PC-Compounds ::= {
{
id {
id cid 64819
},
atoms {
aid {
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3,
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180,
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182,
183,
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185,
186,
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188,
189,
190,
191,
192,
193
},
element {
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}
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bonds {
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38,
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72,
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82,
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order {
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},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
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},
conformers {
{
x {
{ 115, 10, -1 },
{ 9134, 10, -3 },
{ 10866, 10, -3 },
{ 85, 10, -1 },
{ 16, 10, 0 },
{ 48038, 10, -4 },
{ 151962, 10, -4 },
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{ 51962, 10, -4 },
{ 662, 10, -2 },
{ -662, 10, -2 },
{ -51962, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
38,
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41
},
aid2 {
34,
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35,
43,
36,
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45,
34,
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37,
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43,
47,
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49
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
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value ival 1
},
{
urn {
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},
value fval { 173, 10, 1 }
},
{
urn {
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value ival 12
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{
urn {
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value ival 4
},
{
urn {
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},
value ival 32
},
{
urn {
label "Fingerprint",
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datatype fingerprint,
parameters "extended 2",
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release "2021.10.14"
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value binary '00000371F07C3C000000000000000000000000000000000000003060
C1800000000000015400001A00000800000E04A09802320E80000600880220D208000200002020
0000880104088808263282111282700025C01108980788C8E08FA0000200000800004000040000
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},
{
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 "[3-[3-(3,5-ditert-butyl-4-hydroxy-phenyl)propanoyloxy]-2,2
-bis[3-(3,5-ditert-butyl-4-hydroxy-phenyl)propanoyloxymethyl]propyl]
3-(3,5-ditert-butyl-4-hydroxy-phenyl)propanoate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
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},
value sval "3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-oxopropoxy]-2,2-bis[[3-(3,5-ditert
-butyl-4-hydroxyphenyl)-1-oxopropoxy]methyl]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 "[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylox
y]-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]propy
l] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate"
},
{
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 "[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-
bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]propyl]
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate"
},
{
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 "[3-[3-(3,5-ditert-butyl-4-oxidanyl-phenyl)propanoyloxy]-2,
2-bis[3-(3,5-ditert-butyl-4-oxidanyl-phenyl)propanoyloxymethyl]propyl]
3-(3,5-ditert-butyl-4-oxidanyl-phenyl)propanoate"
},
{
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 "3-(3,5-ditert-butyl-4-hydroxy-phenyl)propionic acid
[3-[3-(3,5-ditert-butyl-4-hydroxy-phenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-
butyl-4-hydroxy-phenyl)propanoyloxymethyl]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/C73H108O12/c1-65(2,3)49-33-45(34-50(61(49)78)66(4
,5)6)25-29-57(74)82-41-73(42-83-58(75)30-26-46-35-51(67(7,8)9)62(79)52(36-46)6
8(10,11)12,43-84-59(76)31-27-47-37-53(69(13,14)15)63(80)54(38-47)70(16,17)18)4
4-85-60(77)32-28-48-39-55(71(19,20)21)64(81)56(40-48)72(22,23)24/h33-40,78-81H
,25-32,41-44H2,1-24H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BGYHLZZASRKEJE-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 194, 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 "1176.78407888"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C73H108O12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1177.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)OCC(COC(=O)CCC2=CC(
=C(C(=C2)C(C)(C)C)O)C(C)(C)C)(COC(=O)CCC3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C)COC(
=O)CCC4=CC(=C(C(=C4)C(C)(C)C)O)C(C)(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)OCC(COC(=O)CCC2=CC(
=C(C(=C2)C(C)(C)C)O)C(C)(C)C)(COC(=O)CCC3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C)COC(
=O)CCC4=CC(=C(C(=C4)C(C)(C)C)O)C(C)(C)C"
},
{
urn {
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datatype double,
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version "3.4.8.18",
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},
value fval { 186, 10, 0 }
},
{
urn {
label "Weight",
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datatype string,
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software "PubChem",
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},
value sval "1176.78407888"
}
},
count {
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atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}