PC-Compounds ::= {
{
id {
id cid 5497103
},
atoms {
aid {
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2,
3,
4,
5,
6,
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13,
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42,
43,
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46,
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48,
49,
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69,
70,
71,
72,
73,
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75,
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77,
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85,
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102,
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105,
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121,
122,
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125,
126,
127,
128,
129,
130,
131,
132,
133,
134
},
element {
p,
o,
o,
o,
o,
o,
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o,
o,
n,
c,
c,
c,
c,
c,
c,
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h,
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h,
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h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 7,
value -1
},
{
aid 10,
value 1
}
}
},
bonds {
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1,
1,
1,
1,
2,
3,
3,
4,
4,
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6,
9,
10,
10,
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20,
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28,
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30,
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50,
50,
52,
52,
52
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21,
24,
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26,
12,
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14,
55,
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15,
57,
58,
16,
59,
60,
17,
61,
62,
18,
63,
64,
19,
65,
66,
20,
67,
68,
23,
69,
70,
22,
71,
72,
27,
73,
74,
28,
75,
76,
29,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
39,
90,
91,
41,
92,
93,
31,
32,
94,
95,
33,
96,
97,
36,
98,
99,
40,
100,
101,
35,
37,
102,
103,
38,
104,
105,
45,
106,
107,
42,
108,
109,
43,
110,
111,
112,
113,
114,
48,
115,
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49,
117,
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50,
119,
120,
46,
47,
121,
51,
122,
123,
124,
125,
126,
127,
49,
128,
129,
52,
130,
131,
132,
133,
134
},
order {
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double,
single,
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single,
single,
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single,
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single,
single,
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single,
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single,
single,
single,
single,
single,
single,
single,
single,
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single,
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single,
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double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 44,
above 4,
top 47,
bottom 46,
below 121,
parity counterclockwise,
type tetrahedral
},
planar {
left 48,
ltop 40,
lbottom 128,
right 49,
rtop 42,
rbottom 129,
parity same,
type planar
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
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3,
4,
5,
6,
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10,
11,
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13,
14,
15,
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20,
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33,
34,
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36,
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45,
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120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134
},
conformers {
{
x {
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y {
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{ -4475, 10, -3 },
{ -288, 10, -2 },
{ -369, 10, -2 },
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{ -100826, 10, -4 },
{ -105369, 10, -4 },
{ -1031, 10, -2 },
{ -94631, 10, -4 }
},
style {
annotation {
wedge-up
},
aid1 {
44
},
aid2 {
4
}
}
}
}
}
},
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 { 899, 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 "2021.10.14"
},
value ival 8
},
{
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 0
},
{
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 41
},
{
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 '00000371F07E3C020000000000000000000000000000000000000000
00000000000000000000001E00000020000814E18006020803000510884020D208800000002000
000808010800080300120001000200000580001A000388C8A08000000000000000000000000000
000000000000000000'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 "[(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxy-propyl]
2-(trimethylammonio)ethyl phosphate"
},
{
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 "[(2R)-3-(1-oxohexadecoxy)-2-[(Z)-1-oxooctadec-9-enoxy]prop
yl] 2-(trimethylammonio)ethyl phosphate"
},
{
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 "[(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-eno
yl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate"
},
{
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 "[(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl]
2-(trimethylazaniumyl)ethyl phosphate"
},
{
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 "[(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxy-propyl]
2-(trimethylazaniumyl)ethyl phosphate"
},
{
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 "[(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxy-propyl]
2-(trimethylammonio)ethyl phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-2
9-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-2
8-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/
s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WTJKGGKOPKCXLL-VYOBOKEXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 136, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "759.57780557"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C42H82NO8P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "760.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)
CCCCCCCC=CCCCCCCCC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC
(=O)CCCCCCC/C=C\CCCCCCCC"
},
{
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 { 111, 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 "759.57780557"
}
},
count {
heavy-atom 52,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}