PC-Compounds ::= {
{
id {
id cid 16760133
},
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,
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40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
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90,
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102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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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,
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h,
h,
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h,
h,
h,
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h,
h,
h,
h,
h,
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h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 18,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
15,
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,
26,
26,
26,
27,
28,
28,
29,
30,
30,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
41,
41,
41,
42,
44,
44,
45,
45,
45,
46,
46,
47,
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48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
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52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
55,
56,
56,
56,
57,
57,
57
},
aid2 {
21,
29,
22,
31,
29,
32,
23,
76,
32,
36,
25,
77,
27,
78,
28,
79,
30,
80,
34,
85,
35,
86,
37,
91,
39,
40,
42,
43,
26,
39,
74,
31,
38,
40,
33,
42,
81,
40,
43,
89,
23,
24,
58,
25,
28,
59,
27,
60,
25,
61,
62,
63,
27,
29,
64,
65,
30,
66,
67,
31,
68,
69,
33,
70,
34,
71,
35,
72,
36,
73,
37,
75,
82,
83,
41,
84,
44,
43,
87,
88,
45,
46,
90,
92,
93,
94,
47,
95,
48,
96,
97,
49,
98,
99,
50,
100,
101,
51,
102,
103,
52,
104,
105,
53,
106,
107,
54,
108,
109,
55,
110,
111,
56,
57,
112,
113,
114,
115,
116,
117,
118
},
order {
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,
double,
double,
double,
single,
single,
single,
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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,
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
}
},
stereo {
tetrahedral {
center 21,
above 1,
top 23,
bottom 24,
below 58,
parity any,
type tetrahedral
},
tetrahedral {
center 22,
above 2,
top 25,
bottom 28,
below 59,
parity any,
type tetrahedral
},
tetrahedral {
center 23,
above 4,
top 21,
bottom 27,
below 60,
parity any,
type tetrahedral
},
tetrahedral {
center 25,
above 6,
top 22,
bottom 24,
below 63,
parity any,
type tetrahedral
},
tetrahedral {
center 26,
above 17,
top 27,
bottom 29,
below 64,
parity any,
type tetrahedral
},
tetrahedral {
center 27,
above 7,
top 23,
bottom 26,
below 65,
parity any,
type tetrahedral
},
tetrahedral {
center 28,
above 8,
top 22,
bottom 30,
below 66,
parity any,
type tetrahedral
},
tetrahedral {
center 29,
above 1,
top 3,
bottom 26,
below 67,
parity any,
type tetrahedral
},
tetrahedral {
center 30,
above 9,
top 28,
bottom 31,
below 68,
parity any,
type tetrahedral
},
tetrahedral {
center 31,
above 2,
top 18,
bottom 30,
below 69,
parity any,
type tetrahedral
},
tetrahedral {
center 32,
above 3,
top 5,
bottom 33,
below 70,
parity any,
type tetrahedral
},
tetrahedral {
center 33,
above 19,
top 32,
bottom 34,
below 71,
parity any,
type tetrahedral
},
tetrahedral {
center 34,
above 10,
top 33,
bottom 35,
below 72,
parity any,
type tetrahedral
},
tetrahedral {
center 35,
above 11,
top 34,
bottom 36,
below 73,
parity any,
type tetrahedral
},
tetrahedral {
center 36,
above 5,
top 35,
bottom 37,
below 75,
parity any,
type tetrahedral
},
planar {
left 44,
ltop 39,
lbottom 90,
right 46,
rtop 95,
rbottom 47,
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,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118
},
conformers {
{
x {
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{ 66227, 10, -4 },
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{ 196131, 10, -4 },
{ 202331, 10, -4 }
},
y {
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{ 10717, 10, -4 },
{ -14283, 10, -4 },
{ -4283, 10, -4 },
{ 1165, 10, -3 },
{ -19283, 10, -4 },
{ 19081, 10, -4 },
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{ -44283, 10, -4 },
{ -49283, 10, -4 },
{ -44283, 10, -4 },
{ -34283, 10, -4 },
{ -29283, 10, -4 },
{ 37922, 10, -4 },
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{ 55148, 10, -4 },
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{ -14283, 10, -4 },
{ -19283, 10, -4 },
{ -14283, 10, -4 },
{ -19283, 10, -4 },
{ -14283, 10, -4 },
{ -19283, 10, -4 },
{ -14283, 10, -4 },
{ -19283, 10, -4 },
{ -14283, 10, -4 },
{ -19283, 10, -4 },
{ -14283, 10, -4 },
{ -29283, 10, -4 },
{ -7383, 10, -4 },
{ 19094, 10, -4 },
{ 3817, 10, -4 },
{ 1794, 10, -4 },
{ -5109, 10, -4 },
{ 16917, 10, -4 },
{ -11183, 10, -4 },
{ -7383, 10, -4 },
{ 7748, 10, -4 },
{ -22383, 10, -4 },
