PC-Compounds ::= {
{
id {
id cid 439212
},
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,
98
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
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,
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,
15,
16,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
27,
27,
27,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
43,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
50,
51,
51,
51
},
aid2 {
27,
28,
28,
29,
25,
34,
32,
33,
26,
73,
34,
40,
30,
75,
35,
78,
36,
79,
37,
80,
38,
81,
39,
82,
41,
91,
42,
43,
44,
49,
50,
24,
42,
66,
31,
43,
72,
33,
44,
74,
48,
50,
93,
49,
94,
95,
26,
28,
52,
26,
29,
53,
54,
30,
32,
55,
56,
36,
57,
31,
58,
33,
59,
39,
60,
61,
35,
62,
37,
63,
64,
65,
38,
67,
40,
68,
69,
70,
41,
71,
76,
77,
45,
47,
46,
83,
84,
85,
48,
86,
87,
88,
89,
90,
49,
92,
51,
96,
97,
98
},
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,
double,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 24,
above 19,
top 28,
bottom 26,
below 52,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 3,
top 26,
bottom 29,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 5,
top 25,
bottom 24,
below 54,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 1,
top 30,
bottom 32,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 1,
top 24,
bottom 2,
below 56,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 2,
top 25,
bottom 36,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 7,
top 27,
bottom 31,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 20,
top 33,
bottom 30,
below 59,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 4,
top 27,
bottom 39,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 4,
top 21,
bottom 31,
below 61,
parity any,
type tetrahedral
},
tetrahedral {
center 34,
above 3,
top 35,
bottom 6,
below 62,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 8,
top 37,
bottom 34,
below 63,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 10,
top 38,
bottom 35,
below 67,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 11,
top 37,
bottom 40,
below 68,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 6,
top 38,
bottom 41,
below 71,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 22,
top 46,
bottom 49,
below 92,
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,
98
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 94651, 10, -4 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 111972, 10, -4 },
{ 120632, 10, -4 },
{ 129292, 10, -4 },
{ 5135, 10, -3 },
{ 85991, 10, -4 },
{ 103312, 10, -4 },
{ 137953, 10, -4 },
{ 137953, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 85991, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 111972, 10, -4 },
{ 4269, 10, -3 },
{ 120632, 10, -4 },
{ 77331, 10, -4 },
{ 129292, 10, -4 },
{ 129292, 10, -4 },
{ 137953, 10, -4 },
{ 146613, 10, -4 },
{ 6001, 10, -3 },
{ 7404, 10, -3 },
{ 6001, 10, -3 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 827, 10, -2 },
{ 77331, 10, -4 },
{ 9136, 10, -3 },
{ 9136, 10, -3 },
{ 94651, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 82006, 10, -4 },
{ 89976, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 4269, 10, -3 },
{ 79885, 10, -4 },
{ 83871, 10, -4 },
{ 4269, 10, -3 },
{ 9136, 10, -3 },
{ 45981, 10, -4 },
{ 103312, 10, -4 },
{ 63301, 10, -4 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 7404, 10, -3 },
{ 100021, 10, -4 },
{ 5672, 10, -3 },
{ 3403, 10, -3 },
{ 100021, 10, -4 },
{ 4579, 10, -3 },
{ 3732, 10, -3 },
{ 3959, 10, -3 },
{ 124617, 10, -4 },
{ 116647, 10, -4 },
{ 83531, 10, -4 },
{ 77331, 10, -4 },
{ 71131, 10, -4 },
{ 2, 10, 0 },
{ 134662, 10, -4 },
{ 143322, 10, -4 },
{ 137953, 10, -4 },
{ 143322, 10, -4 },
{ 149713, 10, -4 },
{ 151982, 10, -4 },
{ 143513, 10, -4 }
},
y {
{ 1405, 10, -3 },
{ -95, 10, -3 },
{ -2595, 10, -3 },
{ 1905, 10, -3 },
{ -1595, 10, -3 },
{ -2595, 10, -3 },
{ 3405, 10, -3 },
{ -4595, 10, -3 },
{ -1095, 10, -3 },
{ -5595, 10, -3 },
{ -4595, 10, -3 },
{ -95, 10, -3 },
{ -3095, 10, -3 },
{ 1905, 10, -3 },
{ 4405, 10, -3 },
{ 1905, 10, -3 },
{ 1405, 10, -3 },
{ 4905, 10, -3 },
{ 405, 10, -3 },
{ 4405, 10, -3 },
{ 3405, 10, -3 },
{ 3405, 10, -3 },
{ 1405, 10, -3 },
{ -95, 10, -3 },
{ -1595, 10, -3 },
{ -1095, 10, -3 },
{ 1905, 10, -3 },
{ 405, 10, -3 },
{ -1095, 10, -3 },
{ 2905, 10, -3 },
{ 3405, 10, -3 },
{ 1405, 10, -3 },
{ 2905, 10, -3 },
{ -3095, 10, -3 },
{ -4095, 10, -3 },
{ -1595, 10, -3 },
{ -4595, 10, -3 },
{ -4095, 10, -3 },
{ 405, 10, -3 },
{ -3095, 10, -3 },
{ -2595, 10, -3 },
{ 1405, 10, -3 },
