PC-Compounds ::= {
{
id {
id cid 24867481
},
atoms {
aid {
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2,
3,
4,
5,
6,
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8,
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15,
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45,
46,
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48,
49,
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52,
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54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
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65,
66,
67,
68,
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70,
71,
72,
73,
74,
75,
76,
77,
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79,
80,
81,
82,
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86,
87,
88,
89,
90,
91,
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93,
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99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
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117,
118,
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120,
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130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145
},
element {
o,
o,
o,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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c,
c,
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h,
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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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1,
2,
2,
3,
4,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
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17,
17,
17,
18,
18,
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21,
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22,
22,
22,
23,
23,
23,
24,
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24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
33,
33,
34,
34,
35,
35,
35,
36,
37,
37,
37,
38,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50
},
aid2 {
33,
44,
34,
118,
32,
32,
33,
110,
6,
7,
51,
52,
8,
53,
54,
9,
55,
56,
10,
57,
58,
11,
59,
60,
12,
61,
62,
17,
63,
64,
20,
65,
66,
14,
15,
67,
68,
16,
69,
70,
18,
71,
72,
19,
73,
74,
23,
75,
76,
21,
77,
78,
22,
79,
80,
24,
81,
82,
25,
83,
84,
26,
85,
86,
27,
87,
88,
29,
89,
90,
28,
91,
92,
30,
93,
94,
31,
95,
96,
32,
97,
98,
35,
99,
100,
37,
101,
102,
36,
103,
34,
104,
36,
105,
106,
107,
108,
109,
111,
112,
113,
39,
40,
114,
115,
41,
116,
117,
42,
119,
120,
43,
121,
122,
45,
123,
124,
46,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
48,
49,
136,
137,
50,
138,
139,
140,
141,
142,
143,
144,
145
},
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double,
single,
single,
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single,
single,
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single,
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single,
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single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 33,
above 1,
top 4,
bottom 34,
below 104,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 2,
top 33,
bottom 36,
below 105,
parity clockwise,
type tetrahedral
},
planar {
left 31,
ltop 27,
lbottom 103,
right 36,
rtop 109,
rbottom 34,
parity opposite,
type planar
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
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3,
4,
5,
6,
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10,
11,
12,
13,
14,
15,
16,
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19,
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32,
33,
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45,
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47,
48,
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55,
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60,
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115,
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117,
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121,
122,
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132,
133,
134,
135,
136,
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138,
139,
140,
141,
142,
143,
144,
145
},
conformers {
{
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y {
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},
style {
annotation {
wedge-up,
wedge-down
},
aid1 {
33,
34
},
aid2 {
1,
2
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 535, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 36
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07E30000000000000000000000000000000000000000000
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},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "butane;N-[(E,1R,2R)-2-hydroxy-1-methoxy-nonadec-3-enyl]tet
radecanamide;octane"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "butane;N-[(E,1R,2R)-2-hydroxy-1-methoxynonadec-3-enyl]tetr
adecanamide;octane"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "butane;N-[(E,1R,2R)-2-hydroxy-
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},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "butane;N-[(E,1R,2R)-2-hydroxy-1-methoxynonadec-3-enyl]tetr
adecanamide;octane"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "butane;N-[(E,1R,2R)-1-methoxy-2-oxidanyl-nonadec-3-enyl]te
tradecanamide;octane"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(E,1R,2R)-2-hydroxy-1-methoxy-nonadec-3-enyl]myristamid
e;n-butane;n-octane"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C34H67NO3.C8H18.C4H10/c1-4-6-8-10-12-14-16-17-18-
19-21-22-24-26-28-30-32(36)34(38-3)35-33(37)31-29-27-25-23-20-15-13-11-9-7-5-2
;1-3-5-7-8-6-4-2;1-3-4-2/h28,30,32,34,36H,4-27,29,31H2,1-3H3,(H,35,37);3-8H2,1
-2H3;3-4H2,1-2H3/b30-28+;;/t32-,34-;;/m1../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "LHZSSYKVLGYMJA-VURFMDBYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "709.73119589"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C46H95NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "710.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCC.CCCCCCCC.CCCCCCCCCCCCCCCC=CC(C(NC(=O)CCCCCCCCCCCCC)OC
)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCC.CCCCCCCC.CCCCCCCCCCCCCCC/C=C/[C@H]([C@H](NC(=O)CCCCCC
CCCCCCC)OC)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 586, 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 "709.73119589"
}
},
count {
heavy-atom 50,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}