PC-Compounds ::= {
{
id {
id cid 71298077
},
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
},
element {
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,
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,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
26
},
aid2 {
13,
15,
15,
17,
19,
21,
14,
40,
16,
43,
18,
44,
21,
45,
22,
46,
23,
47,
24,
48,
25,
20,
25,
39,
14,
19,
27,
20,
28,
16,
29,
18,
30,
18,
22,
31,
32,
23,
33,
21,
34,
35,
24,
36,
37,
38,
41,
42,
26,
49,
50,
51
},
order {
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
}
},
stereo {
tetrahedral {
center 13,
above 1,
top 14,
bottom 19,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 4,
top 13,
bottom 20,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 16,
bottom 2,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 5,
top 15,
bottom 18,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 22,
bottom 18,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 6,
top 17,
bottom 16,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 3,
top 13,
bottom 23,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 12,
top 21,
bottom 14,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 3,
top 7,
bottom 20,
below 35,
parity any,
type tetrahedral
},
tetrahedral {
center 22,
above 8,
top 17,
bottom 24,
below 36,
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
},
conformers {
{
x {
{ 63733, 10, -4 },
{ 54028, 10, -4 },
{ 81054, 10, -4 },
{ 81054, 10, -4 },
{ 43858, 10, -4 },
{ 29301, 10, -4 },
{ 98374, 10, -4 },
{ 46056, 10, -4 },
{ 63733, 10, -4 },
{ 26166, 10, -4 },
{ 107034, 10, -4 },
{ 98374, 10, -4 },
{ 72393, 10, -4 },
{ 81054, 10, -4 },
{ 55073, 10, -4 },
{ 45937, 10, -4 },
{ 44246, 10, -4 },
{ 39246, 10, -4 },
{ 72393, 10, -4 },
{ 89714, 10, -4 },
{ 89714, 10, -4 },
{ 40179, 10, -4 },
{ 63733, 10, -4 },
{ 30233, 10, -4 },
{ 107034, 10, -4 },
{ 115695, 10, -4 },
{ 72393, 10, -4 },
{ 86423, 10, -4 },
{ 54748, 10, -4 },
{ 50756, 10, -4 },
{ 49595, 10, -4 },
{ 37024, 10, -4 },
{ 72393, 10, -4 },
{ 95083, 10, -4 },
{ 89714, 10, -4 },
{ 46345, 10, -4 },
{ 57627, 10, -4 },
{ 61612, 10, -4 },
{ 98374, 10, -4 },
{ 75684, 10, -4 },
{ 24218, 10, -4 },
{ 30666, 10, -4 },
{ 37962, 10, -4 },
{ 26779, 10, -4 },
{ 98374, 10, -4 },
{ 43535, 10, -4 },
{ 58364, 10, -4 },
{ 2, 10, 0 },
{ 112595, 10, -4 },
{ 121064, 10, -4 },
{ 118795, 10, -4 }
},
y {
{ -13407, 10, -4 },
{ 1538, 10, -4 },
{ 6593, 10, -4 },
{ -23407, 10, -4 },
{ -22256, 10, -4 },
{ -6088, 10, -4 },
{ 6593, 10, -4 },
{ 20843, 10, -4 },
{ 16593, 10, -4 },
{ 22934, 10, -4 },
{ 1593, 10, -4 },
{ -13407, 10, -4 },
{ -8407, 10, -4 },
{ -13407, 10, -4 },
{ -8407, 10, -4 },
{ -12474, 10, -4 },
{ 3617, 10, -4 },
{ -5043, 10, -4 },
{ 1593, 10, -4 },
{ -8407, 10, -4 },
{ 1593, 10, -4 },
{ 12753, 10, -4 },
{ 6593, 10, -4 },
{ 13798, 10, -4 },
{ -8407, 10, -4 },
{ -13407, 10, -4 },
{ -14607, 10, -4 },
{ -16507, 10, -4 },
{ -14599, 10, -4 },
{ -16376, 10, -4 },
{ 10223, 10, -4 },
{ -10831, 10, -4 },
{ 7793, 10, -4 },
{ -5307, 10, -4 },
{ 7793, 10, -4 },
{ 12105, 10, -4 },
{ 767, 10, -3 },
{ 767, 10, -4 },
{ -19607, 10, -4 },
{ -26507, 10, -4 },
{ 12298, 10, -4 },
{ 7613, 10, -4 },
{ -24172, 10, -4 },
{ -11752, 10, -4 },
{ 12793, 10, -4 },
{ 26507, 10, -4 },
{ 19693, 10, -4 },
{ 23582, 10, -4 },
{ -18776, 10, -4 },
{ -16507, 10, -4 },
{ -8038, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wavy,
wedge-up
},
aid1 {
13,
14,
15,
16,
17,
18,
19,
20,
21,
22
},
aid2 {
1,
4,
1,
5,
31,
6,
23,
12,
7,
8
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 48, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 11
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 8
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 6
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371E0723C000000000000000000000000000001200000002400
00000000000000000000001E0010080000083CF18007020802C006000800011010000000000000
00000080080000131002008000274000071600970001F0700F0000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyeth
yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)tetr
ahydropyran-3-yl]acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(3R,4R,5S,6R)-5-[[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyet
hyl]-3,4-dihydroxy-2-oxolanyl]oxy]-2,4-dihydroxy-6-(hydroxymethyl)-3-oxanyl]ac
etamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(3R,4R,5S,6R)-5-[(2<
I>S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-
dihydroxyoxolan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyeth
yl]-3,4-dihydroxyoxolan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acet
amide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S)-5-[(1R)-1,2-bis(oxidanyl
)ethyl]-3,4-bis(oxidanyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-2,4-bis(oxidanyl)ox
an-3-yl]ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyeth
yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]oxy-2,4-dihydroxy-6-methylol-tetrahydro
pyran-3-yl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C14H25NO11/c1-4(18)15-7-8(20)12(6(3-17)24-13(7)23
)26-14-10(22)9(21)11(25-14)5(19)2-16/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5
-,6-,7-,8-,9-,10-,11+,12-,13?,14+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XDJSTHFKZUCWKK-NHXXARJZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -47, 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 "383.14276061"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H25NO11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "383.35"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(O2)C(CO)O)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@
H]([C@@H](O2)[C@@H](CO)O)O)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 198, 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 "383.14276061"
}
},
count {
heavy-atom 26,
atom-chiral 10,
atom-chiral-def 9,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}