PC-Compounds ::= {
{
id {
id cid 71571511
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
23
},
aid2 {
11,
15,
12,
14,
10,
16,
16,
20,
13,
39,
18,
23,
17,
42,
19,
43,
22,
47,
11,
12,
24,
13,
25,
15,
26,
14,
27,
21,
28,
29,
30,
17,
31,
18,
32,
19,
33,
20,
34,
22,
35,
36,
37,
38,
40,
41,
44,
45,
46
},
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,
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 10,
above 3,
top 11,
bottom 12,
below 24,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 13,
bottom 10,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 10,
bottom 15,
below 26,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 5,
top 11,
bottom 14,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 13,
bottom 21,
below 28,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 4,
bottom 17,
below 31,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 7,
top 16,
bottom 18,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 6,
top 19,
bottom 17,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 8,
top 20,
bottom 18,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 4,
top 19,
bottom 22,
below 35,
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
},
conformers {
{
x {
{ 64704, 10, -4 },
{ 86369, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 93873, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 68671, 10, -4 },
{ 74276, 10, -4 },
{ 67204, 10, -4 },
{ 89178, 10, -4 },
{ 93562, 10, -4 },
{ 57633, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 10341, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 62482, 10, -4 },
{ 80286, 10, -4 },
{ 70817, 10, -4 },
{ 95377, 10, -4 },
{ 95375, 10, -4 },
{ 53378, 10, -4 },
{ 53002, 10, -4 },
{ 6001, 10, -3 },
{ 6538, 10, -3 },
{ 5672, 10, -3 },
{ 3732, 10, -3 },
{ 4269, 10, -3 },
{ 102333, 10, -4 },
{ 109516, 10, -4 },
{ 104487, 10, -4 },
{ 100069, 10, -4 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 68671, 10, -4 },
{ 2866, 10, -3 },
{ 3959, 10, -3 },
{ 3732, 10, -3 },
{ 4579, 10, -3 },
{ 2, 10, 0 }
},
y {
{ 37832, 10, -4 },
{ 11888, 10, -4 },
{ -2833, 10, -4 },
{ -2833, 10, -4 },
{ 36652, 10, -4 },
{ -32832, 10, -4 },
{ -22832, 10, -4 },
{ -22832, 10, -4 },
{ -7833, 10, -4 },
{ 7167, 10, -4 },
{ 26431, 10, -4 },
{ 1936, 10, -3 },
{ 27823, 10, -4 },
{ 18835, 10, -4 },
{ 30761, 10, -4 },
{ -7833, 10, -4 },
{ -17832, 10, -4 },
{ -22832, 10, -4 },
{ -17832, 10, -4 },
{ -7833, 10, -4 },
{ 17099, 10, -4 },
{ -2833, 10, -4 },
{ -37832, 10, -4 },
{ 6797, 10, -4 },
{ 32442, 10, -4 },
{ 24399, 10, -4 },
{ 27715, 10, -4 },
{ 12906, 10, -4 },
{ 35271, 10, -4 },
{ 26639, 10, -4 },
{ -1633, 10, -4 },
{ -14732, 10, -4 },
{ -25932, 10, -4 },
{ -14732, 10, -4 },
{ -1633, 10, -4 },
{ 10993, 10, -4 },
{ 16022, 10, -4 },
{ 23204, 10, -4 },
{ 36869, 10, -4 },
{ 1917, 10, -4 },
{ 1917, 10, -4 },
{ -29032, 10, -4 },
{ -19732, 10, -4 },
{ -32463, 10, -4 },
{ -40932, 10, -4 },
{ -43202, 10, -4 },
{ -4733, 10, -4 }
},
style {
annotation {
wavy,
wedge-down,
wavy,
wedge-down,
wavy,
wavy,
wedge-down,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
10,
11,
12,
13,
14,
16,
17,
18,
19,
20
},
aid2 {
3,
25,
15,
5,
21,
3,
7,
6,
8,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 408, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 9
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 4
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 4
},
{
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 "2021.10.14"
},
value binary '00000371E0703C000000000000000000000000000001200000002448
00000480000000000000001A00000800000814B080030208000006000000000000000000000000
00000000000000111002000000224000050000070001C0E02C0000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(4R,5S)-4-hydroxy-3-me
thyl-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-4-methoxy-tetrahydropyran-3,5-diol"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(4R,5S)-4-hydroxy-3-me
thyl-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-4-methoxyoxane-3,5-diol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2R,3S,4S,5R)-2-(hydroxymethyl
)-6-[[(4R,5S)-4-hydroxy-3-methyl-2,6-dioxabicyclo[3.2.1]octan-8-
yl]oxy]-4-methoxyoxane-3,5-diol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(4R,5S)-4-hydroxy-3-me
thyl-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-4-methoxyoxane-3,5-diol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2R,3S,4S,5R)-2-(hydroxymethyl)-4-methoxy-6-[[(4R,5S)-3-me
thyl-4-oxidanyl-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxane-3,5-diol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3R,4S,5S,6R)-2-[[(4R,5S)-4-hydroxy-3-methyl-2,6-dioxabicy
clo[3.2.1]octan-8-yl]oxy]-4-methoxy-6-methylol-tetrahydropyran-3,5-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C14H24O9/c1-5-8(16)13-11(7(21-5)4-20-13)23-14-10(
18)12(19-2)9(17)6(3-15)22-14/h5-18H,3-4H2,1-2H3/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 "2021.10.14"
},
value sval "GYYDPBCUIJTIBM-DYOGSRDZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -22, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "336.14203234"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C14H24O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "336.33"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1C(C2C(C(O1)CO2)OC3C(C(C(C(O3)CO)O)OC)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1[C@H]([C@H]2C(C(O1)CO2)OC3[C@@H]([C@H]([C@H]([C@H](O3)C
O)O)OC)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 "2021.10.14"
},
value fval { 127, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "336.14203234"
}
},
count {
heavy-atom 23,
atom-chiral 10,
atom-chiral-def 6,
atom-chiral-undef 4,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}