PC-Compounds ::= {
{
id {
id cid 5497163
},
atoms {
aid {
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2,
3,
4,
5,
6,
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8,
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10,
11,
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13,
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163,
164,
165,
166,
167
},
element {
o,
o,
o,
o,
o,
o,
c,
c,
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c,
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h,
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h,
h,
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h,
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h,
h
}
},
bonds {
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1,
2,
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3,
3,
4,
5,
6,
7,
7,
7,
7,
8,
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8,
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51,
52,
52,
53,
54,
55,
55,
55,
56,
56,
57,
57,
61,
61,
61,
62,
62,
62,
63,
63,
63
},
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58,
56,
59,
57,
60,
58,
59,
60,
8,
11,
64,
65,
16,
66,
67,
12,
21,
68,
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13,
22,
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71,
31,
72,
73,
23,
74,
75,
24,
76,
77,
15,
25,
78,
79,
26,
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34,
82,
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19,
27,
84,
85,
20,
28,
86,
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29,
88,
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30,
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33,
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35,
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36,
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43,
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44,
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45,
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46,
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51,
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52,
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48,
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49,
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50,
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53,
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54,
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58,
136,
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59,
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60,
140,
141,
47,
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61,
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63,
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53,
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54,
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56,
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157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167
},
order {
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double,
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single,
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}
},
stereo {
planar {
left 46,
ltop 34,
lbottom 142,
right 47,
rtop 37,
rbottom 143,
parity same,
type planar
},
planar {
left 51,
ltop 35,
lbottom 150,
right 53,
rtop 41,
rbottom 152,
parity same,
type planar
},
planar {
left 52,
ltop 36,
lbottom 151,
right 54,
rtop 42,
rbottom 153,
parity same,
type planar
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
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},
conformers {
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}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 101, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 53
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371F07C38000000000000000000000000000000000000000000
00000000000000000000001A00000000000814A08002020800000400880020D208000000002000
000808010000080100120001000200000580000A000388C8A08000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl
(Z)-octadec-9-enoate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(Z)-9-octadecenoic acid
2,3-bis[(Z)-1-oxooctadec-9-enoxy]propyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl
(Z)-octadec-9-enoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl
(Z)-octadec-9-enoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl
(Z)-octadec-9-enoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(Z)-octadec-9-enoic acid
2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40
-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-
6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-2
4,31-53H2,1-3H3/b28-25-,29-26-,30-27-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PHYFQTYBJUILEZ-IUPFWZBJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 224, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "884.78329103"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C57H104O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "885.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O
)CCCCCCCC=CCCCCCCCC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)CO
C(=O)CCCCCCC/C=C\CCCCCCCC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 789, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "884.78329103"
}
},
count {
heavy-atom 63,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}