PC-Compounds ::= {
{
id {
id cid 70680345
},
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
},
element {
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,
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,
11,
12,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
28,
29,
30,
31,
31,
31,
33,
33,
33,
34,
34,
34
},
aid2 {
17,
19,
19,
23,
22,
25,
18,
28,
20,
51,
21,
52,
25,
54,
26,
55,
27,
56,
29,
30,
32,
66,
32,
16,
29,
45,
24,
30,
50,
18,
19,
35,
20,
22,
36,
21,
37,
38,
24,
39,
23,
40,
26,
41,
27,
42,
25,
43,
44,
46,
47,
48,
49,
31,
32,
53,
33,
34,
57,
58,
59,
60,
61,
62,
63,
64,
65
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
single
}
},
stereo {
tetrahedral {
center 16,
above 14,
top 19,
bottom 18,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 1,
top 20,
bottom 22,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 4,
top 21,
bottom 16,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 1,
top 16,
bottom 2,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 5,
top 17,
bottom 24,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 6,
top 18,
bottom 23,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 3,
top 17,
bottom 26,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 2,
top 21,
bottom 27,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 15,
top 25,
bottom 20,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 3,
top 7,
bottom 24,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 4,
top 31,
bottom 32,
below 53,
parity any,
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
},
conformers {
{
x {
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 5672, 10, -3 },
{ 6538, 10, -3 },
{ 48059, 10, -4 },
{ 5135, 10, -3 },
{ 7404, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 6538, 10, -3 },
{ 6538, 10, -3 },
{ 38705, 10, -4 },
{ 46675, 10, -4 },
{ 19264, 10, -4 },
{ 23249, 10, -4 },
{ 827, 10, -2 },
{ 827, 10, -2 },
{ 2, 10, 0 },
{ 3403, 10, -3 },
{ 54641, 10, -4 },
{ 3403, 10, -3 },
{ 2, 10, 0 },
{ 28469, 10, -4 },
{ 2, 10, 0 },
{ 22269, 10, -4 },
{ 65571, 10, -4 },
{ 7404, 10, -3 },
{ 71771, 10, -4 },
{ 89091, 10, -4 },
{ 9136, 10, -3 },
{ 82891, 10, -4 },
{ 25369, 10, -4 }
},
y {
{ 56, 10, -2 },
{ 56, 10, -2 },
{ 306, 10, -2 },
{ -244, 10, -2 },
{ 156, 10, -2 },
{ -144, 10, -2 },
{ 456, 10, -2 },
{ 206, 10, -2 },
{ 156, 10, -2 },
{ -294, 10, -2 },
{ 506, 10, -2 },
{ -444, 10, -2 },
{ -444, 10, -2 },
{ -144, 10, -2 },
{ 356, 10, -2 },
{ -94, 10, -2 },
{ 156, 10, -2 },
{ -144, 10, -2 },
{ 6, 10, -2 },
{ 206, 10, -2 },
{ -94, 10, -2 },
{ 206, 10, -2 },
{ 6, 10, -2 },
{ 306, 10, -2 },
{ 356, 10, -2 },
{ 156, 10, -2 },
{ 56, 10, -2 },
{ -294, 10, -2 },
{ -244, 10, -2 },
{ 456, 10, -2 },
{ -244, 10, -2 },
{ -394, 10, -2 },
{ -294, 10, -2 },
{ 506, 10, -2 },
{ -63, 10, -2 },
{ 125, 10, -2 },
{ -175, 10, -2 },
{ 68, 10, -2 },
{ 237, 10, -2 },
{ -63, 10, -2 },
{ 237, 10, -2 },
{ 68, 10, -2 },
{ 368, 10, -2 },
{ 387, 10, -2 },
{ -113, 10, -2 },
{ 1085, 10, -3 },
{ 1085, 10, -3 },
{ 6677, 10, -4 },
{ -226, 10, -4 },
{ 325, 10, -2 },
{ 187, 10, -2 },
{ -113, 10, -2 },
{ -232, 10, -2 },
{ 487, 10, -2 },
{ 268, 10, -2 },
{ 187, 10, -2 },
{ -19031, 10, -4 },
{ -213, 10, -2 },
{ -29769, 10, -4 },
{ -34769, 10, -4 },
{ -325, 10, -2 },
{ -24031, 10, -4 },
{ 45231, 10, -4 },
{ 537, 10, -2 },
{ 55969, 10, -4 },
{ -506, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wavy
},
aid1 {
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
28
},
aid2 {
14,
1,
4,
1,
5,
6,
26,
27,
15,
7,
31
}
}
}
}
}
},
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 { 724, 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 13
},
{
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 8
},
{
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 '00000371F07B3C000000000000000000000000000000000000002448
00000000000000000000001E0010080000083CF18007020802C006000800019018020000000000
00000081480000131002008004274000071600970001F0700F0000000000000000000000000000
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 "2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3S,4R,5R,6R)-5-acet
amido-4,6-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-5-hydroxy-6-(hyd
roxymethyl)tetrahydropyran-4-yl]oxypropanoic 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 "2-[[(2S,3R,4R,5S,6R)-3-acetamido-2-[[(2R,3S,4R,5R,6R)-5-ac
etamido-4,6-dihydroxy-2-(hydroxymethyl)-3-oxanyl]oxy]-5-hydroxy-6-(hydroxymeth
yl)-4-oxanyl]oxy]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(2S,3R,4R,5S,6R)-3-a
cetamido-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,
6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-y
l]oxypropanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3S,4R,5R,6R)-5-acet
amido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)
oxan-4-yl]oxypropanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3S,4R,5R,6R)-5-acet
amido-2-(hydroxymethyl)-4,6-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-oxi
danyl-oxan-4-yl]oxypropanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3S,4R,5R,6R)-5-acet
amido-4,6-dihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-5-hydroxy-6-methylol-t
etrahydropyran-4-yl]oxypropionic 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/C19H32N2O13/c1-6(17(28)29)31-16-12(21-8(3)25)19(3
3-9(4-22)13(16)26)34-15-10(5-23)32-18(30)11(14(15)27)20-7(2)24/h6,9-16,18-19,2
2-23,26-27,30H,4-5H2,1-3H3,(H,20,24)(H,21,25)(H,28,29)/t6?,9-,10-,11-,12-,13-,
14-,15-,16-,18-,19+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "SJKBAJLKHOPUHW-NHFRPMDVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -42, 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 "496.19043908"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H32N2O13"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "496.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C(=O)O)OC1C(C(OC(C1O)CO)OC2C(OC(C(C2O)NC(=O)C)O)CO)NC(=
O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C(=O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O[C@@H]2
[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)O)CO)NC(=O)C"
},
{
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 { 234, 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 "496.19043908"
}
},
count {
heavy-atom 34,
atom-chiral 11,
atom-chiral-def 10,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}