PC-Compounds ::= {
{
id {
id cid 24759
},
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,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97
},
element {
o,
o,
o,
o,
o,
o,
o,
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,
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,
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,
16,
17,
17,
18,
18,
19,
20,
21,
21,
22,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
34,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
43,
43,
44,
44,
45,
45,
46,
46,
48,
48,
49,
51,
52,
52,
52,
53,
53,
53
},
aid2 {
28,
30,
28,
31,
26,
39,
34,
35,
35,
36,
40,
42,
29,
77,
39,
46,
32,
79,
33,
82,
38,
83,
41,
84,
42,
85,
43,
86,
44,
87,
45,
88,
47,
92,
48,
93,
47,
49,
50,
97,
50,
51,
27,
49,
69,
37,
51,
78,
27,
29,
54,
28,
55,
56,
31,
57,
32,
36,
58,
43,
59,
33,
60,
35,
61,
37,
38,
62,
63,
47,
64,
42,
65,
40,
66,
41,
67,
48,
68,
44,
70,
71,
72,
73,
45,
74,
46,
75,
50,
76,
80,
81,
52,
53,
89,
90,
91,
94,
95,
96
},
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,
single,
single,
single,
single,
single,
single,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 26,
above 3,
top 27,
bottom 29,
below 54,
parity any,
type tetrahedral
},
tetrahedral {
center 27,
above 24,
top 28,
bottom 26,
below 55,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 1,
top 27,
bottom 2,
below 56,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 7,
top 26,
bottom 31,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 1,
top 32,
bottom 36,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 2,
top 29,
bottom 43,
below 59,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 9,
top 30,
bottom 33,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 10,
top 35,
bottom 32,
below 61,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 4,
top 37,
bottom 38,
below 62,
parity any,
type tetrahedral
},
tetrahedral {
center 35,
above 4,
top 33,
bottom 5,
below 63,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 5,
top 30,
bottom 47,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 25,
top 42,
bottom 34,
below 65,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 11,
top 34,
bottom 40,
below 66,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 3,
top 41,
bottom 8,
below 67,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 6,
top 38,
bottom 48,
below 68,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 12,
top 39,
bottom 44,
below 70,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 6,
top 13,
bottom 37,
below 71,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 15,
top 45,
bottom 41,
below 74,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 16,
top 44,
bottom 46,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 8,
top 45,
bottom 50,
below 76,
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,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97
},
conformers {
{
x {
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 94651, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 25369, 10, -4 },
{ 111972, 10, -4 },
{ 77331, 10, -4 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 120632, 10, -4 },
{ 4269, 10, -3 },
{ 111972, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 103312, 10, -4 },
{ 85991, 10, -4 },
{ 4269, 10, -3 },
{ 85991, 10, -4 },
{ 3403, 10, -3 },
{ 103312, 10, -4 },
{ 77331, 10, -4 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 3403, 10, -3 },
{ 6001, 10, -3 },
{ 120632, 10, -4 },
{ 25369, 10, -4 },
{ 129292, 10, -4 },
{ 45981, 10, -4 },
{ 5135, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 7404, 10, -3 },
{ 71962, 10, -4 },
{ 85991, 10, -4 },
{ 100021, 10, -4 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 108681, 10, -4 },
{ 85991, 10, -4 },
{ 3732, 10, -3 },
{ 85991, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 108681, 10, -4 },
{ 83437, 10, -4 },
{ 79451, 10, -4 },
{ 3403, 10, -3 },
{ 48059, 10, -4 },
{ 5672, 10, -3 },
{ 6538, 10, -3 },
{ 111972, 10, -4 },
{ 827, 10, -2 },
{ 71225, 10, -4 },
{ 7521, 10, -3 },
{ 100021, 10, -4 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 111972, 10, -4 },
{ 827, 10, -2 },
{ 25369, 10, -4 },
{ 3732, 10, -3 },
{ 28469, 10, -4 },
{ 2, 10, 0 },
{ 22269, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 126192, 10, -4 },
{ 134662, 10, -4 },
{ 132392, 10, -4 },
{ 7404, 10, -3 }
},
y {
{ 5, 10, -1 },
{ -1, 10, 0 },
{ -25, 10, -1 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 55, 10, -1 },
{ -35, 10, -1 },
{ -4, 10, 0 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ 35, 10, -1 },
{ -35, 10, -1 },
{ 55, 10, -1 },
{ -35, 10, -1 },
{ -55, 10, -1 },
{ -65, 10, -1 },
{ 35, 10, -1 },
{ 65, 10, -1 },
{ 2, 10, 0 },
{ -2, 10, 0 },
{ -5, 10, 0 },
{ -65, 10, -1 },
{ 5, 10, 0 },
{ -5, 10, -1 },
{ 35, 10, -1 },
{ -2, 10, 0 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ -25, 10, -1 },
{ 1, 10, 0 },
