PC-Compounds ::= {
{
id {
id cid 9831481
},
atoms {
aid {
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2,
3,
4,
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6,
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113,
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117,
118,
119,
120,
121,
122
},
element {
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o,
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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h,
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h,
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h
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bonds {
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2,
2,
3,
4,
4,
5,
5,
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6,
6,
7,
7,
7,
7,
8,
8,
8,
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16,
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41,
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42,
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45,
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47,
48,
48,
49,
49
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36,
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44,
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31,
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117,
8,
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13,
14,
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51,
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11,
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16,
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17,
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27,
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19,
20,
68,
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21,
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71,
22,
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73,
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24,
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31,
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89,
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36,
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34,
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96,
37,
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98,
38,
99,
100,
101,
39,
102,
103,
40,
107,
108,
109,
110,
41,
112,
42,
43,
113,
114,
115,
44,
116,
46,
47,
48,
118,
49,
119,
50,
120,
50,
121
},
order {
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single,
single,
single,
double,
single,
single,
single,
single,
single,
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single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 28,
above 1,
top 25,
bottom 31,
below 86,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 5,
top 36,
bottom 28,
below 91,
parity counterclockwise,
type tetrahedral
},
planar {
left 15,
ltop 10,
lbottom 63,
right 17,
rtop 67,
rbottom 27,
parity opposite,
type planar
},
planar {
left 27,
ltop 17,
lbottom 33,
right 35,
rtop 99,
rbottom 38,
parity opposite,
type planar
},
planar {
left 38,
ltop 35,
lbottom 107,
right 40,
rtop 112,
rbottom 41,
parity opposite,
type planar
},
planar {
left 41,
ltop 40,
lbottom 42,
right 43,
rtop 116,
rbottom 44,
parity opposite,
type planar
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
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113,
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116,
117,
118,
119,
120,
121,
122
},
conformers {
{
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},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
28,
31,
45,
45,
46,
47,
48,
49
},
aid2 {
1,
5,
46,
47,
48,
49,
50,
50
}
}
}
}
}
},
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 { 926, 10, 0 }
},
{
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 5
},
{
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 5
},
{
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 22
},
{
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 '00000371F07F38000000000000000000000000000000000000003040
00000000000000010000001E00100800000E3CE1900632C682C002008802255250008200002122
00088880066CC80A3622C2919384700865D411C8D907B0C0E00F00400000000000000080000000
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 "(2S,3S)-2-aminooctadecane-1,3-diol;(2E,4E,6E,8E)-N-(4-hydr
oxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen
amide"
},
{
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 "(2S,3S)-2-aminooctadecane-1,3-diol;(2E,4E,6E,8E)-N-(4-hydr
oxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraen
amide"
},
{
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 "(2S,3S)-2-aminooctadecane-1,3-diol;(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,
6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide"
},
{
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 "(2S,3S)-2-aminooctadecane-1,3-diol;(2E,4E,6E,8E)-N-(4-hydr
oxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen
amide"
},
{
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 "(2S,3S)-2-azanyloctadecane-1,3-diol;(2E,4E,6E,8E)-N-(4-hyd
roxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetrae
namide"
},
{
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 "(2S,3S)-2-aminooctadecane-1,3-diol;(2E,4E,6E,8E)-N-(4-hydr
oxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen
amide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H33NO2.C18H39NO2/c1-19(11-16-24-21(3)10-7-17-2
6(24,4)5)8-6-9-20(2)18-25(29)27-22-12-14-23(28)15-13-22;1-2-3-4-5-6-7-8-9-10-1
1-12-13-14-15-18(21)17(19)16-20/h6,8-9,11-16,18,28H,7,10,17H2,1-5H3,(H,27,29);
17-18,20-21H,2-16,19H2,1H3/b9-6+,16-11+,19-8+,20-18+;/t;17-,18-/m.0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YLEXVWJNUCZRGD-HPRBXOQESA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "692.54920878"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C44H72N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "693.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCCCCCCCCCCC(C(CO)N)O.CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=C
C(=O)NC2=CC=C(C=C2)O)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCCCCCCCCCC[C@@H]([C@H](CO)N)O.CC1=C(C(CCC1)(C)C)/C=C/
C(=C/C=C/C(=C/C(=O)NC2=CC=C(C=C2)O)/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 "2021.05.07"
},
value fval { 116, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "692.54920878"
}
},
count {
heavy-atom 50,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}