PC-Compounds ::= {
{
id {
id cid 6433271
},
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,
70,
71,
72,
73,
74
},
element {
o,
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
19,
20,
20,
20,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
30,
30,
30
},
aid2 {
7,
11,
8,
39,
9,
40,
10,
41,
12,
21,
21,
8,
10,
31,
9,
32,
11,
33,
12,
34,
35,
36,
37,
38,
14,
15,
42,
43,
16,
44,
45,
17,
46,
47,
18,
48,
49,
21,
50,
51,
24,
52,
53,
20,
22,
54,
55,
23,
56,
57,
25,
58,
59,
26,
60,
61,
27,
62,
63,
28,
64,
65,
29,
66,
67,
29,
70,
30,
68,
69,
71,
72,
73,
74
},
order {
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,
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
}
},
stereo {
tetrahedral {
center 7,
above 1,
top 8,
bottom 10,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 2,
top 9,
bottom 7,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 3,
top 8,
bottom 11,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 4,
top 7,
bottom 12,
below 34,
parity any,
type tetrahedral
},
planar {
left 27,
ltop 24,
lbottom 70,
right 29,
rtop 26,
rbottom 71,
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,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74
},
conformers {
{
x {
{ 50298, 10, -4 },
{ 24608, 10, -4 },
{ 3133, 10, -3 },
{ 33548, 10, -4 },
{ 50868, 10, -4 },
{ 68189, 10, -4 },
{ 42208, 10, -4 },
{ 34118, 10, -4 },
{ 37208, 10, -4 },
{ 42208, 10, -4 },
{ 47208, 10, -4 },
{ 50868, 10, -4 },
{ 68189, 10, -4 },
{ 76849, 10, -4 },
{ 68189, 10, -4 },
{ 76849, 10, -4 },
{ 59529, 10, -4 },
{ 8551, 10, -3 },
{ 76849, 10, -4 },
{ 76849, 10, -4 },
{ 59529, 10, -4 },
{ 68189, 10, -4 },
{ 8551, 10, -3 },
{ 8551, 10, -3 },
{ 68189, 10, -4 },
{ 8551, 10, -3 },
{ 9417, 10, -3 },
{ 59529, 10, -4 },
{ 9417, 10, -3 },
{ 59529, 10, -4 },
{ 47732, 10, -4 },
{ 33148, 10, -4 },
{ 40023, 10, -4 },
{ 42208, 10, -4 },
{ 4656, 10, -3 },
{ 53273, 10, -4 },
{ 52989, 10, -4 },
{ 56974, 10, -4 },
{ 2, 10, 0 },
{ 33852, 10, -4 },
{ 33548, 10, -4 },
{ 66068, 10, -4 },
{ 62083, 10, -4 },
{ 7897, 10, -3 },
{ 82955, 10, -4 },
{ 7031, 10, -3 },
{ 74295, 10, -4 },
{ 74729, 10, -4 },
{ 70743, 10, -4 },
{ 57408, 10, -4 },
{ 53423, 10, -4 },
{ 8763, 10, -3 },
{ 91615, 10, -4 },
{ 82955, 10, -4 },
{ 7897, 10, -3 },
{ 70743, 10, -4 },
{ 74729, 10, -4 },
{ 62083, 10, -4 },
{ 66068, 10, -4 },
{ 91615, 10, -4 },
{ 8763, 10, -3 },
{ 83389, 10, -4 },
{ 79404, 10, -4 },
{ 74295, 10, -4 },
{ 7031, 10, -3 },
{ 79404, 10, -4 },
{ 83389, 10, -4 },
{ 53423, 10, -4 },
{ 57408, 10, -4 },
{ 99539, 10, -4 },
{ 99539, 10, -4 },
{ 65729, 10, -4 },
{ 59529, 10, -4 },
{ 53329, 10, -4 }
},
y {
{ -71307, 10, -4 },
{ -68216, 10, -4 },
{ -88907, 10, -4 },
{ -50429, 10, -4 },
{ -40429, 10, -4 },
{ -40429, 10, -4 },
{ -65429, 10, -4 },
{ -71307, 10, -4 },
{ -80817, 10, -4 },
{ -55429, 10, -4 },
{ -80817, 10, -4 },
{ -50429, 10, -4 },
{ -10429, 10, -4 },
{ -5429, 10, -4 },
{ -20429, 10, -4 },
{ 4571, 10, -4 },
{ -25429, 10, -4 },
{ 9571, 10, -4 },
{ 64571, 10, -4 },
{ 54571, 10, -4 },
{ -35429, 10, -4 },
{ 69571, 10, -4 },
{ 49571, 10, -4 },
{ 19571, 10, -4 },
{ 79571, 10, -4 },
{ 39571, 10, -4 },
{ 24571, 10, -4 },
{ 84571, 10, -4 },
{ 34571, 10, -4 },
{ 94571, 10, -4 },
