ 175885, 10, -4 },
{ 89282, 10, -4 },
{ 193205, 10, -4 },
{ 184545, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 158564, 10, -4 },
{ 167224, 10, -4 },
{ 149904, 10, -4 },
{ 175885, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 141244, 10, -4 },
{ 184545, 10, -4 },
{ 97942, 10, -4 },
{ 132583, 10, -4 },
{ 106603, 10, -4 },
{ 123923, 10, -4 },
{ 115263, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 154579, 10, -4 },
{ 162549, 10, -4 },
{ 17121, 10, -3 },
{ 163239, 10, -4 },
{ 153889, 10, -4 },
{ 145919, 10, -4 },
{ 181254, 10, -4 },
{ 63301, 10, -4 },
{ 84607, 10, -4 },
{ 76636, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 71962, 10, -4 },
{ 94651, 10, -4 },
{ 141244, 10, -4 },
{ 97942, 10, -4 },
{ 132583, 10, -4 },
{ 170515, 10, -4 },
{ 106603, 10, -4 },
{ 123923, 10, -4 },
{ 83913, 10, -4 },
{ 115263, 10, -4 },
{ 198574, 10, -4 }
},
y {
{ -1095, 10, -3 },
{ -1095, 10, -3 },
{ -95, 10, -3 },
{ 1405, 10, -3 },
{ 405, 10, -3 },
{ -95, 10, -3 },
{ -95, 10, -3 },
{ 405, 10, -3 },
{ -95, 10, -3 },
{ 405, 10, -3 },
{ 405, 10, -3 },
{ -95, 10, -3 },
{ 405, 10, -3 },
{ 405, 10, -3 },
{ -95, 10, -3 },
{ -95, 10, -3 },
{ -95, 10, -3 },
{ -95, 10, -3 },
{ 405, 10, -3 },
{ 405, 10, -3 },
{ 405, 10, -3 },
{ -95, 10, -3 },
{ -95, 10, -3 },
{ 405, 10, -3 },
{ 8799, 10, -4 },
{ 8799, 10, -4 },
{ -5699, 10, -4 },
{ -5699, 10, -4 },
{ -5699, 10, -4 },
{ -5699, 10, -4 },
{ 8799, 10, -4 },
{ 8799, 10, -4 },
{ -5699, 10, -4 },
{ -5699, 10, -4 },
{ 8799, 10, -4 },
{ 8799, 10, -4 },
{ 8799, 10, -4 },
{ 8799, 10, -4 },
{ -405, 10, -3 },
{ 1025, 10, -3 },
{ 8799, 10, -4 },
{ 8799, 10, -4 },
{ 4419, 10, -4 },
{ -405, 10, -3 },
{ -6319, 10, -4 },
{ -715, 10, -3 },
{ -405, 10, -3 },
{ -715, 10, -3 },
{ 1025, 10, -3 },
{ 1025, 10, -3 },
{ -1405, 10, -3 },
{ -715, 10, -3 },
{ -715, 10, -3 },
{ -1405, 10, -3 },
{ 1025, 10, -3 },
{ 215, 10, -3 }
},
style {
annotation {
wedge-up,
crossed,
wedge-down,
crossed,
crossed,
crossed
},
aid1 {
12,
13,
17,
18,
20,
23
},
aid2 {
1,
16,
2,
21,
22,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.09.13"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 421, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 14
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07838000000000000000000000000000000000000000000
00000000000000000000001A00000800000814A08002020800000200880020D208020000002000
0008080140000809141200010000500004C0000990038848000000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,12R)-2,12-dihydroxyicosa-6,8,10,14-tetraenoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,12R)-2,12-dihydroxyeicosa-6,8,10,14-tetraenoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,12R)-2,12-dihydroxyicosa-6,8,10,14-tetra
enoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,12R)-2,12-dihydroxyicosa-6,8,10,14-tetraenoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,12R)-2,12-bis(oxidanyl)icosa-6,8,10,14-tetraenoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,12R)-2,12-dihydroxyeicosa-6,8,10,14-tetraenoic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18(21)16-13-10-7-6-8-
11-14-17-19(22)20(23)24/h6-10,12-13,16,18-19,21-22H,2-5,11,14-15,17H2,1H3,(H,2
3,24)/t18-,19+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "YJDJTRBWBZNAMH-MOPGFXCFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 47, 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 "336.23005950"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H32O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "336.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCC=CCC(C=CC=CC=CCCCC(C(=O)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCC=CC[C@H](C=CC=CC=CCCC[C@@H](C(=O)O)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 778, 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 "336.23005950"
}
},
count {
heavy-atom 24,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 4,
bond-chiral-def 0,
bond-chiral-undef 4,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}