PC-Compounds ::= {
{
id {
id cid 44176376
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83
},
element {
p,
o,
o,
o,
o,
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 8,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
4,
4,
5,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
32,
32,
33
},
aid2 {
2,
3,
5,
6,
23,
30,
28,
81,
82,
33,
15,
20,
21,
22,
26,
33,
80,
11,
12,
34,
35,
13,
36,
37,
14,
38,
39,
16,
40,
41,
17,
42,
43,
23,
44,
45,
18,
46,
47,
19,
48,
49,
24,
50,
51,
25,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
27,
65,
66,
29,
67,
68,
28,
30,
69,
32,
70,
71,
31,
72,
31,
73,
74,
75,
76,
77,
78,
79,
83
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 26,
above 9,
top 30,
bottom 28,
below 69,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 4,
top 26,
bottom 31,
below 72,
parity clockwise,
type tetrahedral
},
planar {
left 29,
ltop 25,
lbottom 73,
right 31,
rtop 76,
rbottom 28,
parity opposite,
type planar
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 58301, 10, -4 },
{ 68301, 10, -4 },
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 167224, 10, -4 },
{ 175885, 10, -4 },
{ 158564, 10, -4 },
{ 184545, 10, -4 },
{ 149904, 10, -4 },
{ 3732, 10, -3 },
{ 193205, 10, -4 },
{ 141244, 10, -4 },
{ 201865, 10, -4 },
{ 132583, 10, -4 },
{ 2, 10, 0 },
{ 2366, 10, -3 },
{ 3366, 10, -3 },
{ 45981, 10, -4 },
{ 210526, 10, -4 },
{ 123923, 10, -4 },
{ 89282, 10, -4 },
{ 219186, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 80622, 10, -4 },
{ 106603, 10, -4 },
{ 227846, 10, -4 },
{ 97942, 10, -4 },
{ 163239, 10, -4 },
{ 17121, 10, -3 },
{ 17987, 10, -3 },
{ 171899, 10, -4 },
{ 162549, 10, -4 },
{ 154579, 10, -4 },
{ 18056, 10, -3 },
{ 18853, 10, -3 },
{ 145919, 10, -4 },
{ 153889, 10, -4 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 19719, 10, -3 },
{ 18922, 10, -3 },
{ 145229, 10, -4 },
{ 137258, 10, -4 },
{ 19788, 10, -3 },
{ 205851, 10, -4 },
{ 128598, 10, -4 },
{ 136569, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 18291, 10, -4 },
{ 2056, 10, -3 },
{ 2903, 10, -3 },
{ 3903, 10, -3 },
{ 3676, 10, -3 },
{ 28291, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 214511, 10, -4 },
{ 20654, 10, -3 },
{ 127908, 10, -4 },
{ 119938, 10, -4 },
{ 94651, 10, -4 },
{ 215201, 10, -4 },
{ 223171, 10, -4 },
{ 92573, 10, -4 },
{ 115263, 10, -4 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 106603, 10, -4 },
{ 230946, 10, -4 },
{ 233215, 10, -4 },
{ 224746, 10, -4 },
{ 83913, 10, -4 },
{ 103312, 10, -4 },
{ 61401, 10, -4 },
{ 103312, 10, -4 }
},
y {
{ -845, 10, -3 },
{ -1345, 10, -3 },
{ -345, 10, -3 },
{ -1845, 10, -3 },
{ 21, 10, -3 },
{ -1711, 10, -3 },
{ 2155, 10, -3 },
{ -845, 10, -3 },
{ 655, 10, -3 },
{ -845, 10, -3 },
{ -345, 10, -3 },
{ -345, 10, -3 },
{ -845, 10, -3 },
{ -845, 10, -3 },
{ -1345, 10, -3 },
{ -345, 10, -3 },
{ -345, 10, -3 },
{ -845, 10, -3 },
{ -845, 10, -3 },
{ -345, 10, -3 },
{ -1711, 10, -3 },
{ 21, 10, -3 },
{ -845, 10, -3 },
{ -345, 10, -3 },
{ -345, 10, -3 },
{ -345, 10, -3 },
{ -845, 10, -3 },
{ -845, 10, -3 },
{ -845, 10, -3 },
{ -845, 10, -3 },
{ -345, 10, -3 },
{ -345, 10, -3 },
{ 1155, 10, -3 },
{ -132, 10, -2 },
{ -132, 10, -2 },
{ 1299, 10, -4 },
{ 1299, 10, -4 },
{ 1299, 10, -4 },
{ 1299, 10, -4 },
{ -132, 10, -2 },
{ -132, 10, -2 },
{ -132, 10, -2 },