{ -62614, 10, -4 },
{ -65183, 10, -4 },
{ -86341, 10, -4 },
{ -49229, 10, -4 },
{ -86983, 10, -4 },
{ -82106, 10, -4 },
{ -56255, 10, -4 },
{ -49352, 10, -4 },
{ -72365, 10, -4 },
{ -94571, 10, -4 },
{ -44229, 10, -4 },
{ -4603, 10, -4 },
{ -11505, 10, -4 },
{ -11255, 10, -4 },
{ -4352, 10, -4 },
{ -26255, 10, -4 },
{ -19352, 10, -4 },
{ 10397, 10, -4 },
{ 3495, 10, -4 },
{ -19603, 10, -4 },
{ -26505, 10, -4 },
{ 3745, 10, -4 },
{ 10648, 10, -4 },
{ 63495, 10, -4 },
{ 70397, 10, -4 },
{ 55648, 10, -4 },
{ 48745, 10, -4 },
{ 70648, 10, -4 },
{ 63745, 10, -4 },
{ 48495, 10, -4 },
{ 55397, 10, -4 },
{ 25397, 10, -4 },
{ 18495, 10, -4 },
{ 78495, 10, -4 },
{ 85397, 10, -4 },
{ 40648, 10, -4 },
{ 33745, 10, -4 },
{ 85648, 10, -4 },
{ 78745, 10, -4 },
{ 21471, 10, -4 },
{ 37671, 10, -4 },
{ 94571, 10, -4 },
{ 100771, 10, -4 },
{ 94571, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wavy
},
aid1 {
7,
8,
9,
10
},
aid2 {
10,
2,
3,
4
}
}
}
}
}
},
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 { 453, 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 6
},
{
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 19
},
{
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 '00000371F07838000000000000000000000000000001200000000000
00000000000000000000001A00000800000814A08002020800000600880020D208000000002000
000808010000080110120001000240000580000B0003C8E8AC8000000000000000000000000000
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 "[2-[(2R,3S,4R)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydrox
y-ethyl] (Z)-octadec-9-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 "(Z)-9-octadecenoic acid
[2-[(2R,3S,4R)-3,4-dihydroxy-2-oxolanyl]-2-hydroxyethyl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[2-[(2R,3S,4R)-3,4-dihydroxyoxolan-2-
yl]-2-hydroxyethyl] (Z)-octadec-9-enoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[2-[(2R,3S,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]
(Z)-octadec-9-enoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[2-[(2R,3S,4R)-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanyl-et
hyl] (Z)-octadec-9-enoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-octadec-9-enoic acid
[2-[(2R,3S,4R)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-ethyl] 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/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-
17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2
,1H3/b10-9-/t20-,21?,23+,24-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "NWGKJDSIEKMTRX-NZAQQJATSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 6, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "428.31378912"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C24H44O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "428.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCC=CCCCCCCCC(=O)OCC(C1C(C(CO1)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 "CCCCCCCC/C=C\CCCCCCCC(=O)OCC([C@@H]1[C@H]([C@@H](CO1)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 { 962, 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 "428.31378912"
}
},
count {
heavy-atom 30,
atom-chiral 4,
atom-chiral-def 3,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}