PC-Compounds ::= {
{
id {
id cid 59098333
},
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
},
element {
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22
},
aid2 {
12,
56,
23,
59,
23,
5,
6,
24,
25,
7,
26,
27,
8,
28,
29,
9,
30,
31,
10,
32,
33,
14,
34,
35,
17,
36,
37,
12,
13,
38,
39,
15,
40,
16,
41,
42,
15,
43,
44,
21,
45,
46,
18,
47,
19,
48,
20,
49,
50,
22,
51,
52,
53,
54,
55,
23,
57,
58
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 1,
top 11,
bottom 15,
below 40,
parity any,
type tetrahedral
},
planar {
left 14,
ltop 9,
lbottom 43,
right 15,
rtop 12,
rbottom 44,
parity same,
type planar
},
planar {
left 17,
ltop 10,
lbottom 47,
right 18,
rtop 19,
rbottom 48,
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
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 2, 10, 0 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 95388, 10, -4 },
{ 91403, 10, -4 },
{ 74516, 10, -4 },
{ 78501, 10, -4 },
{ 83176, 10, -4 },
{ 87162, 10, -4 },
{ 86728, 10, -4 },
{ 82742, 10, -4 },
{ 104048, 10, -4 },
{ 100063, 10, -4 },
{ 65856, 10, -4 },
{ 69841, 10, -4 },
{ 91836, 10, -4 },
{ 95822, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 6001, 10, -3 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 77331, 10, -4 },
{ 63301, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 111972, 10, -4 },
{ 111972, 10, -4 },
{ 95822, 10, -4 },
{ 91836, 10, -4 },
{ 100063, 10, -4 },
{ 104048, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 49272, 10, -4 },
{ 87162, 10, -4 },
{ 83176, 10, -4 },
{ 80622, 10, -4 }
},
y {
{ 4, 10, 0 },
{ -55, 10, -1 },
{ -55, 10, -1 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ 35, 10, -1 },
{ 5, 10, -1 },
{ 4, 10, 0 },
{ -5, 10, -1 },
{ 55, 10, -1 },
{ 5, 10, 0 },
{ 5, 10, 0 },
{ 5, 10, 0 },
{ 55, 10, -1 },
{ 55, 10, -1 },
{ -1, 10, 0 },
{ -2, 10, 0 },
{ -25, 10, -1 },
{ -35, 10, -1 },
{ 5, 10, 0 },
{ -4, 10, 0 },
{ -5, 10, 0 },
{ 18923, 10, -4 },
{ 25826, 10, -4 },
{ 26077, 10, -4 },
{ 19174, 10, -4 },
{ 11077, 10, -4 },
{ 4174, 10, -4 },
{ 33923, 10, -4 },
{ 40826, 10, -4 },
{ 3923, 10, -4 },
{ 10826, 10, -4 },
{ 41077, 10, -4 },
{ 34174, 10, -4 },
{ -3923, 10, -4 },
{ -10826, 10, -4 },
{ 5975, 10, -3 },
{ 5975, 10, -3 },
{ 469, 10, -2 },
{ 4525, 10, -3 },
{ 4525, 10, -3 },
{ 531, 10, -2 },
{ 612, 10, -2 },
{ 5975, 10, -3 },
{ 5975, 10, -3 },
{ -69, 10, -2 },
{ -231, 10, -2 },
{ -19174, 10, -4 },
{ -26077, 10, -4 },
{ -40826, 10, -4 },
{ -33923, 10, -4 },
{ 55369, 10, -4 },
{ 469, 10, -2 },
{ 44631, 10, -4 },
{ 369, 10, -2 },
{ -34174, 10, -4 },
{ -41077, 10, -4 },
{ -612, 10, -2 }
},
style {
annotation {
wavy
},
aid1 {
12
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 321, 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 3
},
{
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 2
},
{
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 16
},
{
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 '00000371F07830000000000000000000000000000000000000000000
00000000000000000000001A00000800000814A08002020800000200880020D208000000002000
000808010000080014120001000050000480000810038880800000000000000000000000000000
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,14Z)-16-hydroxyicosa-5,14-dienoic 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,14Z)-16-hydroxyeicosa-5,14-dienoic 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,14Z)-16-hydroxyicosa-5,14-dienoic 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,14Z)-16-hydroxyicosa-5,14-dienoic 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,14Z)-16-oxidanylicosa-5,14-dienoic 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,14Z)-16-hydroxyeicosa-5,14-dienoic 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/C20H36O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-
11-13-15-18-20(22)23/h9,11,14,17,19,21H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/
b11-9-,17-14-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "NCSGPHRDEINTQO-KXHJQAKWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 59, 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 "324.26644501"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H36O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "324.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCC(C=CCCCCCCCC=CCCCC(=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=C\CCCCCCC/C=C\CCCC(=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 { 575, 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 "324.26644501"
}
},
count {
heavy-atom 23,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}