PC-Compounds ::= {
{
id {
id cid 60060300
},
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,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
12,
13,
13,
13,
14,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23
},
aid2 {
8,
44,
15,
55,
24,
56,
24,
6,
7,
25,
26,
8,
27,
28,
9,
29,
30,
11,
31,
10,
32,
33,
34,
35,
36,
16,
37,
13,
17,
38,
39,
18,
40,
41,
15,
19,
42,
43,
20,
45,
21,
46,
19,
47,
24,
48,
49,
50,
22,
51,
23,
52,
23,
53,
54
},
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,
double,
single,
single,
single,
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
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 6,
bottom 11,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 14,
bottom 20,
below 45,
parity any,
type tetrahedral
},
planar {
left 11,
ltop 8,
lbottom 37,
right 16,
rtop 46,
rbottom 21,
parity opposite,
type planar
},
planar {
left 17,
ltop 12,
lbottom 47,
right 19,
rtop 14,
rbottom 50,
parity same,
type planar
},
planar {
left 20,
ltop 15,
lbottom 51,
right 22,
rtop 53,
rbottom 23,
parity opposite,
type planar
},
planar {
left 21,
ltop 16,
lbottom 52,
right 23,
rtop 54,
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,
51,
52,
53,
54,
55,
56
},
conformers {
{
x {
{ 132583, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 149904, 10, -4 },
{ 141244, 10, -4 },
{ 158564, 10, -4 },
{ 132583, 10, -4 },
{ 167224, 10, -4 },
{ 175885, 10, -4 },
{ 123923, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 115263, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 153889, 10, -4 },
{ 145919, 10, -4 },
{ 137258, 10, -4 },
{ 145229, 10, -4 },
{ 154579, 10, -4 },
{ 162549, 10, -4 },
{ 137953, 10, -4 },
{ 17121, 10, -3 },
{ 163239, 10, -4 },
{ 172785, 10, -4 },
{ 181254, 10, -4 },
{ 178985, 10, -4 },
{ 123923, 10, -4 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 67287, 10, -4 },
{ 59316, 10, -4 },
{ 137953, 10, -4 },
{ 66592, 10, -4 },
{ 115263, 10, -4 },
{ 40611, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 66592, 10, -4 },
{ 23291, 10, -4 }
},
y {
{ -25, 10, -2 },
{ -275, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ 125, 10, -2 },
{ -175, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ -125, 10, -2 },
{ 175, 10, -2 },
{ -7751, 10, -4 },
{ -7751, 10, -4 },
{ -2225, 10, -3 },
{ -2225, 10, -3 },
{ -2225, 10, -3 },
{ -2225, 10, -3 },
{ -94, 10, -2 },
{ -7751, 10, -4 },
{ -7751, 10, -4 },
{ -22869, 10, -4 },
{ -206, 10, -2 },
{ -12131, 10, -4 },
{ -237, 10, -2 },
{ -3577, 10, -4 },
{ 3326, 10, -4 },
{ 3577, 10, -4 },
{ -3326, 10, -4 },
{ -7751, 10, -4 },
{ -7751, 10, -4 },
{ 6, 10, -2 },
{ -206, 10, -2 },
{ -63, 10, -2 },
{ -156, 10, -2 },
{ 11423, 10, -4 },
{ 18326, 10, -4 },
{ -237, 10, -2 },
{ -63, 10, -2 },
{ -237, 10, -2 },
{ -237, 10, -2 },
{ -63, 10, -2 },
{ -306, 10, -2 },
{ 306, 10, -2 }
},
style {
annotation {
wedge-up,
wavy
},
aid1 {
8,
15
},
aid2 {
1,
2
}
}
}
}
}
},
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 "3.4.6.11",
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
00000000000000000000001A00000800000814A08002020800000200880020D208000000002000
0008080100000808141200010000500004C00008900388C0000000000000000000000000000000
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 "(5Z,9E,11E,13E,15S)-8,15-dihydroxyicosa-5,9,11,13-tetraeno
ic 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 "(5Z,9E,11E,13E,15S)-8,15-dihydroxyeicosa-5,9,11,13-tetraen
oic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z,9E,11E,13E,15S)-8,1
5-dihydroxyicosa-5,9,11,13-tetraenoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z,9E,11E,13E,15S)-8,15-dihydroxyicosa-5,9,11,13-tetraeno
ic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z,9E,11E,13E,15S)-8,15-bis(oxidanyl)icosa-5,9,11,13-tetr
aenoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z,9E,11E,13E,15S)-8,15-dihydroxyeicosa-5,9,11,13-tetraen
oic 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/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)1
6-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3
,(H,23,24)/b5-4+,11-6-,14-9+,15-10+/t18-,19?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "NNPWRKSGORGTIM-SIKOIXALSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 39, 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(C=CC=CC=CC(CC=CCCCC(=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 "CCCCC[C@@H](/C=C/C=C/C=C/C(C/C=C\CCCC(=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 1,
atom-chiral-undef 1,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}