PC-Compounds ::= {
{
id {
id cid 69140482
},
atoms {
aid {
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3,
4,
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10,
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13,
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128,
129
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element {
cl,
o,
o,
o,
o,
o,
o,
o,
o,
n,
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c,
c,
c,
c,
c,
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h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
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bonds {
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2,
2,
3,
3,
4,
5,
5,
6,
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8,
9,
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35,
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38,
38,
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29,
35,
23,
42,
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57,
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15,
16,
17,
28,
34,
36,
13,
14,
19,
59,
15,
60,
61,
16,
62,
63,
64,
65,
66,
67,
18,
21,
68,
20,
69,
70,
23,
71,
72,
22,
73,
74,
75,
76,
77,
24,
78,
79,
25,
80,
81,
27,
82,
83,
28,
42,
43,
44,
30,
84,
85,
86,
87,
31,
34,
88,
32,
89,
90,
33,
91,
92,
38,
93,
94,
37,
95,
96,
41,
45,
97,
41,
46,
39,
98,
99,
40,
100,
101,
40,
102,
103,
104,
105,
47,
106,
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108,
109,
110,
111,
112,
113,
50,
51,
48,
115,
49,
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49,
117,
52,
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118,
55,
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119,
56,
120,
121,
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123,
124,
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128,
129
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order {
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single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
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single,
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single,
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single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 10,
top 18,
bottom 21,
below 68,
parity any,
type tetrahedral
},
tetrahedral {
center 29,
above 3,
top 34,
bottom 31,
below 88,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 3,
top 41,
bottom 45,
below 97,
parity clockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
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4,
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25,
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33,
34,
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111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129
},
conformers {
{
x {
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{ 262, 10, -2 },
{ 180539, 10, -4 },
{ 262, 10, -2 },
{ 19342, 10, -3 },
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{ 412, 10, -2 },
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{ 210031, 10, -4 }
},
y {
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{ 21, 10, -2 },
{ 6197, 10, -4 },
{ 25193, 10, -4 },
{ 32617, 10, -4 },
{ 27952, 10, -4 }
},
style {
annotation {
wavy,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
29,
35,
36,
36,
41,
45,
45,
46,
47,
48,
50,
51,
52,
53
},
aid2 {
21,
31,
97,
41,
46,
47,
50,
51,
48,
49,
49,
52,
53,
55,
55
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 121, 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 9
},
{
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 1
},
{
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 26
},
{
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 '00000371F07F3C000400000000000000000000000000000000003C60
80000580000000014000001E02000800000F3EE1982632CE83000600880225D258028208002127
000888014EEE880F2732C5B39F87702A67C611DAE807D8D9F38E00004120000A40000000824000
148000000000000000'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 "2-[1-[15-[(3R,5S)-1-(3-acetoxy-2,2-dimethyl-propyl)-7-chlo
ro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-methyl-pentadecyl
]-4-piperidyl]acetic acid"
},
{
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 "2-[1-[16-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chl
oro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]hexadecan-2-yl]-4-p
iperidinyl]acetic acid"
},
{
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 "2-[1-[16-[(3R,5S)-1-(3-acetyloxy-2,2-dimethy
lpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-y
l]hexadecan-2-yl]piperidin-4-yl]acetic acid"
},
{
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 "2-[1-[16-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chl
oro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]hexadecan-2-yl]pipe
ridin-4-yl]acetic acid"
},
{
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 "2-[1-[16-[(3R,5S)-1-(3-acetyloxy-2,2-dimethyl-propyl)-7-ch
loranyl-5-(2,3-dimethoxyphenyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]hexad
ecan-2-yl]piperidin-4-yl]ethanoic acid"
},
{
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 "2-[1-[15-[(3R,5S)-1-(3-acetoxy-2,2-dimethyl-propyl)-7-chlo
ro-5-(2,3-dimethoxyphenyl)-2-keto-5H-4,1-benzoxazepin-3-yl]-1-methyl-pentadecy
l]-4-piperidyl]acetic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C47H71ClN2O8/c1-34(49-28-26-36(27-29-49)30-43(52)
53)20-17-15-13-11-9-7-8-10-12-14-16-18-22-42-46(54)50(32-47(3,4)33-57-35(2)51)
40-25-24-37(48)31-39(40)44(58-42)38-21-19-23-41(55-5)45(38)56-6/h19,21,23-25,3
1,34,36,42,44H,7-18,20,22,26-30,32-33H2,1-6H3,(H,52,53)/t34?,42-,44-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZQTQFQRMNJSBFK-FADLUGSUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 94, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "826.4898949"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C47H71ClN2O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "827.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(CCCCCCCCCCCCCCC1C(=O)N(C2=C(C=C(C=C2)Cl)C(O1)C3=C(C(=CC
=C3)OC)OC)CC(C)(C)COC(=O)C)N4CCC(CC4)CC(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(CCCCCCCCCCCCCC[C@@H]1C(=O)N(C2=C(C=C(C=C2)Cl)[C@H](O1)C
3=C(C(=CC=C3)OC)OC)CC(C)(C)COC(=O)C)N4CCC(CC4)CC(=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 "2021.05.07"
},
value fval { 115, 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 "826.4898949"
}
},
count {
heavy-atom 58,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}