PC-Compounds ::= {
{
id {
id cid 20839205
},
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
},
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
24,
24,
24
},
aid2 {
5,
6,
7,
32,
23,
54,
23,
6,
7,
25,
8,
26,
9,
27,
10,
28,
29,
11,
30,
12,
31,
13,
33,
14,
34,
15,
35,
36,
16,
37,
38,
17,
39,
20,
40,
18,
41,
19,
42,
43,
21,
44,
45,
22,
46,
23,
47,
48,
24,
49,
50,
51,
52,
53
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 1,
top 6,
bottom 7,
below 25,
parity any,
type tetrahedral
},
tetrahedral {
center 6,
above 1,
top 5,
bottom 8,
below 26,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 2,
top 5,
bottom 9,
below 27,
parity any,
type tetrahedral
},
planar {
left 9,
ltop 7,
lbottom 30,
right 11,
rtop 33,
rbottom 13,
parity opposite,
type planar
},
planar {
left 10,
ltop 8,
lbottom 31,
right 12,
rtop 34,
rbottom 14,
parity opposite,
type planar
},
planar {
left 15,
ltop 13,
lbottom 39,
right 17,
rtop 41,
rbottom 18,
parity opposite,
type planar
},
planar {
left 16,
ltop 14,
lbottom 40,
right 20,
rtop 46,
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
},
conformers {
{
x {
{ 125632, 10, -4 },
{ 111972, 10, -4 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 120632, 10, -4 },
{ 130632, 10, -4 },
{ 111972, 10, -4 },
{ 139292, 10, -4 },
{ 103312, 10, -4 },
{ 147953, 10, -4 },
{ 94651, 10, -4 },
{ 156613, 10, -4 },
{ 85991, 10, -4 },
{ 165273, 10, -4 },
{ 77331, 10, -4 },
{ 173933, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 182594, 10, -4 },
{ 4269, 10, -3 },
{ 191254, 10, -4 },
{ 3403, 10, -3 },
{ 199914, 10, -4 },
{ 116248, 10, -4 },
{ 135016, 10, -4 },
{ 106603, 10, -4 },
{ 143278, 10, -4 },
{ 135307, 10, -4 },
{ 103312, 10, -4 },
{ 147953, 10, -4 },
{ 106603, 10, -4 },
{ 94651, 10, -4 },
{ 156613, 10, -4 },
{ 82006, 10, -4 },
{ 89976, 10, -4 },
{ 161288, 10, -4 },
{ 169258, 10, -4 },
{ 77331, 10, -4 },
{ 173933, 10, -4 },
{ 68671, 10, -4 },
{ 63996, 10, -4 },
{ 56025, 10, -4 },
{ 47365, 10, -4 },
{ 55335, 10, -4 },
{ 182594, 10, -4 },
{ 46675, 10, -4 },
{ 38705, 10, -4 },
{ 195239, 10, -4 },
{ 187269, 10, -4 },
{ 196814, 10, -4 },
{ 205284, 10, -4 },
{ 203014, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -1271, 10, -3 },
{ 1095, 10, -3 },
{ 95, 10, -3 },
{ -1405, 10, -3 },
{ -405, 10, -3 },
{ -405, 10, -3 },
{ 95, 10, -3 },
{ 95, 10, -3 },
{ -405, 10, -3 },
{ -405, 10, -3 },
{ 95, 10, -3 },
{ 95, 10, -3 },
{ -405, 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 },
{ 95, 10, -3 },
{ -405, 10, -3 },
{ -405, 10, -3 },
{ -8434, 10, -4 },
{ -8434, 10, -4 },
{ 405, 10, -3 },
{ 5699, 10, -4 },
{ 5699, 10, -4 },
{ -1025, 10, -3 },
{ -1025, 10, -3 },
{ 1405, 10, -3 },
{ 715, 10, -3 },
{ 715, 10, -3 },
{ -8799, 10, -4 },
{ -8799, 10, -4 },
{ -8799, 10, -4 },
{ -8799, 10, -4 },
{ 715, 10, -3 },
{ 715, 10, -3 },
{ -1025, 10, -3 },
{ 5699, 10, -4 },
{ 5699, 10, -4 },
{ -8799, 10, -4 },
{ -8799, 10, -4 },
{ -1025, 10, -3 },
{ 5699, 10, -4 },
{ 5699, 10, -4 },
{ 5699, 10, -4 },
{ 5699, 10, -4 },
{ -9419, 10, -4 },
{ -715, 10, -3 },
{ 1319, 10, -4 },
{ -215, 10, -3 }
},
style {
annotation {
wavy,
wavy,
wavy
},
aid1 {
5,
6,
7
},
aid2 {
1,
8,
2
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 462, 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 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 13
},
{
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 '00000371E07838000000000000000000000012000000000000000000
00000000000000000000001A00000800000814A08002020800000600880020D208000000002000
0008080100000801141200010002500005C0000B10038800000000000000000000000000000000
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 "(5E,8E)-10-hydroxy-10-[3-[(2E,5E)-octa-2,5-dienyl]oxiran-2
-yl]deca-5,8-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 "(5E,8E)-10-hydroxy-10-[3-[(2E,5E)-octa-2,5-dienyl]-2-oxira
nyl]deca-5,8-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 "(5E,8E)-10-hydroxy-10-[3-[(2E,5E
I>)-octa-2,5-dienyl]oxiran-2-yl]deca-5,8-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 "(5E,8E)-10-hydroxy-10-[3-[(2E,5E)-octa-2,5-dienyl]oxiran-2
-yl]deca-5,8-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 "(5E,8E)-10-[3-[(2E,5E)-octa-2,5-dienyl]oxiran-2-yl]-10-oxi
danyl-deca-5,8-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 "(5E,8E)-10-hydroxy-10-[3-[(2E,5E)-octa-2,5-dienyl]oxiran-2
-yl]deca-5,8-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/C20H30O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-
11-8-6-7-10-13-16-19(22)23/h3-4,6-7,9,11-12,14,17-18,20-21H,2,5,8,10,13,15-16H
2,1H3,(H,22,23)/b4-3+,7-6+,12-9+,14-11+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "OBMDDWFJCHGNRL-CQZYIZKUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 36, 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 "334.21440943"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H30O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "334.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC=CCC=CCC1C(O1)C(C=CCC=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 "CC/C=C/C/C=C/CC1C(O1)C(/C=C/C/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 { 701, 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 "334.21440943"
}
},
count {
heavy-atom 24,
atom-chiral 3,
atom-chiral-def 0,
atom-chiral-undef 3,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}