PC-Compounds ::= {
{
id {
id cid 70126691
},
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,
75,
76,
77,
78,
79,
80,
81,
82,
83
},
element {
o,
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,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
20,
20,
20,
21,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
29,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33
},
aid2 {
8,
12,
9,
42,
10,
43,
11,
44,
13,
19,
19,
32,
83,
9,
11,
34,
10,
35,
12,
36,
13,
37,
38,
39,
40,
41,
15,
16,
45,
46,
17,
47,
48,
18,
49,
50,
20,
51,
52,
19,
53,
54,
25,
55,
56,
22,
23,
57,
58,
24,
59,
60,
26,
61,
62,
27,
63,
64,
28,
65,
66,
29,
67,
68,
30,
69,
70,
30,
71,
31,
72,
73,
74,
75,
76,
77,
33,
78,
79,
80,
81,
82
},
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,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 9,
bottom 11,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 2,
top 8,
bottom 10,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 3,
top 12,
bottom 9,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 4,
top 8,
bottom 13,
below 37,
parity clockwise,
type tetrahedral
},
planar {
left 28,
ltop 25,
lbottom 71,
right 30,
rtop 27,
rbottom 74,
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,
75,
76,
77,
78,
79,
80,
81,
82,
83
},
conformers {
{
x {
{ 78358, 10, -4 },
{ 52667, 10, -4 },
{ 5939, 10, -3 },
{ 61607, 10, -4 },
{ 78928, 10, -4 },
{ 96248, 10, -4 },
{ 2269, 10, -3 },
{ 70268, 10, -4 },
{ 62177, 10, -4 },
{ 65268, 10, -4 },
{ 70268, 10, -4 },
{ 75268, 10, -4 },
{ 78928, 10, -4 },
{ 96248, 10, -4 },
{ 104908, 10, -4 },
{ 96248, 10, -4 },
{ 104908, 10, -4 },
{ 87588, 10, -4 },
{ 87588, 10, -4 },
{ 113569, 10, -4 },
{ 104908, 10, -4 },
{ 104908, 10, -4 },
{ 96248, 10, -4 },
{ 113569, 10, -4 },
{ 113569, 10, -4 },
{ 96248, 10, -4 },
{ 113569, 10, -4 },
{ 122229, 10, -4 },
{ 87588, 10, -4 },
{ 122229, 10, -4 },
{ 87588, 10, -4 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 77841, 10, -4 },
{ 61207, 10, -4 },
{ 68082, 10, -4 },
{ 70268, 10, -4 },
{ 74619, 10, -4 },
{ 81332, 10, -4 },
{ 81048, 10, -4 },
{ 85034, 10, -4 },
{ 48059, 10, -4 },
{ 61911, 10, -4 },
{ 61607, 10, -4 },
{ 94128, 10, -4 },
{ 90142, 10, -4 },
{ 107029, 10, -4 },
{ 111014, 10, -4 },
{ 98369, 10, -4 },
{ 102354, 10, -4 },
{ 102788, 10, -4 },
{ 98803, 10, -4 },
{ 85467, 10, -4 },
{ 81482, 10, -4 },
{ 115689, 10, -4 },
{ 119675, 10, -4 },
{ 111014, 10, -4 },
{ 107029, 10, -4 },
{ 98803, 10, -4 },
{ 102788, 10, -4 },
{ 90142, 10, -4 },
{ 94128, 10, -4 },
{ 119675, 10, -4 },
{ 115689, 10, -4 },
{ 111448, 10, -4 },
{ 107463, 10, -4 },
{ 102354, 10, -4 },
{ 98369, 10, -4 },
{ 107463, 10, -4 },
{ 111448, 10, -4 },
{ 127598, 10, -4 },
{ 81482, 10, -4 },
{ 85467, 10, -4 },
{ 127598, 10, -4 },
{ 93788, 10, -4 },
{ 87588, 10, -4 },
{ 81388, 10, -4 },
{ 10044, 10, -4 },
{ 18015, 10, -4 },
{ 8469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 28059, 10, -4 }
},
y {
{ 23265, 10, -4 },
{ 26355, 10, -4 },
{ 5664, 10, -4 },
{ 44143, 10, -4 },
{ 54143, 10, -4 },
{ 54143, 10, -4 },
{ 99861, 10, -4 },
{ 29143, 10, -4 },
{ 23265, 10, -4 },
{ 13754, 10, -4 },
{ 39143, 10, -4 },
{ 13754, 10, -4 },
{ 44143, 10, -4 },
{ 84143, 10, -4 },
{ 89143, 10, -4 },
