PC-Compounds ::= {
{
id {
id cid 56671117
},
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
},
element {
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
19,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23
},
aid2 {
8,
39,
10,
43,
13,
44,
18,
49,
18,
7,
8,
24,
25,
9,
26,
27,
10,
28,
11,
29,
30,
13,
31,
12,
32,
33,
14,
34,
35,
16,
36,
15,
37,
38,
18,
40,
41,
17,
42,
19,
45,
20,
46,
47,
21,
48,
22,
50,
23,
51,
52,
53,
54,
55
},
order {
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,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 6,
bottom 10,
below 28,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 8,
bottom 13,
below 31,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 10,
bottom 16,
below 36,
parity any,
type tetrahedral
},
planar {
left 16,
ltop 13,
lbottom 42,
right 17,
rtop 19,
rbottom 45,
parity same,
type planar
},
planar {
left 20,
ltop 19,
lbottom 48,
right 21,
rtop 22,
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
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 146613, 10, -4 },
{ 137953, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 6001, 10, -3 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 5135, 10, -3 },
{ 120632, 10, -4 },
{ 129292, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 137953, 10, -4 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 73346, 10, -4 },
{ 81316, 10, -4 },
{ 89976, 10, -4 },
{ 82006, 10, -4 },
{ 63301, 10, -4 },
{ 90666, 10, -4 },
{ 98637, 10, -4 },
{ 6538, 10, -3 },
{ 107297, 10, -4 },
{ 99326, 10, -4 },
{ 107987, 10, -4 },
{ 115957, 10, -4 },
{ 5672, 10, -3 },
{ 124617, 10, -4 },
{ 116647, 10, -4 },
{ 7404, 10, -3 },
{ 125307, 10, -4 },
{ 133278, 10, -4 },
{ 4269, 10, -3 },
{ 6538, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 40135, 10, -4 },
{ 3615, 10, -3 },
{ 2, 10, 0 },
{ 151982, 10, -4 },
{ 2, 10, 0 },
{ 3615, 10, -3 },
{ 40135, 10, -4 },
{ 4023, 10, -3 },
{ 3403, 10, -3 },
{ 2783, 10, -3 }
},
y {
{ -95, 10, -3 },
{ -2595, 10, -3 },
{ -95, 10, -3 },
{ -1595, 10, -3 },
{ -95, 10, -3 },
{ -1595, 10, -3 },
{ -1095, 10, -3 },
{ -1095, 10, -3 },
{ -1595, 10, -3 },
{ -1595, 10, -3 },
{ -1095, 10, -3 },
{ -1595, 10, -3 },
{ -1095, 10, -3 },
{ -1095, 10, -3 },
{ -1595, 10, -3 },
{ -1595, 10, -3 },
{ -1095, 10, -3 },
{ -1095, 10, -3 },
{ -95, 10, -3 },
{ 405, 10, -3 },
{ 1405, 10, -3 },
{ 1905, 10, -3 },
{ 2905, 10, -3 },
{ -207, 10, -2 },
{ -207, 10, -2 },
{ -6201, 10, -4 },
{ -6201, 10, -4 },
{ -785, 10, -3 },
{ -207, 10, -2 },
{ -207, 10, -2 },
{ -1905, 10, -3 },
{ -6201, 10, -4 },
{ -6201, 10, -4 },
{ -207, 10, -2 },
{ -207, 10, -2 },
{ -785, 10, -3 },
{ -6201, 10, -4 },
{ -6201, 10, -4 },
{ 215, 10, -3 },
{ -207, 10, -2 },
{ -207, 10, -2 },
{ -2215, 10, -3 },
{ -2905, 10, -3 },
{ 215, 10, -3 },
{ -1405, 10, -3 },
{ -2027, 10, -4 },
{ 4876, 10, -4 },
{ 95, 10, -3 },
{ -1285, 10, -3 },
{ 1715, 10, -3 },
{ 13224, 10, -4 },
{ 20127, 10, -4 },
{ 2905, 10, -3 },
{ 3525, 10, -3 },
{ 2905, 10, -3 }
},
style {
annotation {
wavy,
wavy,
wavy
},
aid1 {
8,
10,
13
},
aid2 {
1,
2,
3
}
}
}
}
}
},
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 { 351, 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 5
},
{
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 4
},
{
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 14
},
{
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
00000000000000000000001A00000800000814A08002020800000200880020D208000000002000
0008080100000801141200010000500005C00009100388C8A08000000000000000000000000000
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 "(12Z,15Z)-9,10,11-trihydroxyoctadeca-12,15-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 "(12Z,15Z)-9,10,11-trihydroxyoctadeca-12,15-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 "(12Z,15Z)-9,10,11-trihydroxyoctadeca-12,15-d
ienoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(12Z,15Z)-9,10,11-trihydroxyoctadeca-12,15-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 "(12Z,15Z)-9,10,11-tris(oxidanyl)octadeca-12,15-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 "(12Z,15Z)-9,10,11-trihydroxyoctadeca-12,15-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/C18H32O5/c1-2-3-4-6-9-12-15(19)18(23)16(20)13-10-
7-5-8-11-14-17(21)22/h3-4,9,12,15-16,18-20,23H,2,5-8,10-11,13-14H2,1H3,(H,21,2
2)/b4-3-,12-9-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "KFINXCASWPGHEW-UYOLCUGSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 28, 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 "328.22497412"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C18H32O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "328.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC=CCC=CC(C(C(CCCCCCCC(=O)O)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\C(C(C(CCCCCCCC(=O)O)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 { 98, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "328.22497412"
}
},
count {
heavy-atom 23,
atom-chiral 3,
atom-chiral-def 0,
atom-chiral-undef 3,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}