{ 4905, 10, -3 },
{ 2905, 10, -3 },
{ 1905, 10, -3 },
{ 3405, 10, -3 },
{ 5905, 10, -3 },
{ 2905, 10, -3 },
{ 1905, 10, -3 },
{ 4405, 10, -3 },
{ 4905, 10, -3 },
{ 525, 10, -3 },
{ -1905, 10, -3 },
{ -1715, 10, -3 },
{ 2215, 10, -3 },
{ 715, 10, -3 },
{ -785, 10, -3 },
{ 3525, 10, -3 },
{ 3715, 10, -3 },
{ 1095, 10, -3 },
{ 3525, 10, -3 },
{ -2475, 10, -3 },
{ -4715, 10, -3 },
{ -207, 10, -2 },
{ -207, 10, -2 },
{ 95, 10, -3 },
{ -4905, 10, -3 },
{ -4715, 10, -3 },
{ 5127, 10, -4 },
{ -1776, 10, -4 },
{ -2475, 10, -3 },
{ 4715, 10, -3 },
{ -1285, 10, -3 },
{ 4025, 10, -3 },
{ 3095, 10, -3 },
{ -212, 10, -2 },
{ -212, 10, -2 },
{ -4285, 10, -3 },
{ -1405, 10, -3 },
{ -5905, 10, -3 },
{ -5215, 10, -3 },
{ 215, 10, -3 },
{ 24419, 10, -4 },
{ 2215, 10, -3 },
{ 13681, 10, -4 },
{ 388, 10, -2 },
{ 388, 10, -2 },
{ 5905, 10, -3 },
{ 6525, 10, -3 },
{ 5905, 10, -3 },
{ -2785, 10, -3 },
{ 2595, 10, -3 },
{ 3095, 10, -3 },
{ 785, 10, -3 },
{ 1715, 10, -3 },
{ 43681, 10, -4 },
{ 5215, 10, -3 },
{ 54419, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wavy,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
37,
38,
40,
48
},
aid2 {
19,
3,
5,
1,
1,
36,
7,
20,
39,
21,
3,
8,
10,
11,
41,
22
}
}
}
}
}
},
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 { 123, 10, 1 }
},
{
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 18
},
{
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 13
},
{
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 14
},
{
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 '00000371F07BBE000000000000000000000000000000000000002448
90000000000000000000001E0010080000083CF18007020802C006000800011010000000000000
0000008188000113501A00C0203F4000071600970001F5700F0000000000000000000000000000
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)-2-acetamido-N
'-[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydr
oxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyr
an-2-yl]oxy-tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)tetrahydropyra
n-2-yl]butanediamide"
},
{
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)-2-acetamido-N
'-[(3R,4R,5S,6R)-3-acetamido-5-[[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hyd
roxymethyl)-5-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]o
xy]-2-oxanyl]oxy]-4-hydroxy-6-(hydroxymethyl)-2-oxanyl]butanediamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-acetamido-N'-[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4
S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyo
xan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]butanediamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-acetamido-N
'-[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydr
oxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy
oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]butanediamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-acetamido-N
'-[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)
-5-[(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-oxi
danyl-oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-oxan-2-yl]butanediamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-acetamido-N
'-[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-methy
lol-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-t
etrahydropyran-2-yl]oxy-4-hydroxy-6-methylol-tetrahydropyran-2-yl]succinamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C28H47N5O18/c1-8(37)30-11(25(29)46)4-15(40)33-26-
16(31-9(2)38)19(42)23(13(6-35)47-26)50-27-17(32-10(3)39)20(43)24(14(7-36)49-27
)51-28-22(45)21(44)18(41)12(5-34)48-28/h11-14,16-24,26-28,34-36,41-45H,4-7H2,1
-3H3,(H2,29,46)(H,30,37)(H,31,38)(H,32,39)(H,33,40)/t11-,12+,13+,14+,16+,17+,1
8+,19+,20+,21-,22-,23+,24+,26?,27-,28-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "LUNCCTMWZWBSKQ-QHFAZAOBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -87, 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 "741.29160967"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C28H47N5O18"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "741.7"
},
{
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(OC1NC(=O)CC(C(=O)N)NC(=O)C)CO)OC2C(C(C(C(O2
)CO)OC3C(C(C(C(O3)CO)O)O)O)O)NC(=O)C)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](OC([
C@@H]([C@H]2O)NC(=O)C)NC(=O)C[C@@H](C(=O)N)NC(=O)C)CO)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 { 368, 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 "741.29160967"
}
},
count {
heavy-atom 51,
atom-chiral 16,
atom-chiral-def 15,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}