PC-Compounds ::= {
{
id {
id cid 9831424
},
atoms {
aid {
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h,
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h
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bonds {
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single,
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}
},
stereo {
planar {
left 20,
ltop 10,
lbottom 76,
right 24,
rtop 84,
rbottom 26,
parity opposite,
type planar
},
planar {
left 21,
ltop 11,
lbottom 77,
right 25,
rtop 85,
rbottom 27,
parity opposite,
type planar
},
planar {
left 26,
ltop 24,
lbottom 28,
right 30,
rtop 92,
rbottom 32,
parity opposite,
type planar
},
planar {
left 27,
ltop 25,
lbottom 29,
right 31,
rtop 93,
rbottom 33,
parity opposite,
type planar
},
planar {
left 32,
ltop 30,
lbottom 94,
right 34,
rtop 96,
rbottom 36,
parity opposite,
type planar
},
planar {
left 33,
ltop 31,
lbottom 95,
right 35,
rtop 97,
rbottom 37,
parity opposite,
type planar
},
planar {
left 36,
ltop 34,
lbottom 38,
right 40,
rtop 104,
rbottom 42,
parity opposite,
type planar
},
planar {
left 37,
ltop 35,
lbottom 39,
right 41,
rtop 105,
rbottom 43,
parity opposite,
type planar
},
planar {
left 42,
ltop 40,
lbottom 106,
right 43,
rtop 107,
rbottom 41,
parity opposite,
type planar
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
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115,
116
},
conformers {
{
x {
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{ 123199, 10, -4 },
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},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
44,
44,
45,
46,
47,
48
},
aid2 {
45,
46,
47,
48,
49,
49
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 126, 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 "2021.05.07"
},
value ival 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 11
},
{
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 "2021.05.07"
},
value binary '00000371F07E30000000000000000000000000000000000000003040
80000000000000010000001E00100800000E0C81900032C682C002008802255250008200002122
00088800066C88082622C2919384700864D411C8D807B0C0C00F00400000000000000080000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-(4-hydroxyphenyl)acetamide;1,3,3-trimethyl-2-[(1E,3E,5E,
7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-y
l)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-(4-hydroxyphenyl)acetamide;1,3,3-trimethyl-2-[(1E,3E,5E,
7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-1-cyclohexeny
l)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-(4-hydroxyphenyl)acetamide;1,3,3-trimethyl-2-[(1<
I>E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octade
ca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-(4-hydroxyphenyl)acetamide;1,3,3-trimethyl-2-[(1E,3E,5E,
7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-y
l)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-(4-hydroxyphenyl)ethanamide;1,3,3-trimethyl-2-[(1E,3E,5E
,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-
yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-(4-hydroxyphenyl)acetamide;1,3,3-trimethyl-2-[(1E,3E,5E,
7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-y
l)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C40H56.C8H9NO2/c1-31(19-13-21-33(3)25-27-37-35(5)
23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38
,9)10;1-6(10)9-7-2-4-8(11)5-3-7/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3
;2-5,11H,1H3,(H,9,10)/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+
,34-22+;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YBAGHZJKQSOOTQ-UKLSCZHBSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "687.50153032"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C48H65NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "688.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(
CCCC2(C)C)C)C)C.CC(=O)NC1=CC=C(C=C1)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C
/C2=C(CCCC2(C)C)C)\C)\C)/C)/C.CC(=O)NC1=CC=C(C=C1)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 493, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "687.50153032"
}
},
count {
heavy-atom 51,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 9,
bond-chiral-def 9,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}