PC-Compounds ::= {
{
id {
id cid 6914694
},
atoms {
aid {
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2,
3,
4,
5,
6,
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8,
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91,
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98,
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},
element {
o,
o,
o,
o,
o,
o,
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n,
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h,
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h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
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1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
10,
11,
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14,
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18,
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34,
35,
35,
35,
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36,
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38,
38,
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40,
40,
40,
41,
41,
42,
42,
43,
43,
44,
45,
45,
47,
47,
47,
48,
48,
48
},
aid2 {
13,
20,
16,
72,
17,
73,
20,
74,
24,
75,
28,
39,
27,
83,
31,
84,
39,
44,
47,
46,
48,
32,
33,
36,
14,
15,
19,
18,
25,
29,
16,
22,
49,
17,
26,
19,
21,
20,
23,
50,
51,
52,
28,
24,
32,
53,
23,
54,
55,
56,
57,
27,
31,
30,
58,
59,
27,
60,
61,
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30,
63,
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65,
66,
67,
68,
33,
34,
69,
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35,
71,
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77,
78,
38,
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37,
81,
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38,
40,
85,
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41,
88,
89,
90,
42,
43,
44,
91,
45,
92,
46,
46,
93,
94,
95,
96,
97,
98,
99
},
order {
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single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
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single,
single,
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single,
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single,
single,
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single,
single,
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single,
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single,
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single,
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single,
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single,
single,
single,
single,
single,
single,
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single,
single,
single,
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single,
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double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 1,
top 15,
bottom 14,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 13,
top 25,
bottom 18,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 13,
top 22,
bottom 16,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 17,
bottom 15,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 19,
bottom 16,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 14,
top 20,
bottom 23,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 1,
top 4,
bottom 18,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 17,
top 24,
bottom 32,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 5,
top 21,
bottom 27,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 7,
top 26,
bottom 24,
below 62,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 6,
top 30,
bottom 20,
below 63,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 8,
top 24,
bottom 33,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 12,
top 35,
bottom 31,
below 71,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 36,
top 40,
bottom 38,
below 85,
parity counterclockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
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18,
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84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99
},
conformers {
{
x {
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{ -68628, 10, -4 },
{ -60428, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
14,
15,
16,
17,
18,
20,
21,
24,
27,
28,
31,
33,
37,
41,
41,
42,
43,
44,
45
},
aid2 {
19,
29,
49,
2,
3,
50,
4,
53,
5,
7,
6,
8,
71,
40,
42,
43,
44,
45,
46,
46
}
}
}
}
}
},
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 { 134, 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 "2021.10.14"
},
value ival 12
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 6
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 5
},
{
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 '00000371F07E3C000000000000000000000000000001A20000003C78
C1820489000060B10000001E00000800000F7CE19806320E83000600880220D208000208002420
000888010E88C81F363284B51A86712227C0119FA987FAFCFFCFA000010000004000C200061000
30800184000C200000'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,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25S)-1,1
0,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,
11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 3,4-dimethoxybenzoate"
},
{
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 "3,4-dimethoxybenzoic acid
[(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25S)-1,10,11,12,14,23-hexah
ydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,
23.019,25]hexacosan-22-yl] ester"
},
{
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,2S,6S,9S,10R,11
S,12S,14R,15S,18S,19S,22S,23S
,25S)-1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azahe
ptacyclo[12.12.0.02,11.04,9.015,25.018,2
3.019,25]hexacosan-22-yl] 3,4-dimethoxybenzoate"
},
{
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,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25S)-1,1
0,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,
11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 3,4-dimethoxybenzoate"
},
{
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,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25S)-6,1
0,19-trimethyl-1,10,11,12,14,23-hexakis(oxidanyl)-24-oxa-4-azaheptacyclo[12.12
.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 3,4-dimethoxybenzoate"
},
{
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 "3,4-dimethoxybenzoic acid
[(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25S)-1,10,11,12,14,23-hexah
ydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,
23.019,25]hexacosan-22-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(2
6)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)
48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,
15-18H2,1-5H3/t19-,23-,24-,25-,26-,27-,28-,30-,31+,32+,33+,34-,35-,36-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FVECELJHCSPHKY-JLSHOZRYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 1, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "673.34621144"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C36H51NO11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "673.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CCC2C(C3(C(CC4(C5CCC6C7(C5(CC4(C3CN2C1)O)OC6(C(CC7)OC(=
O)C8=CC(=C(C=C8)OC)OC)O)C)O)O)O)(C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@H]1CC[C@H]2[C@@]([C@]3([C@H](C[C@]4([C@@H]5CC[C@H]6[C@
]7([C@@]5(C[C@]4([C@@H]3CN2C1)O)O[C@@]6([C@H](CC7)OC(=O)C8=CC(=C(C=C8)OC)OC)O)
C)O)O)O)(C)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 { 179, 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 "673.34621144"
}
},
count {
heavy-atom 48,
atom-chiral 14,
atom-chiral-def 14,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 1
}
}
}