PC-Compounds ::= {
{
id {
id cid 71471303
},
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
},
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,
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
}
},
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,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29
},
aid2 {
13,
15,
15,
20,
18,
22,
16,
45,
17,
46,
19,
47,
22,
26,
21,
48,
23,
51,
24,
52,
25,
14,
25,
42,
17,
18,
30,
15,
16,
31,
32,
19,
33,
21,
34,
23,
35,
20,
36,
24,
37,
22,
38,
39,
40,
41,
43,
44,
28,
27,
49,
50,
29,
53,
54,
55,
56,
57,
58,
59,
60
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 1,
top 17,
bottom 18,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 12,
top 15,
bottom 16,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 14,
bottom 2,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 19,
bottom 14,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 5,
top 13,
bottom 21,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 3,
top 13,
bottom 23,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 6,
top 16,
bottom 20,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 2,
top 19,
bottom 24,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 8,
top 22,
bottom 17,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 3,
top 21,
bottom 7,
below 39,
parity counterclockwise,
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
},
conformers {
{
x {
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 25369, 10, -4 },
{ 77331, 10, -4 },
{ 25369, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 3403, 10, -3 },
{ 103312, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 71962, 10, -4 },
{ 68671, 10, -4 },
{ 3403, 10, -3 },
{ 48059, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 53905, 10, -4 },
{ 5789, 10, -3 },
{ 48059, 10, -4 },
{ 48796, 10, -4 },
{ 4481, 10, -3 },
{ 2, 10, 0 },
{ 827, 10, -2 },
{ 2, 10, 0 },
{ 100021, 10, -4 },
{ 92531, 10, -4 },
{ 88546, 10, -4 },
{ 6538, 10, -3 },
{ 3403, 10, -3 },
{ 105432, 10, -4 },
{ 109417, 10, -4 },
{ 2783, 10, -3 },
{ 3403, 10, -3 },
{ 4023, 10, -3 },
{ 109512, 10, -4 },
{ 103312, 10, -4 },
{ 97112, 10, -4 }
},
y {
{ -1, 10, 0 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ -2, 10, 0 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ -5, 10, -1 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ -25, 10, -1 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ -35, 10, -1 },
{ 35, 10, -1 },
{ -19, 10, -2 },
{ -131, 10, -2 },
{ -112, 10, -2 },
{ -112, 10, -2 },
{ -131, 10, -2 },
{ 112, 10, -2 },
{ 112, 10, -2 },
{ 131, 10, -2 },
{ -112, 10, -2 },
{ 112, 10, -2 },
{ 11077, 10, -4 },
{ 4174, 10, -4 },
{ -231, 10, -2 },
{ 18923, 10, -4 },
{ 25826, 10, -4 },
{ -69, 10, -2 },
{ -231, 10, -2 },
{ 69, 10, -2 },
{ -69, 10, -2 },
{ 25826, 10, -4 },
{ 18923, 10, -4 },
{ 231, 10, -2 },
{ 312, 10, -2 },
{ 19174, 10, -4 },
{ 26077, 10, -4 },
{ -35, 10, -1 },
{ -412, 10, -2 },
{ -35, 10, -1 },
{ 35, 10, -1 },
{ 412, 10, -2 },
{ 35, 10, -1 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
13,
14,
15,
16,
17,
18,
19,
20,
21,
22
},
aid2 {
1,
12,
1,
4,
5,
23,
6,
24,
8,
7
}
}
}
}
}
},
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 { 524, 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 11
},
{
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 7
},
{
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 '00000371E07A3C000000000000000000000000000000000000002448
00000000000000000000001E0010080000083CF18007020802C006000800011010000000000000
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)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(h
ydroxymethyl)-6-propoxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethy
l)tetrahydropyran-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)-2-[[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(
hydroxymethyl)-6-propoxy-3-oxanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)-3-oxany
l]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)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hy
droxymethyl)-6-propoxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]a
cetamide"
},
{
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)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(h
ydroxymethyl)-6-propoxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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)-2-[(2R,3S,4R,5R,6S)-
2-(hydroxymethyl)-4,5-bis(oxidanyl)-6-propoxy-oxan-3-yl]oxy-4,5-bis(oxidanyl)o
xan-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)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-me
thylol-6-propoxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-methylol-tetrahydrop
yran-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/C17H31NO11/c1-3-4-26-17-14(25)13(24)15(9(6-20)28-
17)29-16-10(18-7(2)21)12(23)11(22)8(5-19)27-16/h8-17,19-20,22-25H,3-6H2,1-2H3,
(H,18,21)/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "RSCOEESUETYKHV-JXHPCIEESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -33, 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 "425.18971080"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C17H31NO11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "425.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)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 "CCCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([
C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)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 { 187, 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 "425.18971080"
}
},
count {
heavy-atom 29,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}