{ 74143, 10, -4 },
{ 99143, 10, -4 },
{ 69143, 10, -4 },
{ 59143, 10, -4 },
{ 104143, 10, -4 },
{ 159143, 10, -4 },
{ 149143, 10, -4 },
{ 164143, 10, -4 },
{ 144143, 10, -4 },
{ 114143, 10, -4 },
{ 174143, 10, -4 },
{ 134143, 10, -4 },
{ 119143, 10, -4 },
{ 179143, 10, -4 },
{ 129143, 10, -4 },
{ 189143, 10, -4 },
{ 94861, 10, -4 },
{ 99861, 10, -4 },
{ 33002, 10, -4 },
{ 29388, 10, -4 },
{ 823, 10, -3 },
{ 45343, 10, -4 },
{ 7588, 10, -4 },
{ 12465, 10, -4 },
{ 38316, 10, -4 },
{ 45219, 10, -4 },
{ 22206, 10, -4 },
{ 0, 10, 0 },
{ 50343, 10, -4 },
{ 89969, 10, -4 },
{ 83066, 10, -4 },
{ 83316, 10, -4 },
{ 90219, 10, -4 },
{ 68316, 10, -4 },
{ 75219, 10, -4 },
{ 104969, 10, -4 },
{ 98066, 10, -4 },
{ 74969, 10, -4 },
{ 68066, 10, -4 },
{ 98316, 10, -4 },
{ 105219, 10, -4 },
{ 158066, 10, -4 },
{ 164969, 10, -4 },
{ 150219, 10, -4 },
{ 143316, 10, -4 },
{ 165219, 10, -4 },
{ 158316, 10, -4 },
{ 143066, 10, -4 },
{ 149969, 10, -4 },
{ 119969, 10, -4 },
{ 113066, 10, -4 },
{ 173066, 10, -4 },
{ 179969, 10, -4 },
{ 135219, 10, -4 },
{ 128316, 10, -4 },
{ 116043, 10, -4 },
{ 180219, 10, -4 },
{ 173316, 10, -4 },
{ 132243, 10, -4 },
{ 189143, 10, -4 },
{ 195343, 10, -4 },
{ 189143, 10, -4 },
{ 90112, 10, -4 },
{ 90112, 10, -4 },
{ 105231, 10, -4 },
{ 102961, 10, -4 },
{ 94492, 10, -4 },
{ 96761, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
8,
9,
10,
11
},
aid2 {
34,
2,
3,
4
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 456, 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 7
},
{
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 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 "[(2R)-2-[(2R,3R,4S)-3,4-dihydroxytetrahydrofuran-2-yl]-2-h
ydroxy-ethyl] (Z)-octadec-9-enoate;ethanol"
},
{
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 "ethanol;(Z)-9-octadecenoic acid
[(2R)-2-[(2R,3R,4S)-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 "[(2R)-2-[(2R,3R,4S)-3,4-dihydr
oxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate;ethanol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyeth
yl] (Z)-octadec-9-enoate;ethanol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2R)-2-[(2R,3R,4S)-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidan
yl-ethyl] (Z)-octadec-9-enoate;ethanol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "ethanol;(Z)-octadec-9-enoic acid
[(2R)-2-[(2R,3R,4S)-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.C2H6O/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;1-2-3/h9-10,20-21,23-26,28H
,2-8,11-19H2,1H3;3H,2H2,1H3/b10-9-;/t20-,21+,23+,24+;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "XLTUNNNDJZEICN-UYAIHMSJSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "474.35565393"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C26H50O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "474.7"
},
{
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.CCO"
},
{
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)OC[C@H]([C@@H]1[C@@H]([C@H](CO1)O
)O)O.CCO"
},
{
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 { 116, 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 "474.35565393"
}
},
count {
heavy-atom 33,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}