PC-Compounds ::= {
{
id {
id cid 71298176
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
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
}
},
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,
13,
14,
14,
15,
15,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
37,
37,
37
},
aid2 {
18,
22,
19,
26,
22,
24,
27,
29,
20,
56,
29,
33,
23,
57,
25,
60,
26,
61,
28,
64,
30,
65,
31,
66,
32,
67,
34,
71,
35,
72,
36,
21,
36,
55,
19,
20,
38,
27,
39,
21,
40,
26,
41,
23,
42,
25,
43,
25,
28,
44,
45,
46,
47,
48,
34,
49,
30,
50,
31,
51,
32,
52,
33,
53,
35,
54,
58,
59,
62,
63,
37,
68,
69,
70
},
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,
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,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 1,
top 20,
bottom 19,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 18,
bottom 27,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 5,
top 18,
bottom 21,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 17,
top 26,
bottom 20,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 1,
top 23,
bottom 3,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 7,
top 22,
bottom 25,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 3,
top 28,
bottom 25,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 8,
top 24,
bottom 23,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 2,
top 9,
bottom 21,
below 46,
parity any,
type tetrahedral
},
tetrahedral {
center 28,
above 10,
top 24,
bottom 34,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 4,
top 30,
bottom 6,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 11,
top 29,
bottom 31,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 12,
top 32,
bottom 30,
below 52,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 13,
top 33,
bottom 31,
below 53,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 6,
top 32,
bottom 35,
below 54,
parity clockwise,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 95127, 10, -4 },
{ 6001, 10, -3 },
{ 94651, 10, -4 },
{ 4269, 10, -3 },
{ 79605, 10, -4 },
{ 100885, 10, -4 },
{ 77331, 10, -4 },
{ 11583, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 127586, 10, -4 },
{ 25369, 10, -4 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 87036, 10, -4 },
{ 101818, 10, -4 },
{ 96818, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 111763, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 117641, 10, -4 },
{ 25369, 10, -4 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 827, 10, -2 },
{ 63301, 10, -4 },
{ 9136, 10, -3 },
{ 85991, 10, -4 },
{ 80791, 10, -4 },
{ 81248, 10, -4 },
{ 104864, 10, -4 },
{ 92916, 10, -4 },
{ 71962, 10, -4 },
{ 5789, 10, -3 },
{ 53905, 10, -4 },
{ 117929, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 100021, 10, -4 },
{ 100021, 10, -4 },
{ 80894, 10, -4 },
{ 112068, 10, -4 },
{ 11935, 10, -3 },
{ 107051, 10, -4 },
{ 71962, 10, -4 },
{ 19264, 10, -4 },
{ 23249, 10, -4 },
{ 121997, 10, -4 },
{ 6538, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 106412, 10, -4 },
{ 108681, 10, -4 },
{ 100212, 10, -4 },
{ 13123, 10, -3 },
{ 2, 10, 0 }
},
y {
{ -595, 10, -3 },
{ 1905, 10, -3 },
{ -6883, 10, -4 },
{ -595, 10, -3 },
{ 405, 10, -3 },
{ -595, 10, -3 },
{ -27586, 10, -4 },
{ -3211, 10, -3 },
{ 3405, 10, -3 },
{ -4133, 10, -4 },
{ -2595, 10, -3 },
{ -3595, 10, -3 },
{ -2595, 10, -3 },
{ -20314, 10, -4 },
{ 405, 10, -3 },
{ 3905, 10, -3 },
{ 2405, 10, -3 },
{ 405, 10, -3 },
{ 905, 10, -3 },
{ 905, 10, -3 },
{ 1905, 10, -3 },
{ -1095, 10, -3 },
{ -20895, 10, -4 },
{ -14314, 10, -4 },
{ -22974, 10, -4 },
{ 2405, 10, -3 },
{ 405, 10, -3 },
{ -13269, 10, -4 },
{ -1095, 10, -3 },
{ -2095, 10, -3 },
{ -2595, 10, -3 },
{ -2095, 10, -3 },
{ -1095, 10, -3 },
{ -21359, 10, -4 },
{ -595, 10, -3 },
{ 3405, 10, -3 },
{ 3905, 10, -3 },
{ 95, 10, -3 },
{ 1215, 10, -3 },
{ 1215, 10, -3 },
{ 2525, 10, -3 },
{ -14327, 10, -4 },
{ -18673, 10, -4 },
{ -6379, 10, -4 },
{ -27793, 10, -4 },
{ 2715, 10, -3 },
{ 9876, 10, -4 },
{ 2973, 10, -4 },
{ -12621, 10, -4 },
