PC-Compounds ::= {
{
id {
id cid 56666390
},
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
},
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22
},
aid2 {
4,
5,
23,
57,
23,
5,
6,
24,
7,
25,
9,
26,
27,
8,
28,
29,
31,
32,
33,
10,
30,
11,
34,
12,
35,
36,
13,
37,
38,
14,
39,
40,
15,
41,
42,
16,
43,
44,
17,
45,
46,
18,
47,
48,
19,
49,
20,
50,
21,
51,
52,
22,
53,
54,
23,
55,
56
},
order {
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 1,
top 5,
bottom 6,
below 24,
parity any,
type tetrahedral
},
tetrahedral {
center 5,
above 1,
top 4,
bottom 7,
below 25,
parity any,
type tetrahedral
},
planar {
left 9,
ltop 6,
lbottom 30,
right 10,
rtop 11,
rbottom 34,
parity same,
type planar
},
planar {
left 18,
ltop 17,
lbottom 49,
right 19,
rtop 20,
rbottom 50,
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
},
conformers {
{
x {
{ 90991, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 85991, 10, -4 },
{ 95991, 10, -4 },
{ 77331, 10, -4 },
{ 104651, 10, -4 },
{ 113312, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 81607, 10, -4 },
{ 100375, 10, -4 },
{ 81316, 10, -4 },
{ 73346, 10, -4 },
{ 108637, 10, -4 },
{ 100666, 10, -4 },
{ 68671, 10, -4 },
{ 110212, 10, -4 },
{ 118681, 10, -4 },
{ 116412, 10, -4 },
{ 54641, 10, -4 },
{ 66116, 10, -4 },
{ 62131, 10, -4 },
{ 45244, 10, -4 },
{ 4923, 10, -3 },
{ 57456, 10, -4 },
{ 53471, 10, -4 },
{ 36584, 10, -4 },
{ 40569, 10, -4 },
{ 48796, 10, -4 },
{ 4481, 10, -3 },
{ 27924, 10, -4 },
{ 31909, 10, -4 },
{ 40135, 10, -4 },
{ 3615, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 3615, 10, -3 },
{ 40135, 10, -4 },
{ 31909, 10, -4 },
{ 27924, 10, -4 },
{ 4481, 10, -3 },
{ 48796, 10, -4 },
{ 5135, 10, -3 }
},
y {
{ -6243, 10, -3 },
{ 5623, 10, -3 },
{ 5623, 10, -3 },
{ -5377, 10, -3 },
{ -5377, 10, -3 },
{ -4877, 10, -3 },
{ -4877, 10, -3 },
{ -5377, 10, -3 },
{ -5377, 10, -3 },
{ -4877, 10, -3 },
{ -3877, 10, -3 },
{ -3377, 10, -3 },
{ -2377, 10, -3 },
{ -1877, 10, -3 },
{ -877, 10, -3 },
{ -377, 10, -3 },
{ 623, 10, -3 },
{ 1123, 10, -3 },
{ 2123, 10, -3 },
{ 2623, 10, -3 },
{ 3623, 10, -3 },
{ 4123, 10, -3 },
{ 5123, 10, -3 },
{ -58154, 10, -4 },
{ -58154, 10, -4 },
{ -4402, 10, -3 },
{ -4402, 10, -3 },
{ -4402, 10, -3 },
{ -4402, 10, -3 },
{ -5997, 10, -3 },
{ -59139, 10, -4 },
{ -5687, 10, -3 },
{ -484, 10, -2 },
{ -5187, 10, -3 },
{ -39846, 10, -4 },
{ -32944, 10, -4 },
{ -32693, 10, -4 },
{ -39596, 10, -4 },
{ -24846, 10, -4 },
{ -17944, 10, -4 },
{ -17693, 10, -4 },
{ -24596, 10, -4 },
{ -9846, 10, -4 },
{ -2944, 10, -4 },
{ -2693, 10, -4 },
{ -9596, 10, -4 },
{ 5154, 10, -4 },
{ 12056, 10, -4 },
{ 813, 10, -3 },
{ 2433, 10, -3 },
{ 20404, 10, -4 },
{ 27307, 10, -4 },
{ 42056, 10, -4 },
{ 35154, 10, -4 },
{ 35404, 10, -4 },
{ 42307, 10, -4 },
{ 6243, 10, -3 }
},
style {
annotation {
wavy,
wavy
},
aid1 {
4,
5
},
aid2 {
6,
7
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.02.08"
},
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 { 36, 10, 1 }
},
{
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 1
},
{
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 15
},
{
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 '00000371F07830000000000000000000000012000000000000000000
00000000000000000000001A00000800000814A08002020800000600880020D208000000002000
0008080100000800001200010002400004C0000800038880800000000000000000000000000000
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-(3-ethyloxiran-2-yl)hexadeca-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-(3-ethyl-2-oxiranyl)hexadeca-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-(3-ethyloxiran-2-yl)hexadeca-5,1
4-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-(3-ethyloxiran-2-yl)hexadeca-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-(3-ethyloxiran-2-yl)hexadeca-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-(3-ethyloxiran-2-yl)hexadeca-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/C20H34O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7
-9-11-13-15-17-20(21)22/h9,11-12,14,18-19H,2-8,10,13,15-17H2,1H3,(H,21,22)/b11
-9-,14-12-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "CWJCMOOMELBSDW-YJKQCFOZSA-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 "322.25079494"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H34O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "322.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC1C(O1)CC=CCCCCCCCC=CCCCC(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC1C(O1)C/C=C\CCCCCCC/C=C\CCCC(=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 { 498, 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 "322.25079494"
}
},
count {
heavy-atom 23,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}