{ 24281, 10, -4 },
{ 3256, 10, -3 },
{ -28083, 10, -4 },
{ -41183, 10, -4 },
{ -52383, 10, -4 },
{ -50483, 10, -4 },
{ -25483, 10, -4 },
{ -28083, 10, -4 },
{ 13817, 10, -4 },
{ 21917, 10, -4 },
{ 6917, 10, -4 },
{ -48, 10, -4 },
{ 12372, 10, -4 },
{ -46183, 10, -4 },
{ -24534, 10, -4 },
{ -24534, 10, -4 },
{ 32906, 10, -4 },
{ -62383, 10, -4 },
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{ 4359, 10, -3 },
{ 59118, 10, -4 },
{ -25483, 10, -4 },
{ -31183, 10, -4 },
{ -69652, 10, -4 },
{ -67383, 10, -4 },
{ -58914, 10, -4 },
{ -8083, 10, -4 },
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{ -24032, 10, -4 },
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{ -9534, 10, -4 },
{ -24033, 10, -4 },
{ -24032, 10, -4 },
{ -9534, 10, -4 },
{ -9534, 10, -4 },
{ -24033, 10, -4 },
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{ -24033, 10, -4 },
{ -9534, 10, -4 },
{ -9534, 10, -4 },
{ -22383, 10, -4 },
{ -19652, 10, -4 },
{ -11183, 10, -4 },
{ -8914, 10, -4 },
{ -29283, 10, -4 },
{ -35483, 10, -4 },
{ -29283, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy
},
aid1 {
21,
22,
23,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36
},
aid2 {
24,
2,
4,
6,
17,
7,
8,
3,
9,
18,
3,
19,
10,
11,
37
}
}
}
}
}
},
charge 1,
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 { 142, 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 16
},
{
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 11
},
{
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 19
},
{
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 '00000371F07FBE000000000000000000000000000001200000002448
80000000000000000000001E00100800000D3CF18007030803C00600A800317314008000002000
000808813800489310020081002F40000F97229F0183F0F0EF0C00000000000000000000000000
000000000000000000'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 "(E)-N-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetra
hydropyran-2-yl]oxy-6-[2-[5-(2,4-dioxo-5H-pyrimidin-1-ium-1-yl)-3,4-dihydroxy-
tetrahydrofuran-2-yl]-2-hydroxy-ethyl]-4,5-dihydroxy-tetrahydropyran-3-yl]-12-
methyl-tridec-2-enamide"
},
{
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 "(E)-N-[2-[[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-2-o
xanyl]oxy]-6-[2-[5-(2,4-dioxo-5H-pyrimidin-1-ium-1-yl)-3,4-dihydroxy-2-oxolany
l]-2-hydroxyethyl]-4,5-dihydroxy-3-oxanyl]-12-methyl-2-tridecenamide"
},
{
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 "(E)-N-[2-[3-acetamido-4,5-dihydroxy-6-(hydro
xymethyl)oxan-2-yl]oxy-6-[2-[5-(2,4-dioxo-5H-pyrimidin-1-ium-1-yl)-3,4-
dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-12-methyltridec-
2-enamide"
},
{
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 "(E)-N-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-
2-yl]oxy-6-[2-[5-(2,4-dioxo-5H-pyrimidin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]
-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-12-methyltridec-2-enamide"
},
{
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 "(E)-N-[2-[3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)o
xan-2-yl]oxy-6-[2-[5-[2,4-bis(oxidanylidene)-5H-pyrimidin-1-ium-1-yl]-3,4-bis(
oxidanyl)oxolan-2-yl]-2-oxidanyl-ethyl]-4,5-bis(oxidanyl)oxan-3-yl]-12-methyl-
tridec-2-enamide"
},
{
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 "(E)-N-[2-(3-acetamido-4,5-dihydroxy-6-methylol-tetrahydrop
yran-2-yl)oxy-6-[2-[5-(2,4-diketo-5H-pyrimidin-1-ium-1-yl)-3,4-dihydroxy-tetra
hydrofuran-2-yl]-2-hydroxy-ethyl]-4,5-dihydroxy-tetrahydropyran-3-yl]-12-methy
l-tridec-2-enamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C37H60N4O16/c1-18(2)12-10-8-6-4-5-7-9-11-13-23(45
)39-26-30(50)27(47)21(54-36(26)57-35-25(38-19(3)43)29(49)28(48)22(17-42)55-35)
16-20(44)33-31(51)32(52)34(56-33)41-15-14-24(46)40-37(41)53/h11,13,15,18,20-22
,25-36,42,44,47-52H,4-10,12,14,16-17H2,1-3H3,(H2-,38,39,40,43,45,46,53)/p+1/b1
3-11+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YBMLDQPRJCNYOE-ACCUITESSA-O"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -6, 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 "817.40825687"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C37H61N4O16+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "817.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)CCCCCCCCC=CC(=O)NC1C(C(C(OC1OC2C(C(C(C(O2)CO)O)O)NC(=
O)C)CC(C3C(C(C(O3)[N+]4=CCC(=O)NC4=O)O)O)O)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(C)CCCCCCCC/C=C/C(=O)NC1C(C(C(OC1OC2C(C(C(C(O2)CO)O)O)NC
(=O)C)CC(C3C(C(C(O3)[N+]4=CCC(=O)NC4=O)O)O)O)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 { 306, 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 "817.40825687"
}
},
count {
heavy-atom 57,
atom-chiral 15,
atom-chiral-def 0,
atom-chiral-undef 15,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}