PC-Compounds ::= {
{
id {
id cid 16129869
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atoms {
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bonds {
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1,
2,
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3,
3,
4,
4,
5,
5,
6,
6,
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8,
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72,
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75,
77
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stereo {
tetrahedral {
center 31,
above 2,
top 32,
bottom 34,
below 79,
parity any,
type tetrahedral
},
tetrahedral {
center 32,
above 3,
top 31,
bottom 33,
below 80,
parity any,
type tetrahedral
},
tetrahedral {
center 33,
above 4,
top 32,
bottom 35,
below 81,
parity any,
type tetrahedral
},
tetrahedral {
center 34,
above 1,
top 31,
bottom 36,
below 82,
parity any,
type tetrahedral
},
tetrahedral {
center 35,
above 1,
top 5,
bottom 33,
below 83,
parity any,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
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105,
106
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conformers {
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style {
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31,
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aid2 {
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67,
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}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
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{
urn {
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software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 238, 10, 1 }
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{
urn {
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},
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{
urn {
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software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 17
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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
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urn {
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software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
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urn {
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software "Lexichem TK",
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release "2021.10.14"
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{
urn {
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urn {
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{
urn {
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software "Lexichem TK",
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},
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{
urn {
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value sval "6,7,8,11,12,23,24,27,28,29,37,43,44,45,48,49,50-heptadecak
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{
urn {
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value sval "6,7,8,11,12,23,24,27,28,29,37,43,44,45,48,49,50-heptadecah
ydroxy-2,14,21,33,36,39,54-heptaoxaundecacyclo[33.20.0.04,9.010,19.013,18.016,
25.017,22.026,31.038,55.041,46.047,52]pentapentaconta-4,6,8,10,12,16,18,22,24,
26,28,30,41,43,45,47,49,51-octadecaene-3,15,20,32,40,53-triquinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-2
2-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(
52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-1
1(50)25(53)29(57)15(7)16-8(45(68)78-41)3-12(51)26(54)30(16)58/h1-4,14,37,40-41
,48-64,71H,5H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZJVUMAFASBFUBG-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 { 17, 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 "1084.06653947"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C48H28O30"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1084.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3
)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C(C(=C(C3=C(C(=C(C=C3
C(=O)O1)O)O)O)C(=C92)C(=O)O8)O)O)O)O)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3
)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C(C(=C(C3=C(C(=C(C=C3
C(=O)O1)O)O)O)C(=C92)C(=O)O8)O)O)O)O)O)O)O"
},
{
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 { 511, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1084.06653947"
}
},
count {
heavy-atom 78,
atom-chiral 5,
atom-chiral-def 0,
atom-chiral-undef 5,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}