PC-Compounds ::= {
{
id {
id cid 70679172
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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
}
},
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,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
22,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
38,
39,
39,
39,
40,
40,
40
},
aid2 {
22,
23,
22,
24,
19,
27,
28,
30,
27,
34,
21,
60,
26,
65,
29,
66,
30,
67,
31,
68,
32,
69,
33,
70,
35,
74,
36,
75,
37,
38,
20,
37,
57,
25,
38,
59,
21,
23,
41,
21,
22,
42,
43,
44,
32,
45,
25,
26,
46,
30,
47,
28,
48,
29,
49,
35,
50,
31,
51,
52,
33,
53,
54,
55,
34,
56,
36,
58,
61,
62,
63,
64,
39,
40,
71,
72,
73,
76,
77,
78
},
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,
double,
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
}
},
stereo {
tetrahedral {
center 19,
above 3,
top 21,
bottom 23,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 17,
top 22,
bottom 21,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 6,
top 19,
bottom 20,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 1,
top 2,
bottom 20,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 1,
top 19,
bottom 32,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 2,
top 26,
bottom 25,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 18,
top 30,
bottom 24,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 7,
top 28,
bottom 24,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 3,
top 29,
bottom 5,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 4,
top 26,
bottom 35,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 8,
top 27,
bottom 31,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 4,
top 25,
bottom 9,
below 52,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 10,
top 33,
bottom 29,
below 53,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 12,
top 34,
bottom 31,
below 56,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 5,
top 33,
bottom 36,
below 58,
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,
73,
74,
75,
76,
77,
78
},
conformers {
{
x {
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 94651, 10, -4 },
{ 3403, 10, -3 },
{ 111972, 10, -4 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 94651, 10, -4 },
{ 6001, 10, -3 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 85991, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 103312, 10, -4 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 7404, 10, -3 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 63301, 10, -4 },
{ 827, 10, -2 },
{ 71962, 10, -4 },
{ 77331, 10, -4 },
{ 80622, 10, -4 },
{ 6001, 10, -3 },
{ 100021, 10, -4 },
{ 6001, 10, -3 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 82006, 10, -4 },
{ 89976, 10, -4 },
{ 4269, 10, -3 },
{ 45981, 10, -4 },
{ 4269, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 99326, 10, -4 },
{ 107297, 10, -4 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 9136, 10, -3 },
{ 7404, 10, -3 },
{ 9136, 10, -3 },
{ 5672, 10, -3 },
{ 100021, 10, -4 },
{ 3403, 10, -3 },
{ 4579, 10, -3 },
{ 3732, 10, -3 },
{ 3959, 10, -3 },
{ 117341, 10, -4 },
{ 2, 10, 0 },
{ 80431, 10, -4 },
{ 827, 10, -2 },
{ 74231, 10, -4 }
},
y {
{ 405, 10, -3 },
{ 1905, 10, -3 },
{ -2095, 10, -3 },
{ 3405, 10, -3 },
{ -2095, 10, -3 },
{ -1095, 10, -3 },
{ 905, 10, -3 },
{ -4095, 10, -3 },
{ 4905, 10, -3 },
{ -5095, 10, -3 },
{ -595, 10, -3 },
{ -4095, 10, -3 },
{ 2405, 10, -3 },
{ -2595, 10, -3 },
{ 2405, 10, -3 },
{ 5405, 10, -3 },
{ 905, 10, -3 },
{ 3905, 10, -3 },
{ -1095, 10, -3 },
{ 405, 10, -3 },
{ -595, 10, -3 },
{ 905, 10, -3 },
{ -595, 10, -3 },
{ 2405, 10, -3 },
{ 3405, 10, -3 },
{ 1905, 10, -3 },
{ -2595, 10, -3 },
{ 2405, 10, -3 },
{ -3595, 10, -3 },
{ 3905, 10, -3 },
{ -4095, 10, -3 },
{ -1095, 10, -3 },
{ -3595, 10, -3 },
{ -2595, 10, -3 },
{ 1905, 10, -3 },
{ -2095, 10, -3 },
{ 1905, 10, -3 },
{ 4905, 10, -3 },
{ 2405, 10, -3 },
{ 5405, 10, -3 },
{ -1405, 10, -3 },
{ 1025, 10, -3 },
{ -1215, 10, -3 },
{ 1215, 10, -3 },
{ -285, 10, -3 },
{ 2715, 10, -3 },
{ 4025, 10, -3 },
{ 1595, 10, -3 },
{ -1975, 10, -3 },
{ 2715, 10, -3 },
{ -4215, 10, -3 },
{ 4215, 10, -3 },
{ -4405, 10, -3 },
{ -157, 10, -2 },
{ -157, 10, -2 },
{ -4215, 10, -3 },
{ 595, 10, -3 },
{ -1975, 10, -3 },
{ 3595, 10, -3 },
{ -785, 10, -3 },
{ 143, 10, -2 },
{ 143, 10, -2 },
{ -162, 10, -2 },
{ -162, 10, -2 },
{ 595, 10, -3 },
{ -3785, 10, -3 },
{ 5215, 10, -3 },
{ -5405, 10, -3 },
{ -905, 10, -3 },
{ -4715, 10, -3 },
{ 29419, 10, -4 },
{ 2715, 10, -3 },
{ 18681, 10, -4 },
{ 2095, 10, -3 },
{ -2285, 10, -3 },
{ 48681, 10, -4 },
{ 5715, 10, -3 },
{ 59419, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
33,
34
},
aid2 {
3,
17,
6,
2,
32,
2,
18,
7,
3,
35,
8,
9,
10,
12,
36
}
}
}
}
}
},
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 { 854, 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 16
},
{
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 11
},
{
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 9
},
{
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 '00000371F07B3E000000000000000000000000000000000000002448
90000000000000000000001E0010080000083CF18007020802C006000800011010000000000000
00000080080000131002008000274000071600970001F0700F0000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2R,3R,4R,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-di
hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-
5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy
-tetrahydropyran-3-yl]acetamide"
},
{
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 "N-[(2R,3R,4R,5S,6R)-2-[[(2S,3R,4R,5R,6R)-3-acetamido-2,5-d
ihydroxy-6-(hydroxymethyl)-4-oxanyl]oxy]-4-hydroxy-6-(hydroxymethyl)-5-[[(2S,3
R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3-oxanyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2R,3R,4R,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dih
ydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)o
xan-2-yl]oxyoxan-3-yl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2R,3R,4R,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-di
hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4
S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2R,3R,4R,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-acetamido-2-(hyd
roxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]oxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6
R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-3-yl]et
hanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2R,3R,4R,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-di
hydroxy-6-methylol-tetrahydropyran-4-yl]oxy-4-hydroxy-6-methylol-5-[(2S,3R,4S,
5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-
yl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H38N2O16/c1-6(28)23-11-15(32)18(39-22-17(34)16
(33)13(30)8(3-25)37-22)10(5-27)38-21(11)40-19-12(24-7(2)29)20(35)36-9(4-26)14(
19)31/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13+
,14+,15-,16+,17-,18-,19-,20+,21+,22+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "OLSBYXSYTYMPRD-CLCYAJKZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
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 "586.22213313"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H38N2O16"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "586.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(=O)NC1C(C(C(OC1OC2C(C(OC(C2O)CO)O)NC(=O)C)CO)OC3C(C(C(C
(O3)CO)O)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H]([C@H
](O[C@@H]([C@@H]2O)CO)O)NC(=O)C)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O
)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 { 286, 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 "586.22213313"
}
},
count {
heavy-atom 40,
atom-chiral 15,
atom-chiral-def 15,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}