{ -132, 10, -2 },
{ -182, 10, -2 },
{ -182, 10, -2 },
{ 1299, 10, -4 },
{ 1299, 10, -4 },
{ 1299, 10, -4 },
{ 1299, 10, -4 },
{ -132, 10, -2 },
{ -132, 10, -2 },
{ -132, 10, -2 },
{ -132, 10, -2 },
{ 1919, 10, -4 },
{ -35, 10, -3 },
{ -8819, 10, -4 },
{ -1401, 10, -3 },
{ -2248, 10, -3 },
{ -2021, 10, -3 },
{ -289, 10, -3 },
{ 558, 10, -3 },
{ 331, 10, -3 },
{ -3701, 10, -4 },
{ -3701, 10, -4 },
{ 1299, 10, -4 },
{ 1299, 10, -4 },
{ 1299, 10, -4 },
{ 1299, 10, -4 },
{ -35, 10, -3 },
{ -132, 10, -2 },
{ -132, 10, -2 },
{ -1155, 10, -3 },
{ -1465, 10, -3 },
{ -132, 10, -2 },
{ -132, 10, -2 },
{ 275, 10, -3 },
{ -8819, 10, -4 },
{ -35, 10, -3 },
{ 1919, 10, -4 },
{ 965, 10, -3 },
{ -2155, 10, -3 },
{ 558, 10, -3 },
{ 845, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-up
},
aid1 {
26,
28
},
aid2 {
9,
4
}
}
}
}
}
},
charge 1,
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 { 554, 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 6
},
{
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 3
},
{
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 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 "2021.10.14"
},
value binary '00000371F07B38020000000000000000000000000000000000000000
00000000000000000000001E0010082000083CE18006020003C003108840204290800000002000
000808800800080214020001000450000596001810030080800000000000000000000000000000
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 "2-[[(E,2S,3R)-2-formamido-3-hydroxy-octadec-4-enoxy]-hydro
xy-phosphoryl]oxyethyl-trimethyl-ammonium"
},
{
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 "2-[[(E,2S,3R)-2-formamido-3-hydroxyoctadec-4-enoxy]-hydrox
yphosphoryl]oxyethyl-trimethylammonium"
},
{
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 "2-[[(E,2S,3R)-2-formamido-3-hydroxyoc
tadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium"
},
{
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 "2-[[(E,2S,3R)-2-formamido-3-hydroxyoctadec-4-enoxy]-hydrox
yphosphoryl]oxyethyl-trimethylazanium"
},
{
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 "2-[[(E,2S,3R)-2-formamido-3-oxidanyl-octadec-4-enoxy]-oxid
anyl-phosphoryl]oxyethyl-trimethyl-azanium"
},
{
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 "2-[[(E,2S,3R)-2-formamido-3-hydroxy-octadec-4-enoxy]-hydro
xy-phosphoryl]oxyethyl-trimethyl-ammonium"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C24H49N2O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-
18-24(28)23(25-22-27)21-32-33(29,30)31-20-19-26(2,3)4/h17-18,22-24,28H,5-16,19
-21H2,1-4H3,(H-,25,27,29,30)/p+1/b18-17+/t23-,24+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LRYZPFWEZHSTHD-HEFFAWAOSA-O"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 5, 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 "493.34064932"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H50N2O6P+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "493.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCCCCCCCCCC=CC(C(COP(=O)(O)OCC[N+](C)(C)C)NC=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC=
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 "2021.10.14"
},
value fval { 105, 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 "493.34064932"
}
},
count {
heavy-atom 33,
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 1,
tautomers 2
}
}
}