PC-Compounds ::= {
{
id {
id cid 5460755
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atoms {
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bonds {
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coords {
{
type {
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65,
66,
67,
68,
69,
70,
71,
72
},
conformers {
{
x {
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style {
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}
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}
},
charge 0,
props {
{
urn {
label "Compound",
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datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
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},
value fval { 932, 10, 0 }
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{
urn {
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release "2021.10.14"
},
value ival 0
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{
urn {
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datatype uint,
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software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
urn {
label "Count",
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software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
urn {
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software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371E07C00000000000000000000000000000000000000003060
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},
{
urn {
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software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "tridecacyclo[26.18.2.03,44.06,43.08,41.011,40.013,38.016,3
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},
{
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 "tridecacyclo[26.18.2.03,44.06,43.08,41.011,40.013,38.016,3
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},
{
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 "tridecacyclo[26.18.2.03,44.06,43.08,41.011,40.013,38.016,37.018,3
5.021,34.023,32.026,31.029,46]octatetraconta-1(46),2,4,6,8(41),9,11,13(38),14,16,18(35),19,21(34),22,24,26
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},
{
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 "tridecacyclo[26.18.2.03,44.06,43.08,41.011,40.013,38.016,3
7.018,35.021,34.023,32.026,31.029,46]octatetraconta-1(46),2,4,6,8(41),9,11,13(
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},
{
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 "tridecacyclo[26.18.2.03,44.06,43.08,41.011,40.013,38.016,3
7.018,35.021,34.023,32.026,31.029,46]octatetraconta-1(46),2,4,6,8(41),9,11,13(
38),14,16,18(35),19,21(34),22,24,26(31),27,29,32,36,39,42,44,47-tetracosaene"
},
{
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 "tridecacyclo[26.18.2.03,44.06,43.08,41.011,40.013,38.016,3
7.018,35.021,34.023,32.026,31.029,46]octatetraconta-1(46),2,4,6,8(41),9,11,13(
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},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C48H24/c1-2-26-14-28-5-6-30-16-32-9-10-34-18-36-1
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},
{
urn {
label "InChIKey",
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datatype string,
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software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "TYPKKLUFDMGLAC-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
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source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 15, 10, 0 }
},
{
urn {
label "Mass",
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version "2.2",
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},
value sval "600.187800766"
},
{
urn {
label "Molecular Formula",
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software "PubChem",
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},
value sval "C48H24"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "600.7"
},
{
urn {
label "SMILES",
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datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC2=CC3=C4C=C2C5=CC6=C(C=CC7=CC8=C(C=C76)C9=CC2=C(C=CC6
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},
{
urn {
label "SMILES",
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datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC2=CC3=C4C=C2C5=CC6=C(C=CC7=CC8=C(C=C76)C9=CC2=C(C=CC6
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},
{
urn {
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},
value fval { 0, 10, 0 }
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{
urn {
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datatype string,
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software "PubChem",
source "ncbi.nlm.nih.gov",
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},
value sval "600.187800766"
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},
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
}
}
}