{ -2, 10, 0 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ 35, 10, -1 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ -35, 10, -1 },
{ 5, 10, 0 },
{ -4, 10, 0 },
{ 5, 10, 0 },
{ -25, 10, -1 },
{ -5, 10, 0 },
{ -55, 10, -1 },
{ -5, 10, 0 },
{ 25, 10, -1 },
{ 55, 10, -1 },
{ -1, 10, 0 },
{ -55, 10, -1 },
{ 4, 10, 0 },
{ -5, 10, -1 },
{ 35, 10, -1 },
{ -169, 10, -2 },
{ -38, 10, -2 },
{ -19, 10, -2 },
{ -281, 10, -2 },
{ 131, 10, -2 },
{ -169, 10, -2 },
{ 19, 10, -2 },
{ 38, 10, -2 },
{ 319, 10, -2 },
{ 262, 10, -2 },
{ 262, 10, -2 },
{ 431, 10, -2 },
{ 338, 10, -2 },
{ -319, 10, -2 },
{ 562, 10, -2 },
{ 12, 10, -2 },
{ -338, 10, -2 },
{ 469, 10, -2 },
{ -26077, 10, -4 },
{ -19174, 10, -4 },
{ -562, 10, -2 },
{ -581, 10, -2 },
{ -469, 10, -2 },
{ -381, 10, -2 },
{ 288, 10, -2 },
{ -81, 10, -2 },
{ 56077, 10, -4 },
{ 49174, 10, -4 },
{ 81, 10, -2 },
{ 381, 10, -2 },
{ -381, 10, -2 },
{ 612, 10, -2 },
{ -381, 10, -2 },
{ -612, 10, -2 },
{ -681, 10, -2 },
{ 369, 10, -4 },
{ -19, 10, -2 },
{ -10369, 10, -4 },
{ 381, 10, -2 },
{ 681, 10, -2 },
{ 29631, 10, -4 },
{ 319, 10, -2 },
{ 40369, 10, -4 },
{ -531, 10, -2 }
},
style {
annotation {
wavy,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wavy,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
44,
45,
46
},
aid2 {
3,
24,
1,
7,
1,
43,
9,
10,
4,
4,
47,
25,
11,
3,
48,
12,
13,
15,
16,
50
}
}
}
}
}
},
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 { 13, 10, 2 }
},
{
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 23
},
{
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 14
},
{
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 12
},
{
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
91200000000000000000001E0010080000083CF18007020802C006000800019018020000000000
00000081480000131016008004274000073600970001FA7C0F4000000000000000000000000000
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 "(2S,3S,4S,5R,6R)-6-[(2S,3R,5S,6R)-3-acetamido-2-[(2S,3S,4R
,5R,6R)-6-[(2R,3R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)tetrahydro
pyran-4-yl]oxy-2-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-5-hydroxy-6-(h
ydroxymethyl)tetrahydropyran-4-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carbo
xylic acid"
},
{
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 "(2S,3S,4S,5R,6R)-6-[[(2S,3R,5S,6R)-3-acetamido-2-[[(2S,3S,
4R,5R,6R)-6-[[(2R,3R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)-4-oxan
yl]oxy]-2-carboxy-4,5-dihydroxy-3-oxanyl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-ox
anyl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3S,4S,5R,6R)-6-[(2<
I>S,3R,5S,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2R,3R,5S,6R)-3-ace
tamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxa
n-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-ca
rboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3S,4S,5R,6R)-6-[(2S,3R,5S,6R)-3-acetamido-2-[(2S,3S,4R
,5R,6R)-6-[(2R,3R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]
oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]
oxy-3,4,5-trihydroxyoxane-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3S,4S,5R,6R)-6-[(2S,3R,5S,6R)-3-acetamido-2-[(2S,3S,4R
,5R,6R)-6-[(2R,3S,5R,6R)-5-acetamido-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4
-yl]oxy-2-carboxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-oxidanyl-
oxan-4-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3S,4S,5R,6R)-6-[(2S,3R,5S,6R)-3-acetamido-2-[(2S,3S,4R
,5R,6R)-6-[(2R,3R,5S,6R)-3-acetamido-2,5-dihydroxy-6-methylol-tetrahydropyran-
4-yl]oxy-2-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-5-hydroxy-6-methylol
-tetrahydropyran-4-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C28H44N2O23/c1-5(33)29-9-18(11(35)7(3-31)47-25(9)
46)49-28-17(41)15(39)20(22(53-28)24(44)45)51-26-10(30-6(2)34)19(12(36)8(4-32)4
8-26)50-27-16(40)13(37)14(38)21(52-27)23(42)43/h7-22,25-28,31-32,35-41,46H,3-4
H2,1-2H3,(H,29,33)(H,30,34)(H,42,43)(H,44,45)/t7-,8-,9-,10-,11-,12-,13+,14+,15
-,16-,17-,18?,19?,20+,21+,22+,25-,26+,27-,28-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "KIUKXJAPPMFGSW-MNSSHETKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -74, 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 "776.23348565"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C28H44N2O23"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "776.6"
},
{
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)CO)O)OC2C(C(C(C(O2)C(=O)O)OC3C(C(C(C(O
3)CO)O)OC4C(C(C(C(O4)C(=O)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](O[C@@H]([C@H](C1O[C@H]2[C@@H]([C@H]([C
@@H]([C@H](O2)C(=O)O)O[C@H]3[C@@H](C([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H](
[C@@H]([C@H](O4)C(=O)O)O)O)O)NC(=O)C)O)O)O)CO)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 { 4, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "776.23348565"
}
},
count {
heavy-atom 53,
atom-chiral 20,
atom-chiral-def 18,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}