PC-Compounds ::= {
{
id {
id cid 44828483
},
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
},
element {
au,
s,
o,
o,
o,
o,
o,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 1,
value 1
},
{
aid 2,
value -1
}
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
13
},
aid2 {
2,
12,
10,
12,
8,
21,
9,
22,
11,
23,
13,
24,
9,
10,
14,
11,
15,
13,
16,
12,
17,
18,
19,
20
},
order {
complex,
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 8,
above 4,
top 9,
bottom 10,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 8,
bottom 11,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 3,
top 8,
bottom 13,
below 16,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 6,
top 12,
bottom 9,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 3,
bottom 11,
below 18,
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
},
conformers {
{
x {
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 3732, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 19264, 10, -4 },
{ 23249, 10, -4 },
{ 2, 10, 0 },
{ 48059, 10, -4 },
{ 6538, 10, -3 },
{ 2, 10, 0 }
},
y {
{ 2, 10, 0 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ -2, 10, 0 },
{ -1, 10, 0 },
{ 2, 10, 0 },
{ -5, 10, -1 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ -112, 10, -2 },
{ -131, 10, -2 },
{ 112, 10, -2 },
{ -112, 10, -2 },
{ 112, 10, -2 },
{ 11077, 10, -4 },
{ 4174, 10, -4 },
{ -69, 10, -2 },
{ -231, 10, -2 },
{ -69, 10, -2 },
{ 231, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-up,
wavy,
wedge-down,
wedge-down
},
aid1 {
8,
9,
10,
11,
12
},
aid2 {
4,
5,
13,
6,
2
}
}
}
}
}
},
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 { 16, 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 6
},
{
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 4
},
{
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 1
},
{
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 '00000371C06038004000000000000002000000000000000000002400
00000000000000000000001A04000800000814A4C0028000000006000000000000000000000000
00000000000000011002000000024000050000030001C060040000000000000000000000000000
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 "gold(1+);(2R,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)t
etrahydropyran-2-thiolate"
},
{
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 "gold(1+);(2R,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)-
2-oxanethiolate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "gold(1+);(2R,3R,4S,5S)-3,4,5-t
rihydroxy-6-(hydroxymethyl)oxane-2-thiolate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "gold(1+);(2R,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)o
xane-2-thiolate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "gold(1+);(2R,3R,4S,5S)-6-(hydroxymethyl)-3,4,5-tris(oxidan
yl)oxane-2-thiolate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "gold(1+);(2R,3R,4S,5S)-3,4,5-trihydroxy-6-methylol-tetrahy
dropyran-2-thiolate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C6H12O5S.Au/c7-1-2-3(8)4(9)5(10)6(12)11-2;/h2-10,
12H,1H2;/q;+1/p-1/t2?,3-,4+,5-,6-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "XHVAWZZCDCWGBK-ZCTLANODSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "391.999290"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C6H11AuO5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "392.18"
},
{
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)[S-])O)O)O)O.[Au+]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C(C1[C@H]([C@@H]([C@H]([C@H](O1)[S-])O)O)O)O.[Au+]"
},
{
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 { 912, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "391.999290"
}
},
count {
heavy-atom 13,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}