PC-Compounds ::= {
{
id {
id cid 441426
},
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
},
element {
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,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
22
},
aid2 {
11,
13,
13,
20,
18,
19,
12,
38,
14,
39,
15,
40,
16,
41,
17,
42,
19,
43,
21,
44,
12,
19,
23,
15,
24,
14,
25,
16,
26,
18,
27,
17,
28,
20,
29,
21,
30,
31,
22,
32,
33,
34,
35,
36,
37
},
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
}
},
stereo {
tetrahedral {
center 11,
above 1,
top 19,
bottom 12,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 4,
top 15,
bottom 11,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 14,
bottom 2,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 5,
top 13,
bottom 16,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 6,
top 12,
bottom 18,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 7,
top 14,
bottom 17,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 8,
top 20,
bottom 16,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 3,
top 15,
bottom 21,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 3,
top 9,
bottom 11,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 2,
top 22,
bottom 17,
below 32,
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
},
conformers {
{
x {
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 25369, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 3403, 10, -3 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 25369, 10, -4 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 68671, 10, -4 },
{ 827, 10, -2 },
{ 3403, 10, -3 },
{ 9136, 10, -3 },
{ 85991, 10, -4 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 71962, 10, -4 },
{ 19264, 10, -4 },
{ 23249, 10, -4 },
{ 83531, 10, -4 },
{ 77331, 10, -4 },
{ 71131, 10, -4 },
{ 3732, 10, -3 },
{ 827, 10, -2 },
{ 2, 10, 0 },
{ 100021, 10, -4 },
{ 94651, 10, -4 },
{ 6001, 10, -3 },
{ 2, 10, 0 }
},
y {
{ -1, 10, 0 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 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 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ -112, 10, -2 },
{ -131, 10, -2 },
{ -112, 10, -2 },
{ -131, 10, -2 },
{ -112, 10, -2 },
{ -19, 10, -2 },
{ 112, 10, -2 },
{ 112, 10, -2 },
{ 112, 10, -2 },
{ 131, 10, -2 },
{ 11077, 10, -4 },
{ 4174, 10, -4 },
{ 2, 10, 0 },
{ 262, 10, -2 },
{ 2, 10, 0 },
{ -231, 10, -2 },
{ -231, 10, -2 },
{ -69, 10, -2 },
{ -69, 10, -2 },
{ 162, 10, -2 },
{ 162, 10, -2 },
{ 231, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
11,
12,
13,
14,
15,
16,
17,
18,
19,
20
},
aid2 {
1,
4,
1,
5,
6,
7,
8,
21,
9,
22
}
}
}
}
}
},
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 { 368, 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 10
},
{
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 3
},
{
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 '00000371E0703C000000000000000000000000000000000000002448
00000000000000000000001A00000800000814B080030208000006000000000000000000000000
00000000000000111002000000224000050000070001C0600C0000000000000000000000000000
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,4R,5R,6S)-2-methyl-6-[(2R,3R,4S,5S,6R)-2,4,5-trihyd
roxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol"
},
{
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 "(2S,3R,4R,5R,6S)-2-methyl-6-[[(2R,3R,4S,5S,6R)-2,4,5-trihy
droxy-6-(hydroxymethyl)-3-oxanyl]oxy]oxane-3,4,5-triol"
},
{
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,4R,5R,6S)-2-meth
yl-6-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(
hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol"
},
{
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,4R,5R,6S)-2-methyl-6-[(2R,3R,4S,5S,6R)-2,4,5-trihyd
roxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol"
},
{
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,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2,4
,5-tris(oxidanyl)oxan-3-yl]oxy-6-methyl-oxane-3,4,5-triol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3R,4R,5R,6S)-2-methyl-6-[(2R,3R,4S,5S,6R)-2,4,5-trihyd
roxy-6-methylol-tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C12H22O10/c1-3-5(14)7(16)9(18)12(20-3)22-10-8(17)
6(15)4(2-13)21-11(10)19/h3-19H,2H2,1H3/t3-,4+,5-,6+,7+,8-,9+,10+,11+,12-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "VSRVRBXGIRFARR-OUEGHFHCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -37, 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 "326.12129689"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C12H22O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "326.30"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1C(C(C(C(O1)OC2C(C(C(OC2O)CO)O)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]2[C@H]([C@@H]([
C@H](O[C@H]2O)CO)O)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 { 169, 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 "326.12129689"
}
},
count {
heavy-atom 22,
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
}
}
}