PC-Compounds ::= {
{
id {
id cid 71471200
},
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
},
element {
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
27,
27,
27,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32
},
aid2 {
14,
16,
16,
22,
19,
23,
17,
48,
21,
28,
18,
49,
23,
27,
20,
50,
24,
53,
25,
54,
26,
28,
15,
26,
45,
17,
19,
33,
16,
18,
34,
35,
21,
36,
20,
37,
24,
38,
22,
39,
23,
40,
25,
41,
42,
43,
44,
46,
47,
30,
29,
51,
52,
31,
32,
55,
56,
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,
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
}
},
stereo {
tetrahedral {
center 14,
above 1,
top 17,
bottom 19,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 13,
top 16,
bottom 18,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 15,
bottom 2,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 4,
top 14,
bottom 21,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 6,
top 20,
bottom 15,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 3,
top 14,
bottom 24,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 8,
top 18,
bottom 22,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 5,
top 23,
bottom 17,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 2,
top 20,
bottom 25,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 3,
top 21,
bottom 7,
below 42,
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,
61,
62,
63,
64,
65
},
conformers {
{
x {
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 94651, 10, -4 },
{ 25369, 10, -4 },
{ 94651, 10, -4 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 103312, 10, -4 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 3403, 10, -3 },
{ 85991, 10, -4 },
{ 4269, 10, -3 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 103312, 10, -4 },
{ 3403, 10, -3 },
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 71962, 10, -4 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 3403, 10, -3 },
{ 85991, 10, -4 },
{ 48059, 10, -4 },
{ 85991, 10, -4 },
{ 53905, 10, -4 },
{ 5789, 10, -3 },
{ 48059, 10, -4 },
{ 48796, 10, -4 },
{ 4481, 10, -3 },
{ 827, 10, -2 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 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 },
{ 108872, 10, -4 },
{ 117341, 10, -4 },
{ 115072, 10, -4 },
{ 109512, 10, -4 },
{ 103312, 10, -4 },
{ 97112, 10, -4 }
},
y {
{ -1, 10, 0 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ -2, 10, 0 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ -2, 10, 0 },
{ 5, 10, -1 },
{ -2, 10, 0 },
{ -5, 10, -1 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ -25, 10, -1 },
{ 2, 10, 0 },
{ -5, 10, -1 },
{ 25, 10, -1 },
{ -35, 10, -1 },
{ -1, 10, 0 },
{ 35, 10, -1 },
{ -19, 10, -2 },
{ -131, 10, -2 },
{ -112, 10, -2 },
{ -131, 10, -2 },
{ -112, 10, -2 },
{ 112, 10, -2 },
{ 112, 10, -2 },
{ -112, 10, -2 },
{ 131, 10, -2 },
{ 112, 10, -2 },
{ 11077, 10, -4 },
{ 4174, 10, -4 },
{ -231, 10, -2 },
{ 18923, 10, -4 },
{ 25826, 10, -4 },
{ -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 },
{ -15369, 10, -4 },
{ -131, 10, -2 },
{ -4631, 10, -4 },
{ 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-down,
wedge-up,
wedge-down
},
aid1 {
14,
15,
16,
17,
18,
19,
20,
21,
22,
23
},
aid2 {
1,
13,
1,
4,
6,
24,
8,
5,
25,
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 { 621, 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 12
},
{
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 6
},
{
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 10
},
{
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 '00000371F07A3C000000000000000000000000000000000000002448
00000000000000000000001E0010080000083CF18007020802C006000800019018000000000000
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 "[(2S,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihy
droxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-
propoxy-tetrahydropyran-3-yl] acetate"
},
{
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 "acetic acid
[(2S,3R,4S,5S,6R)-5-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxyme
thyl)-2-oxanyl]oxy]-4-hydroxy-6-(hydroxymethyl)-2-propoxy-3-oxanyl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2S,3R,4S,5S,6R)-5-[(2
S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-
(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]
acetate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2S,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihy
droxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propoxyoxan
-3-yl] acetate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2S,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydro
xymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-2-propox
y-oxan-3-yl] ethanoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "acetic acid
[(2S,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-methylol-te
trahydropyran-2-yl]oxy-4-hydroxy-6-methylol-2-propoxy-tetrahydropyran-3-yl]
ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C19H33NO12/c1-4-5-28-19-17(29-9(3)24)15(27)16(11(
7-22)31-19)32-18-12(20-8(2)23)14(26)13(25)10(6-21)30-18/h10-19,21-22,25-27H,4-
7H2,1-3H3,(H,20,23)/t10-,11-,12-,13-,14-,15+,16-,17-,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 "YDWOVKCFJZKLJN-CKHPPYSBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -27, 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 "467.20027549"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H33NO12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "467.5"
},
{
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)OC(=O)C"
},
{
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)OC(=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 { 194, 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 "467.20027549"
}
},
count {
heavy-atom 32,
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
}
}
}