PC-Compounds ::= {
{
id {
id cid 53355067
},
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,
60,
61,
62
},
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,
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,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
19,
20,
20,
20,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26
},
aid2 {
5,
46,
6,
52,
11,
21,
21,
6,
7,
27,
13,
28,
12,
29,
30,
9,
10,
31,
32,
14,
33,
34,
15,
35,
36,
16,
17,
37,
15,
38,
16,
39,
18,
40,
41,
42,
43,
23,
44,
45,
47,
48,
49,
20,
21,
50,
51,
22,
53,
54,
24,
55,
56,
25,
57,
26,
58,
59,
60,
61,
62
},
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,
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,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 1,
top 6,
bottom 7,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 2,
top 13,
bottom 5,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 3,
top 17,
bottom 16,
below 37,
parity counterclockwise,
type tetrahedral
},
planar {
left 12,
ltop 7,
lbottom 38,
right 15,
rtop 10,
rbottom 42,
parity same,
type planar
},
planar {
left 13,
ltop 6,
lbottom 39,
right 16,
rtop 43,
rbottom 11,
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,
57,
58,
59,
60,
61,
62
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 2, 10, 0 },
{ 123923, 10, -4 },
{ 132583, 10, -4 },
{ 115263, 10, -4 },
{ 141244, 10, -4 },
{ 89282, 10, -4 },
{ 149904, 10, -4 },
{ 89282, 10, -4 },
{ 158564, 10, -4 },
{ 68671, 10, -4 },
{ 66592, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 34766, 10, -4 },
{ 30781, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 31951, 10, -4 },
{ 89282, 10, -4 },
{ 100063, 10, -4 },
{ 104048, 10, -4 },
{ 57932, 10, -4 },
{ 262, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 127908, 10, -4 },
{ 119938, 10, -4 },
{ 66592, 10, -4 },
{ 128598, 10, -4 },
{ 136569, 10, -4 },
{ 145229, 10, -4 },
{ 137258, 10, -4 },
{ 83913, 10, -4 },
{ 149904, 10, -4 },
{ 83913, 10, -4 },
{ 94651, 10, -4 },
{ 163933, 10, -4 },
{ 158564, 10, -4 }
},
y {
{ -2, 10, 0 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ -2, 10, 0 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ 25, 10, -1 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ -2, 10, 0 },
{ 35, 10, -1 },
{ -5, 10, -1 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ -25, 10, -1 },
{ -1, 10, 0 },
{ -35, 10, -1 },
{ -5, 10, -1 },
{ -131, 10, -2 },
{ -19, 10, -2 },
{ -251, 10, -4 },
{ -251, 10, -4 },
{ 11077, 10, -4 },
{ 4174, 10, -4 },
{ 18923, 10, -4 },
{ 25826, 10, -4 },
{ 3923, 10, -4 },
{ 10826, 10, -4 },
{ -38, 10, -2 },
{ -162, 10, -2 },
{ -162, 10, -2 },
{ 26077, 10, -4 },
{ 19174, 10, -4 },
{ -81, 10, -2 },
{ 12, 10, -2 },
{ -25826, 10, -4 },
{ -18923, 10, -4 },
{ -231, 10, -2 },
{ 35, 10, -1 },
{ 412, 10, -2 },
{ 35, 10, -1 },
{ -251, 10, -4 },
{ -251, 10, -4 },
{ 81, 10, -2 },
{ -1475, 10, -3 },
{ -1475, 10, -3 },
{ -251, 10, -4 },
{ -251, 10, -4 },
{ -219, 10, -2 },
{ -162, 10, -2 },
{ -381, 10, -2 },
{ -381, 10, -2 },
{ -81, 10, -2 },
{ 12, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up
},
aid1 {
5,
6,
11
},
aid2 {
1,
2,
3
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 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 17
},
{
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
00000000000000000000001A00000800000814A08002020800000600880020D208000000002000
0008080100000801141200210002500004C0000930038800000000000000000000000000000000
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 "[(1S,2E,4S,5R,7Z)-1-allyl-4,5-dihydroxy-trideca-2,7-dienyl
] hex-5-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 "5-hexenoic acid
[(4S,5E,7S,8R,10Z)-7,8-dihydroxyhexadeca-1,5,10-trien-4-yl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(4S,5E,7S,8R,10Z)-7,8-
dihydroxyhexadeca-1,5,10-trien-4-yl] hex-5-enoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(4S,5E,7S,8R,10Z)-7,8-dihydroxyhexadeca-1,5,10-trien-4-yl
] hex-5-enoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(4S,5E,7S,8R,10Z)-7,8-bis(oxidanyl)hexadeca-1,5,10-trien-
4-yl] hex-5-enoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "hex-5-enoic acid
[(1S,2E,4S,5R,7Z)-1-allyl-4,5-dihydroxy-trideca-2,7-dienyl] 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/C22H36O4/c1-4-7-9-10-11-13-15-20(23)21(24)18-17-1
9(14-6-3)26-22(25)16-12-8-5-2/h5-6,11,13,17-21,23-24H,2-4,7-10,12,14-16H2,1H3/
b13-11-,18-17+/t19-,20+,21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ACLBSIUTAWLOQZ-QCXIVDPHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 51, 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 "364.26135963"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H36O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "364.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCC=CCC(C(C=CC(CC=C)OC(=O)CCCC=C)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\C[C@H]([C@H](/C=C/[C@H](CC=C)OC(=O)CCCC=C)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 { 668, 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 "364.26135963"
}
},
count {
heavy-atom 26,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}