PC-Compounds ::= {
{
id {
id cid 57756003
},
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,
63,
64,
65,
66,
67,
68,
69
},
element {
o,
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,
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,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
21,
21,
21,
22,
22,
22,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
11,
55,
13,
56,
15,
57,
22,
23,
23,
7,
8,
28,
29,
9,
30,
31,
10,
32,
33,
13,
34,
35,
16,
36,
37,
12,
15,
38,
14,
39,
40,
18,
41,
17,
42,
43,
20,
44,
19,
45,
46,
21,
47,
48,
20,
49,
23,
50,
51,
52,
24,
53,
54,
25,
26,
27,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69
},
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,
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
}
},
stereo {
tetrahedral {
center 11,
above 1,
top 12,
bottom 15,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 9,
bottom 18,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 20,
bottom 11,
below 44,
parity counterclockwise,
type tetrahedral
},
planar {
left 18,
ltop 13,
lbottom 49,
right 20,
rtop 52,
rbottom 15,
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,
63,
64,
65,
66,
67,
68,
69
},
conformers {
{
x {
{ 149904, 10, -4 },
{ 115263, 10, -4 },
{ 141244, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 106603, 10, -4 },
{ 71962, 10, -4 },
{ 149904, 10, -4 },
{ 158564, 10, -4 },
{ 115263, 10, -4 },
{ 167224, 10, -4 },
{ 141244, 10, -4 },
{ 63301, 10, -4 },
{ 175885, 10, -4 },
{ 123923, 10, -4 },
{ 54641, 10, -4 },
{ 132583, 10, -4 },
{ 184545, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 193205, 10, -4 },
{ 2, 10, 0 },
{ 2366, 10, -3 },
{ 3366, 10, -3 },
{ 93267, 10, -4 },
{ 85297, 10, -4 },
{ 93957, 10, -4 },
{ 101928, 10, -4 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 110588, 10, -4 },
{ 102617, 10, -4 },
{ 75947, 10, -4 },
{ 67976, 10, -4 },
{ 155273, 10, -4 },
{ 162549, 10, -4 },
{ 154579, 10, -4 },
{ 120632, 10, -4 },
{ 163239, 10, -4 },
{ 17121, 10, -3 },
{ 135874, 10, -4 },
{ 59316, 10, -4 },
{ 67287, 10, -4 },
{ 17987, 10, -3 },
{ 171899, 10, -4 },
{ 123923, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 132583, 10, -4 },
{ 18056, 10, -3 },
{ 18853, 10, -3 },
{ 155273, 10, -4 },
{ 120632, 10, -4 },
{ 146613, 10, -4 },
{ 196305, 10, -4 },
{ 198574, 10, -4 },
{ 190105, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 2903, 10, -3 },
{ 2056, 10, -3 },
{ 18291, 10, -4 },
{ 28291, 10, -4 },
{ 3676, 10, -3 },
{ 3903, 10, -3 }
},
y {
{ -125, 10, -2 },
{ -125, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -75, 10, -2 },
{ 616, 10, -3 },
{ -1116, 10, -3 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ -56, 10, -2 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ -56, 10, -2 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ 56, 10, -2 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ 87, 10, -2 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ -87, 10, -2 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ -156, 10, -2 },
{ -156, 10, -2 },
{ 156, 10, -2 },
{ -2869, 10, -4 },
{ 56, 10, -2 },
{ 7869, 10, -4 },
{ -2131, 10, -4 },
{ -106, 10, -2 },
{ -12869, 10, -4 },
{ 926, 10, -3 },
{ 1153, 10, -3 },
{ 306, 10, -3 },
{ -1426, 10, -3 },
{ -1653, 10, -3 },
{ -806, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down
},
aid1 {
11,
13,
15
},
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 { 4, 10, 2 }
},
{
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 3
},
{
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
00000000000000000000001A00000800000C54A08002020800000600880020D208000000002000
0008080100000801141200010002500004C00009100388C8A08000000000000000000000000000
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 "tert-butyl
(E,9S,12S,13S)-9,12,13-trihydroxyoctadec-10-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 "(E,9S,12S,13S)-9,12,13-trihydroxy-10-octadecenoic acid
tert-butyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "tert-butyl
(E,9S,12S,13S)-9,12,13-trihydroxyoctadec-10-enoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "tert-butyl
(E,9S,12S,13S)-9,12,13-trihydroxyoctadec-10-enoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "tert-butyl
(E,9S,12S,13S)-9,12,13-tris(oxidanyl)octadec-10-enoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E,9S,12S,13S)-9,12,13-trihydroxyoctadec-10-enoic acid
tert-butyl 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/C22H42O5/c1-5-6-10-14-19(24)20(25)17-16-18(23)13-
11-8-7-9-12-15-21(26)27-22(2,3)4/h16-20,23-25H,5-15H2,1-4H3/b17-16+/t18-,19-,2
0-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "RYXIBLULTMXKQS-PFILRCLASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 45, 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 "386.30322444"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H42O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "386.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCC(C(C=CC(CCCCCCCC(=O)OC(C)(C)C)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@@H]([C@H](/C=C/[C@H](CCCCCCCC(=O)OC(C)(C)C)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 { 87, 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 "386.30322444"
}
},
count {
heavy-atom 27,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}