PC-Compounds ::= {
{
id {
id cid 5460935
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23
},
aid2 {
15,
16,
16,
17,
12,
34,
14,
35,
13,
36,
18,
39,
19,
42,
20,
43,
21,
22,
44,
23,
45,
13,
14,
24,
15,
25,
16,
26,
18,
27,
28,
19,
21,
29,
30,
31,
20,
32,
22,
33,
23,
37,
38,
40,
41
},
order {
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
}
},
stereo {
tetrahedral {
center 12,
above 3,
top 13,
bottom 14,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 5,
top 12,
bottom 15,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 4,
top 16,
bottom 12,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 13,
bottom 18,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 14,
bottom 2,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 19,
bottom 21,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 7,
top 17,
bottom 20,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 8,
top 19,
bottom 22,
below 33,
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
},
conformers {
{
x {
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 54641, 10, -4 },
{ 19264, 10, -4 },
{ 23249, 10, -4 },
{ 68671, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 6001, 10, -3 },
{ 2, 10, 0 },
{ 79451, 10, -4 },
{ 83437, 10, -4 },
{ 2, 10, 0 },
{ 57456, 10, -4 },
{ 53471, 10, -4 },
{ 827, 10, -2 },
{ 6001, 10, -3 },
{ 827, 10, -2 },
{ 4269, 10, -3 }
},
y {
{ -5, 10, -1 },
{ -5, 10, -1 },
{ -35, 10, -1 },
{ -25, 10, -1 },
{ -25, 10, -1 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ 25, 10, -1 },
{ 5, 10, -1 },
{ 35, 10, -1 },
{ 25, 10, -1 },
{ -25, 10, -1 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ 1, 10, 0 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ -281, 10, -2 },
{ -262, 10, -2 },
{ -262, 10, -2 },
{ -38, 10, -2 },
{ -38, 10, -2 },
{ 19, 10, -2 },
{ -3923, 10, -4 },
{ -10826, 10, -4 },
{ 38, 10, -2 },
{ 169, 10, -2 },
{ -381, 10, -2 },
{ -312, 10, -2 },
{ -219, 10, -2 },
{ 19174, 10, -4 },
{ 26077, 10, -4 },
{ 81, 10, -2 },
{ 18923, 10, -4 },
{ 25826, 10, -4 },
{ 81, 10, -2 },
{ 312, 10, -2 },
{ 381, 10, -2 },
{ 312, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
12,
13,
14,
15,
16,
17,
19,
20
},
aid2 {
3,
5,
4,
18,
2,
2,
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 378, 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 8
},
{
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 '00000371E0703C000000000000000000000000000000000000002400
00000000000000000000001A00000800000814B080030008000006000800801000020000000000
00000001400000111016000004224000052000070001CA640C0000000000000000000000000000
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 "(3S,4R,5R)-1,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-
trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexan-2-one"
},
{
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 "(3S,4R,5R)-1,4,5,6-tetrahydroxy-3-[[(2R,3R,4S,5S,6R)-3,4,5
-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-hexanone"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S,4R,5R)-1,4,5,6-tetrahydroxy-3-[(2
R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxym
ethyl)oxan-2-yl]oxyhexan-2-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S,4R,5R)-1,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-
trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S,4R,5R)-3-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tri
s(oxidanyl)oxan-2-yl]oxy-1,4,5,6-tetrakis(oxidanyl)hexan-2-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S,4R,5R)-1,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-
trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-hexan-2-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(2
1)9(20)8(19)6(3-15)22-12/h4,6-16,18-21H,1-3H2/t4-,6-,7-,8-,9+,10-,11-,12-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "RULSWEULPANCDV-PIXUTMIVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -48, 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 "342.11621151"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C12H22O11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "342.30"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C(C1C(C(C(C(O1)OC(C(C(CO)O)O)C(=O)CO)O)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]([C@@H]([C@@H]
(CO)O)O)C(=O)CO)O)O)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 { 197, 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 "342.11621151"
}
},
count {
heavy-atom 23,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}