PC-Compounds ::= {
{
id {
id cid 71298181
},
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,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
37,
37,
37
},
aid2 {
21,
22,
18,
24,
21,
23,
24,
31,
19,
56,
30,
33,
25,
61,
26,
62,
27,
63,
28,
64,
29,
65,
30,
66,
32,
67,
34,
71,
35,
72,
36,
20,
36,
55,
19,
22,
38,
20,
39,
21,
40,
41,
32,
42,
25,
30,
43,
26,
44,
28,
45,
27,
46,
29,
47,
33,
48,
31,
49,
50,
34,
51,
52,
53,
35,
54,
57,
58,
59,
60,
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 2,
top 19,
bottom 22,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 5,
top 18,
bottom 20,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 17,
top 21,
bottom 19,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 1,
top 3,
bottom 20,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 1,
top 18,
bottom 32,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 3,
top 25,
bottom 30,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 2,
top 26,
bottom 4,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 7,
top 28,
bottom 23,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 8,
top 24,
bottom 27,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 9,
top 29,
bottom 26,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 10,
top 25,
bottom 33,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 11,
top 31,
bottom 27,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 6,
top 12,
bottom 23,
below 50,
parity any,
type tetrahedral
},
tetrahedral {
center 31,
above 4,
top 29,
bottom 34,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 6,
top 28,
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 {
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 6001, 10, -3 },
{ 103312, 10, -4 },
{ 94651, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 111972, 10, -4 },
{ 129292, 10, -4 },
{ 25369, 10, -4 },
{ 129292, 10, -4 },
{ 6001, 10, -3 },
{ 85991, 10, -4 },
{ 103312, 10, -4 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 103312, 10, -4 },
{ 4269, 10, -3 },
{ 111972, 10, -4 },
{ 120632, 10, -4 },
{ 3403, 10, -3 },
{ 120632, 10, -4 },
{ 5135, 10, -3 },
{ 111972, 10, -4 },
{ 77331, 10, -4 },
{ 3403, 10, -3 },
{ 111972, 10, -4 },
{ 25369, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 71962, 10, -4 },
{ 68671, 10, -4 },
{ 71962, 10, -4 },
{ 5135, 10, -3 },
{ 97942, 10, -4 },
{ 3732, 10, -3 },
{ 117341, 10, -4 },
{ 126002, 10, -4 },
{ 3403, 10, -3 },
{ 126002, 10, -4 },
{ 5135, 10, -3 },
{ 106603, 10, -4 },
{ 7521, 10, -3 },
{ 71225, 10, -4 },
{ 3403, 10, -3 },
{ 827, 10, -2 },
{ 94651, 10, -4 },
{ 114092, 10, -4 },
{ 118078, 10, -4 },
{ 19264, 10, -4 },
{ 23249, 10, -4 },
{ 3732, 10, -3 },
{ 106603, 10, -4 },
{ 134662, 10, -4 },
{ 2, 10, 0 },
{ 129292, 10, -4 },
{ 6001, 10, -3 },
{ 85991, 10, -4 },
{ 62471, 10, -4 },
{ 68671, 10, -4 },
{ 74871, 10, -4 },
{ 103312, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 69, 10, -2 },
{ 119, 10, -2 },
{ -81, 10, -2 },
{ -31, 10, -2 },
{ -81, 10, -2 },
{ 119, 10, -2 },
{ -181, 10, -2 },
{ 219, 10, -2 },
{ 119, 10, -2 },
{ -81, 10, -2 },
{ -81, 10, -2 },
{ 119, 10, -2 },
{ 269, 10, -2 },
{ -231, 10, -2 },
{ 219, 10, -2 },
{ -181, 10, -2 },
{ -181, 10, -2 },
{ 69, 10, -2 },
{ -31, 10, -2 },
{ -81, 10, -2 },
{ -31, 10, -2 },
{ 119, 10, -2 },
{ -31, 10, -2 },
{ 69, 10, -2 },
{ -81, 10, -2 },
{ 119, 10, -2 },
{ 69, 10, -2 },
{ -31, 10, -2 },
{ -31, 10, -2 },
{ 69, 10, -2 },
{ -81, 10, -2 },
{ 219, 10, -2 },
{ 69, 10, -2 },
{ -181, 10, -2 },
{ 119, 10, -2 },
{ -231, 10, -2 },
{ -331, 10, -2 },
{ 131, 10, -2 },
{ -93, 10, -2 },
{ -112, 10, -2 },
{ -93, 10, -2 },
{ 15, 10, -1 },
{ -93, 10, -2 },
{ 38, 10, -2 },
{ -112, 10, -2 },
{ 15, 10, -1 },
{ 38, 10, -2 },
{ -93, 10, -2 },
{ -0, 10, 0 },
{ 131, 10, -2 },
{ -112, 10, -2 },
{ 27726, 10, -4 },
{ 20823, 10, -4 },
{ 131, 10, -2 },
{ -212, 10, -2 },
{ -143, 10, -2 },
{ -23926, 10, -4 },
{ -17023, 10, -4 },
{ 12977, 10, -4 },
{ 6074, 10, -4 },
{ -212, 10, -2 },
{ 25, 10, -1 },
{ 88, 10, -2 },
{ -5, 10, -1 },
{ -143, 10, -2 },
{ 181, 10, -2 },
{ 331, 10, -2 },
{ -331, 10, -2 },
{ -393, 10, -2 },
{ -331, 10, -2 },
{ -293, 10, -2 },
{ 25, 10, -1 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wavy,
wedge-up,
wedge-up
},
aid1 {
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
33
},
aid2 {
2,
5,
17,
3,
32,
3,
2,
7,
8,
9,
10,
11,
12,
34,
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 747, 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 8
},
{
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 '00000371F07A3E000000000000000000000000000000000000002448
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,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,
4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-[(3S,4S
,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydrop
yran-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,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[[(2S,3R
,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-[[(3S,4S,5S,6R)-
2,4,5-trihydroxy-6-(hydroxymethyl)-3-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-[(2S,3R,4R,5S,6R
I>)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6<
I>R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3S,4S
I>,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-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-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,
4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3S,4S,5S,6R)-2,4
,5-trihydroxy-6-(hydroxymethyl)oxan-3-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-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-
6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-[(3S,4S,5S,6R)-6-(hydrox
ymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]oxy-4-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,5S,6R)-4-hydroxy-6-methylol-5-[(2S,3R,4S,5R,6
R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-2-[(3S,4S,5S,6R)-2,4,5
-trihydroxy-6-methylol-tetrahydropyran-3-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/C20H35NO16/c1-5(25)21-9-12(28)16(36-20-15(31)13(2
9)10(26)7(3-23)34-20)8(4-24)35-19(9)37-17-14(30)11(27)6(2-22)33-18(17)32/h6-20
,22-24,26-32H,2-4H2,1H3,(H,21,25)/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 "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "REVOVWCTUZRTEK-RRKRXOHKSA-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 "545.19558403"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
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 "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(=O)NC1C(C(C(OC1OC2C(C(C(OC2O)CO)O)O)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
]([C@H](OC2O)CO)O)O)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 { 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
}
}
}