PC-Compounds ::= {
{
id {
id cid 70679044
},
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,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
36,
36,
37,
38,
39,
39,
39,
40,
40,
40
},
aid2 {
22,
23,
19,
24,
23,
33,
24,
30,
20,
61,
26,
35,
25,
65,
27,
66,
28,
67,
29,
68,
31,
69,
34,
70,
35,
71,
36,
75,
37,
38,
21,
37,
59,
32,
38,
64,
20,
22,
41,
21,
42,
23,
43,
34,
44,
45,
25,
46,
27,
47,
28,
33,
48,
29,
49,
31,
50,
30,
51,
36,
52,
32,
53,
35,
54,
55,
56,
57,
58,
60,
62,
63,
39,
40,
72,
73,
74,
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 2,
top 20,
bottom 22,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 5,
top 19,
bottom 21,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 17,
top 23,
bottom 20,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 1,
top 19,
bottom 34,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 1,
top 3,
bottom 21,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 2,
top 25,
bottom 4,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 7,
top 24,
bottom 27,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 6,
top 28,
bottom 33,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 8,
top 29,
bottom 25,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 9,
top 26,
bottom 31,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 10,
top 30,
bottom 27,
below 51,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 4,
top 29,
bottom 36,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 11,
top 28,
bottom 32,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 18,
top 35,
bottom 31,
below 54,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 6,
top 32,
bottom 13,
below 60,
parity counterclockwise,
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 {
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 25369, 10, -4 },
{ 77331, 10, -4 },
{ 4269, 10, -3 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 3403, 10, -3 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 94651, 10, -4 },
{ 5135, 10, -3 },
{ 7404, 10, -3 },
{ 827, 10, -2 },
{ 77331, 10, -4 },
{ 54641, 10, -4 },
{ 7404, 10, -3 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 6538, 10, -3 },
{ 45981, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 53905, 10, -4 },
{ 5789, 10, -3 },
{ 47365, 10, -4 },
{ 55335, 10, -4 },
{ 9136, 10, -3 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 6538, 10, -3 },
{ 68671, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3403, 10, -3 },
{ 3732, 10, -3 },
{ 4269, 10, -3 },
{ 827, 10, -2 },
{ 97751, 10, -4 },
{ 100021, 10, -4 },
{ 91551, 10, -4 },
{ 2, 10, 0 },
{ 5755, 10, -3 },
{ 5135, 10, -3 },
{ 4515, 10, -3 }
},
y {
{ -845, 10, -3 },
{ -3345, 10, -3 },
{ 655, 10, -3 },
{ -3345, 10, -3 },
{ -2345, 10, -3 },
{ 2655, 10, -3 },
{ -5345, 10, -3 },
{ -6345, 10, -3 },
{ 2155, 10, -3 },
{ -5345, 10, -3 },
{ 4155, 10, -3 },
{ -1845, 10, -3 },
{ 4155, 10, -3 },
{ -3845, 10, -3 },
{ 1155, 10, -3 },
{ 5155, 10, -3 },
{ -345, 10, -3 },
{ 5155, 10, -3 },
{ -2345, 10, -3 },
{ -1845, 10, -3 },
{ -845, 10, -3 },
{ -1845, 10, -3 },
{ -345, 10, -3 },
{ -3845, 10, -3 },
{ -4845, 10, -3 },
{ 2155, 10, -3 },
{ -5345, 10, -3 },
{ 2655, 10, -3 },
{ -4845, 10, -3 },
{ -3845, 10, -3 },
{ 3655, 10, -3 },
{ 4155, 10, -3 },
{ 1155, 10, -3 },
{ -2345, 10, -3 },
{ 3655, 10, -3 },
{ -3345, 10, -3 },
{ 655, 10, -3 },
{ 5655, 10, -3 },
{ 1155, 10, -3 },
{ 6655, 10, -3 },
{ -2655, 10, -3 },
{ -1535, 10, -3 },
{ -225, 10, -3 },
{ -1535, 10, -3 },
{ -35, 10, -3 },
{ -3225, 10, -3 },
{ -5465, 10, -3 },
{ 1845, 10, -3 },
{ -5655, 10, -3 },
{ 2035, 10, -3 },
{ -5465, 10, -3 },
{ -3225, 10, -3 },
{ 3345, 10, -3 },
{ 4465, 10, -3 },
{ 12627, 10, -4 },
{ 5724, 10, -4 },
{ -282, 10, -2 },
{ -282, 10, -2 },
{ -655, 10, -3 },
{ 4275, 10, -3 },
{ -2965, 10, -3 },
{ -287, 10, -2 },
{ -287, 10, -2 },
{ 5465, 10, -3 },
{ -5965, 10, -3 },
{ -6655, 10, -3 },
{ 2465, 10, -3 },
{ -5965, 10, -3 },
{ 3845, 10, -3 },
{ -1225, 10, -3 },
{ 3845, 10, -3 },
{ 6181, 10, -4 },
{ 1465, 10, -3 },
{ 16919, 10, -4 },
{ -3535, 10, -3 },
{ 6655, 10, -3 },
{ 7275, 10, -3 },
{ 6655, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
35
},
aid2 {
2,
5,
17,
34,
3,
2,
7,
33,
8,
9,
10,
36,
11,
18,
13
}
}
}
}
}
},
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-[(2S,3R,4R,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4-hyd
roxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)t
etrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-2,4,5-trihydroxy-tetra
hydropyran-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-[(2S,3R,4R,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4-hyd
roxy-6-(hydroxymethyl)-5-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)
-2-oxanyl]oxy]-2-oxanyl]oxymethyl]-2,4,5-trihydroxy-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-[(2S,3R,4R,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4-hydr
oxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3
,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-2,4,5-trihy
droxyoxan-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-[(2S,3R,4R,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4-hyd
roxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)o
xan-2-yl]oxyoxan-2-yl]oxymethyl]-2,4,5-trihydroxyoxan-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-[(2S,3R,4R,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-(hy
droxymethyl)-5-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-
yl]oxy-4-oxidanyl-oxan-2-yl]oxymethyl]-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2S,3R,4R,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4-hyd
roxy-6-methylol-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyra
n-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-2,4,5-trihydroxy-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(27)23-11-15(31)14(30)10(37-20(11
)35)5-36-21-12(24-7(2)28)16(32)19(9(4-26)39-21)40-22-18(34)17(33)13(29)8(3-25)
38-22/h8-22,25-26,29-35H,3-5H2,1-2H3,(H,23,27)(H,24,28)/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 "UOSDMMIGEKZXMK-YVDITIRXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -69, 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(OC1O)COC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O
)O)O)NC(=O)C)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)CO[C@H]2[C@@H]([
C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)NC(=O)C)
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
}
}
}