PC-Compounds ::= {
{
id {
id cid 62698
},
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,
o,
o,
o,
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,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
33,
33,
34,
34
},
aid2 {
20,
21,
17,
23,
21,
22,
23,
29,
26,
32,
18,
54,
19,
55,
24,
58,
25,
59,
27,
60,
28,
61,
30,
62,
31,
63,
32,
64,
33,
65,
34,
66,
18,
20,
35,
19,
36,
21,
37,
31,
38,
39,
24,
26,
40,
25,
41,
30,
42,
27,
43,
33,
44,
28,
45,
29,
46,
34,
47,
32,
48,
49,
50,
51,
52,
53,
56,
57
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 2,
top 18,
bottom 20,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 6,
top 17,
bottom 19,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 7,
top 21,
bottom 18,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 1,
top 17,
bottom 31,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 1,
top 3,
bottom 19,
below 39,
parity any,
type tetrahedral
},
tetrahedral {
center 22,
above 3,
top 24,
bottom 26,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 2,
top 4,
bottom 25,
below 41,
parity any,
type tetrahedral
},
tetrahedral {
center 24,
above 8,
top 22,
bottom 30,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 9,
top 23,
bottom 27,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 5,
top 22,
bottom 33,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 10,
top 28,
bottom 25,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 11,
top 27,
bottom 29,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 4,
top 28,
bottom 34,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 12,
top 32,
bottom 24,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 5,
top 30,
bottom 14,
below 51,
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,
66
},
conformers {
{
x {
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 94651, 10, -4 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 94651, 10, -4 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 4269, 10, -3 },
{ 85991, 10, -4 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 85991, 10, -4 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 54641, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 7404, 10, -3 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 85991, 10, -4 },
{ 3403, 10, -3 },
{ 63301, 10, -4 },
{ 3403, 10, -3 },
{ 48059, 10, -4 },
{ 5672, 10, -3 },
{ 85991, 10, -4 },
{ 36584, 10, -4 },
{ 40569, 10, -4 },
{ 71962, 10, -4 },
{ 56025, 10, -4 },
{ 63996, 10, -4 },
{ 6538, 10, -3 },
{ 827, 10, -2 },
{ 56025, 10, -4 },
{ 63996, 10, -4 },
{ 100021, 10, -4 },
{ 2, 10, 0 },
{ 25369, 10, -4 },
{ 48059, 10, -4 },
{ 94651, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 5135, 10, -3 },
{ 7404, 10, -3 }
},
y {
{ 1, 10, 0 },
{ -1, 10, 0 },
{ 1, 10, 0 },
{ -25, 10, -1 },
{ 35, 10, -1 },
{ -2, 10, 0 },
{ -1, 10, 0 },
{ 2, 10, 0 },
{ -2, 10, 0 },
{ -4, 10, 0 },
{ -5, 10, 0 },
{ 4, 10, 0 },
{ 2, 10, 0 },
{ 5, 10, 0 },
{ 25, 10, -1 },
{ -35, 10, -1 },
{ -5, 10, -1 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ 2, 10, 0 },
{ -2, 10, 0 },
{ 25, 10, -1 },
{ -25, 10, -1 },
{ 25, 10, -1 },
{ -35, 10, -1 },
{ -4, 10, 0 },
{ -35, 10, -1 },
{ 35, 10, -1 },
{ 1, 10, 0 },
{ 4, 10, 0 },
{ 2, 10, 0 },
{ -4, 10, 0 },
{ -112, 10, -2 },
{ -131, 10, -2 },
{ -112, 10, -2 },
{ 112, 10, -2 },
{ 19, 10, -2 },
{ 169, 10, -2 },
{ -169, 10, -2 },
{ 188, 10, -2 },
{ -188, 10, -2 },
{ 281, 10, -2 },
{ -412, 10, -2 },
{ -431, 10, -2 },
{ -319, 10, -2 },
{ 412, 10, -2 },
{ 11077, 10, -4 },
{ 4174, 10, -4 },
{ 431, 10, -2 },
{ 1525, 10, -3 },
{ 1525, 10, -3 },
{ -231, 10, -2 },
{ -69, 10, -2 },
{ -4475, 10, -3 },
{ -4475, 10, -3 },
{ 231, 10, -2 },
{ -231, 10, -2 },
{ -462, 10, -2 },
{ -531, 10, -2 },
{ 462, 10, -2 },
{ 231, 10, -2 },
{ 531, 10, -2 },
{ 312, 10, -2 },
{ -381, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wavy,
wedge-down,
wavy,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down
},
aid1 {
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
32
},
aid2 {
2,
6,
7,
31,
3,
3,
2,
8,
9,
33,
10,
11,
34,
12,
14
}
}
}
}
}
},
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 { 641, 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 16
},
{
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 11
},
{
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 7
},
{
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 '00000371F0783E000000000000000000000000000000000000002448
90000000000000000000001A00000800000814B080030008000006000000000000000000000000
00000000000000111002000000224000050000070001C0600C0000000000000000000000000000
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 "(3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymet
hyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-y
l]oxy-tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol"
},
{
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 "(3R,4S,5S,6R)-2-[[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxyme
thyl)-6-[[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)-3-oxanyl]oxy]-3-
oxanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol"
},
{
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 "(3R,4S,5S,6R)-2-[(2R,3<
I>S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3
-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol"
},
{
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 "(3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymet
hyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3
-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol"
},
{
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)-6-[(2R,3S,4R,5R)-2-(hydrox
ymethyl)-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]o
xy-4,5-bis(oxidanyl)oxan-3-yl]oxy-oxane-3,4,5-triol"
},
{
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-[(2R,3S,4R,5R)-4,5-dihydroxy-2-methylol-6-
[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-tetrahy
dropyran-3-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6
(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4
-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16+,17?,18?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FYGDTMLNYKFZSV-MRCIVHHJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -69, 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 "504.16903493"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H32O16"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "504.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O
)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 "C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O[C@@H]2[C@H](OC([C@@H]([
C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)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 "2021.10.14"
},
value fval { 269, 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 "504.16903493"
}
},
count {
heavy-atom 34,
atom-chiral 15,
atom-chiral-def 13,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}