PC-Compounds ::= {
{
id {
id cid 11976859
},
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,
o,
c,
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,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
19,
20,
20,
20,
21,
21,
22,
23,
23,
23,
25,
25,
25
},
aid2 {
5,
6,
13,
44,
24,
25,
24,
6,
7,
26,
9,
27,
8,
28,
29,
10,
30,
31,
11,
32,
12,
33,
34,
13,
35,
14,
36,
37,
15,
38,
39,
40,
41,
16,
42,
43,
17,
45,
18,
46,
21,
47,
48,
20,
22,
49,
50,
23,
51,
52,
22,
53,
54,
24,
55,
56,
57,
58,
59
},
order {
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 1,
top 7,
bottom 6,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 1,
top 9,
bottom 5,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 15,
bottom 11,
below 38,
parity counterclockwise,
type tetrahedral
},
planar {
left 9,
ltop 6,
lbottom 32,
right 11,
rtop 35,
rbottom 13,
parity opposite,
type planar
},
planar {
left 16,
ltop 15,
lbottom 45,
right 17,
rtop 18,
rbottom 46,
parity same,
type planar
},
planar {
left 21,
ltop 18,
lbottom 53,
right 22,
rtop 19,
rbottom 54,
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 {
{ 90991, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 95991, 10, -4 },
{ 85991, 10, -4 },
{ 104651, 10, -4 },
{ 113312, 10, -4 },
{ 77331, 10, -4 },
{ 121972, 10, -4 },
{ 68671, 10, -4 },
{ 130632, 10, -4 },
{ 6001, 10, -3 },
{ 139292, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 100375, 10, -4 },
{ 81607, 10, -4 },
{ 108637, 10, -4 },
{ 100666, 10, -4 },
{ 109326, 10, -4 },
{ 117297, 10, -4 },
{ 77331, 10, -4 },
{ 125957, 10, -4 },
{ 117987, 10, -4 },
{ 68671, 10, -4 },
{ 126647, 10, -4 },
{ 134617, 10, -4 },
{ 6538, 10, -3 },
{ 142392, 10, -4 },
{ 144662, 10, -4 },
{ 136192, 10, -4 },
{ 47365, 10, -4 },
{ 55335, 10, -4 },
{ 54641, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 3615, 10, -3 },
{ 40135, 10, -4 },
{ 40135, 10, -4 },
{ 3615, 10, -3 },
{ 27924, 10, -4 },
{ 31909, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 48796, 10, -4 },
{ 4481, 10, -3 },
{ 4515, 10, -3 },
{ 5135, 10, -3 },
{ 5755, 10, -3 }
},
y {
{ 1729, 10, -3 },
{ 4095, 10, -3 },
{ -3405, 10, -3 },
{ -3405, 10, -3 },
{ 2595, 10, -3 },
{ 2595, 10, -3 },
{ 3095, 10, -3 },
{ 2595, 10, -3 },
{ 3095, 10, -3 },
{ 3095, 10, -3 },
{ 2595, 10, -3 },
{ 2595, 10, -3 },
{ 3095, 10, -3 },
{ 3095, 10, -3 },
{ 2595, 10, -3 },
{ 3095, 10, -3 },
{ 2595, 10, -3 },
{ 1595, 10, -3 },
{ -405, 10, -3 },
{ -1405, 10, -3 },
{ 1095, 10, -3 },
{ 95, 10, -3 },
{ -1905, 10, -3 },
{ -2905, 10, -3 },
{ -4405, 10, -3 },
{ 21566, 10, -4 },
{ 21566, 10, -4 },
{ 357, 10, -2 },
{ 357, 10, -2 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 3715, 10, -3 },
{ 357, 10, -2 },
{ 357, 10, -2 },
{ 1975, 10, -3 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 3405, 10, -3 },
{ 25581, 10, -4 },
{ 3405, 10, -3 },
{ 36319, 10, -4 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 4405, 10, -3 },
{ 3715, 10, -3 },
{ 2905, 10, -3 },
{ 10124, 10, -4 },
{ 17027, 10, -4 },
{ -5127, 10, -4 },
{ 1776, 10, -4 },
{ -12973, 10, -4 },
{ -19876, 10, -4 },
{ 1405, 10, -3 },
{ -215, 10, -3 },
{ -20127, 10, -4 },
{ -13224, 10, -4 },
{ -4405, 10, -3 },
{ -5025, 10, -3 },
{ -4405, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down
},
aid1 {
5,
6,
13
},
aid2 {
7,
9,
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 { 439, 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 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 '00000371F07838000000000000000000000012000000000000000000
00000000000000000000001A00000800000814A08002020800000600880020D208000000002000
0008080100000800141200210002500004C00008300388C0A00000000000000000000000000000
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 "methyl
(5Z,8Z,11S,12E)-11-hydroxy-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,12-tri
enoate"
},
{
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,8Z,11S,12E)-11-hydroxy-13-[(2S,3S)-3-pentyl-2-oxiranyl
]trideca-5,8,12-trienoic acid methyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(5Z,8Z,11S,12E)-11-hydroxy-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,12-trienoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(5Z,8Z,11S,12E)-11-hydroxy-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,12-tri
enoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(5Z,8Z,11S,12E)-11-oxidanyl-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,12-tr
ienoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z,8Z,11S,12E)-13-[(2S,3S)-3-amyloxiran-2-yl]-11-hydroxy-
trideca-5,8,12-trienoic acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C21H34O4/c1-3-4-10-14-19-20(25-19)17-16-18(22)13-
11-8-6-5-7-9-12-15-21(23)24-2/h5,7-8,11,16-20,22H,3-4,6,9-10,12-15H2,1-2H3/b7-
5-,11-8-,17-16+/t18-,19-,20-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "MHXSCMMMTRMMBI-FLJRTZOTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 43, 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 "350.24570956"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H34O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "350.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCC1C(O1)C=CC(CC=CCC=CCCCC(=O)OC)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]1[C@@H](O1)/C=C/[C@H](C/C=C\C/C=C\CCCC(=O)OC)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 { 591, 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 "350.24570956"
}
},
count {
heavy-atom 25,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}