PC-Compounds ::= {
{
id {
id cid 56935877
},
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
},
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
19,
19,
19,
19,
20,
20,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24
},
aid2 {
5,
6,
8,
37,
18,
58,
18,
6,
7,
25,
8,
26,
9,
27,
28,
11,
29,
10,
30,
31,
12,
32,
33,
14,
34,
13,
35,
36,
15,
38,
39,
16,
40,
18,
41,
42,
17,
43,
44,
21,
45,
20,
21,
46,
47,
22,
48,
49,
50,
23,
51,
52,
24,
53,
54,
55,
56,
57
},
order {
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
double,
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 clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 1,
top 8,
bottom 5,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 2,
top 11,
bottom 6,
below 29,
parity counterclockwise,
type tetrahedral
},
planar {
left 11,
ltop 8,
lbottom 34,
right 14,
rtop 16,
rbottom 40,
parity same,
type planar
},
planar {
left 17,
ltop 16,
lbottom 45,
right 21,
rtop 19,
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,
58
},
conformers {
{
x {
{ 6501, 10, -3 },
{ 5135, 10, -3 },
{ 139292, 10, -4 },
{ 130632, 10, -4 },
{ 7001, 10, -3 },
{ 6001, 10, -3 },
{ 78671, 10, -4 },
{ 5135, 10, -3 },
{ 87331, 10, -4 },
{ 95991, 10, -4 },
{ 4269, 10, -3 },
{ 104651, 10, -4 },
{ 113312, 10, -4 },
{ 3403, 10, -3 },
{ 121972, 10, -4 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 130632, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 74394, 10, -4 },
{ 55626, 10, -4 },
{ 82656, 10, -4 },
{ 74685, 10, -4 },
{ 5672, 10, -3 },
{ 83346, 10, -4 },
{ 91316, 10, -4 },
{ 99976, 10, -4 },
{ 92006, 10, -4 },
{ 4269, 10, -3 },
{ 100666, 10, -4 },
{ 108637, 10, -4 },
{ 45981, 10, -4 },
{ 117297, 10, -4 },
{ 109326, 10, -4 },
{ 2866, 10, -3 },
{ 117987, 10, -4 },
{ 125957, 10, -4 },
{ 40135, 10, -4 },
{ 3615, 10, -3 },
{ 2, 10, 0 },
{ 3615, 10, -3 },
{ 40135, 10, -4 },
{ 31909, 10, -4 },
{ 27924, 10, -4 },
{ 2, 10, 0 },
{ 4481, 10, -3 },
{ 48796, 10, -4 },
{ 40569, 10, -4 },
{ 36584, 10, -4 },
{ 5445, 10, -3 },
{ 5672, 10, -3 },
{ 4825, 10, -3 },
{ 144662, 10, -4 }
},
y {
{ -3683, 10, -3 },
{ -1317, 10, -3 },
{ -2817, 10, -3 },
{ -1317, 10, -3 },
{ -2817, 10, -3 },
{ -2817, 10, -3 },
{ -2317, 10, -3 },
{ -2317, 10, -3 },
{ -2817, 10, -3 },
{ -2317, 10, -3 },
{ -2817, 10, -3 },
{ -2817, 10, -3 },
{ -2317, 10, -3 },
{ -2317, 10, -3 },
{ -2817, 10, -3 },
{ -1317, 10, -3 },
{ -817, 10, -3 },
{ -2317, 10, -3 },
{ 683, 10, -3 },
{ 1683, 10, -3 },
{ 183, 10, -3 },
{ 2183, 10, -3 },
{ 3183, 10, -3 },
{ 3683, 10, -3 },
{ -32554, 10, -4 },
{ -32554, 10, -4 },
{ -1842, 10, -3 },
{ -1842, 10, -3 },
{ -2007, 10, -3 },
{ -32919, 10, -4 },
{ -32919, 10, -4 },
{ -1842, 10, -3 },
{ -1842, 10, -3 },
{ -3437, 10, -3 },
{ -32919, 10, -4 },
{ -32919, 10, -4 },
{ -1007, 10, -3 },
{ -1842, 10, -3 },
{ -1842, 10, -3 },
{ -2627, 10, -3 },
{ -32919, 10, -4 },
{ -32919, 10, -4 },
{ -14246, 10, -4 },
{ -7344, 10, -4 },
{ -1127, 10, -3 },
{ 1004, 10, -4 },
{ 7907, 10, -4 },
{ 22656, 10, -4 },
{ 15754, 10, -4 },
{ 493, 10, -3 },
{ 16004, 10, -4 },
{ 22907, 10, -4 },
{ 37656, 10, -4 },
{ 30753, 10, -4 },
{ 31461, 10, -4 },
{ 3993, 10, -3 },
{ 422, 10, -2 },
{ -2507, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down
},
aid1 {
5,
6,
8
},
aid2 {
7,
1,
2
}
}
}
}
}
},
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 { 389, 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 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
0008080100000801141200010002500005C0000B100388C8A08000000000000000000000000000
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 "7-[(2R,3S)-3-[(1S,2Z,5Z)-1-hydroxyundeca-2,5-dienyl]oxiran
-2-yl]heptanoic 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 "7-[(2R,3S)-3-[(1S,2Z,5Z)-1-hydroxyundeca-2,5-dienyl]-2-oxi
ranyl]heptanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "7-[(2R,3S)-3-[(1S,2Z,5Z
)-1-hydroxyundeca-2,5-dienyl]oxiran-2-yl]heptanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "7-[(2R,3S)-3-[(1S,2Z,5Z)-1-hydroxyundeca-2,5-dienyl]oxiran
-2-yl]heptanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "7-[(2R,3S)-3-[(1S,2Z,5Z)-1-oxidanylundeca-2,5-dienyl]oxira
n-2-yl]heptanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "7-[(2R,3S)-3-[(1S,2Z,5Z)-1-hydroxyundeca-2,5-dienyl]oxiran
-2-yl]enanthic 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/C20H34O4/c1-2-3-4-5-6-7-8-11-14-17(21)20-18(24-20
)15-12-9-10-13-16-19(22)23/h6-7,11,14,17-18,20-21H,2-5,8-10,12-13,15-16H2,1H3,
(H,22,23)/b7-6-,14-11-/t17-,18+,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 "OSJHGFZWDLQFAS-GPTLMNHHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 49, 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 "338.24570956"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H34O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "338.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCC=CCC=CC(C1C(O1)CCCCCCC(=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\C/C=C\[C@@H]([C@H]1[C@H](O1)CCCCCCC(=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 "338.24570956"
}
},
count {
heavy-atom 24,
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
}
}
}