PC-Compounds ::= {
{
id {
id cid 5281223
},
atoms {
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3,
4,
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},
element {
o,
o,
o,
c,
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h,
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h,
h
}
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2,
3,
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37,
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38,
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39,
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40,
41,
41,
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43
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22,
82,
5,
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11,
7,
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single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 1,
top 6,
bottom 5,
below 11,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 1,
top 4,
bottom 7,
below 10,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 2,
top 8,
bottom 7,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 3,
top 21,
bottom 24,
below 69,
parity clockwise,
type tetrahedral
},
planar {
left 11,
ltop 4,
lbottom 52,
right 14,
rtop 60,
rbottom 15,
parity opposite,
type planar
},
planar {
left 15,
ltop 14,
lbottom 16,
right 17,
rtop 64,
rbottom 18,
parity opposite,
type planar
},
planar {
left 18,
ltop 17,
lbottom 65,
right 20,
rtop 66,
rbottom 28,
parity opposite,
type planar
},
planar {
left 28,
ltop 20,
lbottom 31,
right 32,
rtop 86,
rbottom 35,
parity opposite,
type planar
},
planar {
left 29,
ltop 23,
lbottom 78,
right 33,
rtop 87,
rbottom 34,
parity opposite,
type planar
},
planar {
left 34,
ltop 33,
lbottom 36,
right 37,
rtop 92,
rbottom 39,
parity opposite,
type planar
},
planar {
left 35,
ltop 32,
lbottom 88,
right 38,
rtop 93,
rbottom 40,
parity opposite,
type planar
},
planar {
left 39,
ltop 37,
lbottom 94,
right 41,
rtop 96,
rbottom 42,
parity opposite,
type planar
},
planar {
left 40,
ltop 38,
lbottom 95,
right 42,
rtop 43,
rbottom 41,
parity opposite,
type planar
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
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},
conformers {
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},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
4,
5,
9,
22
},
aid2 {
11,
10,
2,
3
}
}
}
}
}
},
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 { 133, 10, 1 }
},
{
urn {
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release "2021.10.14"
},
value ival 3
},
{
urn {
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datatype uint,
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
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datatype uint,
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 10
},
{
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 '00000371F07C30000000000000000000000012000000000000003040
00000480000000000000001A00000800000E54A080020200000006008002204200000000002000
0008080000000808140200210002500005C00008A003C0E0F40F80000000000000004200061000
300000000000000000'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 "(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-
hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,
7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol"
},
{
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 "(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-
hydroxy-2,6,6-trimethyl-1-cyclohexenyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,
9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol"
},
{
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 "(1R,3S,6S)-6-[(1E,3E,5<
I>E,7E,9E,11E,13E,15E,17E)-18-[(
4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethylocta
deca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan
-3-ol"
},
{
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 "(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-
hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,
9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol"
},
{
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 "(1R,3S,6S)-1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,
17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl
]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-ol"
},
{
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 "(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-
hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,
7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(
41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(
40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24
-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OFNSUWBAQRCHAV-OYQUVCAXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 103, 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 "584.42294564"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C40H56O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "584.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2
3C(CC(CC2(O3)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 "CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C
=C/C=C(\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C"
},
{
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 { 53, 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 "584.42294564"
}
},
count {
heavy-atom 43,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 9,
bond-chiral-def 9,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}