PC-Compounds ::= {
{
id {
id cid 53477771
},
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
},
element {
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,
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,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25
},
aid2 {
12,
14,
14,
19,
16,
21,
18,
24,
13,
40,
15,
41,
17,
42,
20,
43,
21,
25,
22,
47,
23,
48,
13,
16,
26,
20,
27,
15,
28,
17,
29,
22,
30,
18,
31,
19,
32,
23,
33,
21,
34,
35,
36,
37,
38,
39,
44,
45,
46,
49,
50,
51
},
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
}
},
stereo {
tetrahedral {
center 12,
above 1,
top 13,
bottom 16,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 5,
top 12,
bottom 20,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 2,
bottom 15,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 6,
top 14,
bottom 17,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 12,
bottom 22,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 7,
top 18,
bottom 15,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 4,
top 17,
bottom 19,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 18,
bottom 23,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 8,
top 21,
bottom 13,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 3,
top 20,
bottom 9,
below 35,
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
},
conformers {
{
x {
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 25369, 10, -4 },
{ 77331, 10, -4 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 94651, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 68671, 10, -4 },
{ 2866, 10, -3 },
{ 3403, 10, -3 },
{ 48059, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 53905, 10, -4 },
{ 5789, 10, -3 },
{ 40569, 10, -4 },
{ 36584, 10, -4 },
{ 827, 10, -2 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 100021, 10, -4 },
{ 31569, 10, -4 },
{ 25369, 10, -4 },
{ 19169, 10, -4 },
{ 6538, 10, -3 },
{ 5135, 10, -3 },
{ 100851, 10, -4 },
{ 94651, 10, -4 },
{ 88451, 10, -4 }
},
y {
{ -1405, 10, -3 },
{ 95, 10, -3 },
{ 595, 10, -3 },
{ 595, 10, -3 },
{ -2405, 10, -3 },
{ -2405, 10, -3 },
{ -1405, 10, -3 },
{ -1405, 10, -3 },
{ 595, 10, -3 },
{ 1595, 10, -3 },
{ 2095, 10, -3 },
{ -905, 10, -3 },
{ -1405, 10, -3 },
{ -905, 10, -3 },
{ -1405, 10, -3 },
{ 95, 10, -3 },
{ -905, 10, -3 },
{ 95, 10, -3 },
{ 595, 10, -3 },
{ -905, 10, -3 },
{ 95, 10, -3 },
{ 595, 10, -3 },
{ 1595, 10, -3 },
{ 1595, 10, -3 },
{ 1595, 10, -3 },
{ -595, 10, -3 },
{ -1715, 10, -3 },
{ -1525, 10, -3 },
{ -1715, 10, -3 },
{ 715, 10, -3 },
{ -595, 10, -3 },
{ 715, 10, -3 },
{ 905, 10, -3 },
{ -1525, 10, -3 },
{ 715, 10, -3 },
{ 7027, 10, -4 },
{ 124, 10, -4 },
{ 21776, 10, -4 },
{ 14873, 10, -4 },
{ -2715, 10, -3 },
{ -2715, 10, -3 },
{ -1095, 10, -3 },
{ -1095, 10, -3 },
{ 1595, 10, -3 },
{ 2215, 10, -3 },
{ 1595, 10, -3 },
{ 1905, 10, -3 },
{ 2715, 10, -3 },
{ 1595, 10, -3 },
{ 2215, 10, -3 },
{ 1595, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
12,
13,
14,
15,
16,
17,
18,
19,
20,
21
},
aid2 {
1,
5,
1,
6,
22,
7,
4,
23,
8,
9
}
}
}
}
}
},
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 { 41, 10, 1 }
},
{
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 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 6
},
{
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 "(2R,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydr
oxymethyl)-6-methoxy-tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)-5-methoxy-tetr
ahydropyran-3,4-diol"
},
{
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 "(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hyd
roxymethyl)-6-methoxy-3-oxanyl]oxy]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,3R,4R,5S,6R)-2-[(2<
I>R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethy
l)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydr
oxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[(2R,3S,4R,5R,6S)-2-(
hydroxymethyl)-6-methoxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-5-methoxy-oxane-3,4-di
ol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-metho
xy-2-methylol-tetrahydropyran-3-yl]oxy-5-methoxy-6-methylol-tetrahydropyran-3,
4-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C14H26O11/c1-21-11-5(3-15)24-14(10(20)7(11)17)25-
12-6(4-16)23-13(22-2)9(19)8(12)18/h5-20H,3-4H2,1-2H3/t5-,6-,7-,8-,9-,10-,11-,1
2-,13+,14-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "PTHCMJGKKRQCBF-OLYDTGNASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -42, 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 "370.14751164"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C14H26O11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "370.35"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1C(OC(C(C1O)O)OC2C(OC(C(C2O)O)OC)CO)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CO[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@H](O[C@
@H]([C@@H]([C@H]2O)O)OC)CO)CO"
},
{
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 { 168, 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 "370.14751164"
}
},
count {
heavy-atom 25,
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
}
}
}