{ -475, 10, -3 },
{ -2715, 10, -3 },
{ -2905, 10, -3 },
{ -2715, 10, -3 },
{ -475, 10, -3 },
{ 2095, 10, -3 },
{ 715, 10, -3 },
{ -33651, 10, -4 },
{ -24077, 10, -4 },
{ -27319, 10, -4 },
{ -32758, 10, -4 },
{ 3715, 10, -3 },
{ -4873, 10, -4 },
{ -11776, 10, -4 },
{ -3485, 10, -4 },
{ -2285, 10, -3 },
{ -3905, 10, -3 },
{ -2285, 10, -3 },
{ 33681, 10, -4 },
{ 4215, 10, -3 },
{ 44419, 10, -4 },
{ -2533, 10, -3 },
{ 715, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wavy,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
18,
19,
20,
21,
22,
23,
24,
25,
26,
28,
29,
30,
31,
32,
33
},
aid2 {
1,
27,
5,
17,
1,
7,
44,
8,
9,
10,
4,
11,
12,
13,
35
}
}
}
}
}
},
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 { 747, 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 "2021.05.07"
},
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 9
},
{
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 '00000371F07A3E000000000000000000000000000001200000002448
00000000000000000000001E0010080000083CF18007020802C006000800011010000000000000
00000080080000131002008000274000071600970001F0700F0000000000000000000000000000
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 "N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyeth
yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]oxy-2,4-dihydroxy-6-[[(2R,3R,4S,5R,6R)-
3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyr
an-3-yl]acetamide"
},
{
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 "N-[(3R,4R,5S,6R)-5-[[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyet
hyl]-3,4-dihydroxy-2-oxolanyl]oxy]-2,4-dihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-tr
ihydroxy-6-(hydroxymethyl)-2-oxanyl]oxymethyl]-3-oxanyl]acetamide"
},
{
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 "N-[(3R,4R,5S,6R)-5-[(2<
I>S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-
dihydroxyoxolan-2-yl]oxy-2,4-dihydroxy-6-[[(2R,3R,4S,5
R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-
yl]acetamide"
},
{
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 "N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyeth
yl]-3,4-dihydroxyoxolan-2-yl]oxy-2,4-dihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trih
ydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]acetamide"
},
{
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 "N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S)-5-[(1R)-1,2-bis(oxidanyl
)ethyl]-3,4-bis(oxidanyl)oxolan-2-yl]oxy-6-[[(2R,3R,4S,5R,6R)-6-(hydroxymethyl
)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-2,4-bis(oxidanyl)oxan-3-yl]ethanami
de"
},
{
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 "N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyeth
yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]oxy-2,4-dihydroxy-6-[[(2R,3R,4S,5R,6R)-
3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-y
l]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H35NO16/c1-5(24)21-9-11(27)17(37-20-15(31)13(2
9)16(36-20)6(25)2-22)8(34-18(9)32)4-33-19-14(30)12(28)10(26)7(3-23)35-19/h6-20
,22-23,25-32H,2-4H2,1H3,(H,21,24)/t6-,7-,8-,9-,10+,11-,12+,13-,14-,15-,16+,17-
,18?,19-,20+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IIGJZZWAAWVDDF-WKGHHIQJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -63, 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 "545.19558403"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H35NO16"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "545.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)NC1C(C(C(OC1O)COC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(O3)C(
CO)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(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO[C@H]2[C@@H]([C@H]
([C@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](CO)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 { 278, 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 "545.19558403"
}
},
count {
heavy-atom 37,
atom-chiral 15,
atom-chiral-def 14,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}