PC-Compounds ::= {
{
id {
id cid 92283
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20
},
element {
o,
o,
o,
o,
o,
o,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
12
},
aid2 {
7,
11,
8,
17,
9,
19,
10,
20,
11,
12,
8,
10,
13,
9,
14,
11,
15,
12,
16,
18
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 1,
top 8,
bottom 10,
below 13,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 2,
top 7,
bottom 9,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 3,
top 8,
bottom 11,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 4,
top 12,
bottom 7,
below 16,
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
},
conformers {
{
x {
{ 50298, 10, -4 },
{ 24608, 10, -4 },
{ 3133, 10, -3 },
{ 33548, 10, -4 },
{ 53086, 10, -4 },
{ 50868, 10, -4 },
{ 42208, 10, -4 },
{ 34118, 10, -4 },
{ 37208, 10, -4 },
{ 42208, 10, -4 },
{ 47208, 10, -4 },
{ 50868, 10, -4 },
{ 49782, 10, -4 },
{ 29734, 10, -4 },
{ 31085, 10, -4 },
{ 42208, 10, -4 },
{ 2, 10, 0 },
{ 56238, 10, -4 },
{ 33852, 10, -4 },
{ 33548, 10, -4 }
},
y {
{ -3807, 10, -4 },
{ -716, 10, -4 },
{ -21407, 10, -4 },
{ 17071, 10, -4 },
{ -21407, 10, -4 },
{ 27071, 10, -4 },
{ 2071, 10, -4 },
{ -3807, 10, -4 },
{ -13317, 10, -4 },
{ 12071, 10, -4 },
{ -13317, 10, -4 },
{ 17071, 10, -4 },
{ 593, 10, -3 },
{ -8191, 10, -4 },
{ -12347, 10, -4 },
{ 18271, 10, -4 },
{ -4865, 10, -4 },
{ 13971, 10, -4 },
{ -27071, 10, -4 },
{ 23271, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
7,
8,
9,
10
},
aid2 {
13,
2,
3,
4
}
}
}
}
}
},
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 { 202, 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 6
},
{
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 3
},
{
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 2
},
{
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 '00000371C06038000000000000000000000000000001200000000000
00000000000000000000001A00000800000814A080020008000006000800089088020000000000
00000001400000011016000000024000052000030001CA6C044000000000000000000000000000
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 "(2R)-2-[(2S,3R,4S)-3,4-dihydroxy-5-oxo-tetrahydrofuran-2-y
l]-2-hydroxy-acetaldehyde"
},
{
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 "(2R)-2-[(2S,3R,4S)-3,4-dihydroxy-5-oxo-2-oxolanyl]-2-hydro
xyacetaldehyde"
},
{
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 "(2R)-2-[(2S,3R,4S)-3,4-dihydro
xy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde"
},
{
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 "(2R)-2-[(2S,3R,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydro
xyacetaldehyde"
},
{
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)-2-[(2S,3R,4S)-3,4-bis(oxidanyl)-5-oxidanylidene-oxola
n-2-yl]-2-oxidanyl-ethanal"
},
{
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 "(2R)-2-[(2S,3R,4S)-3,4-dihydroxy-5-keto-tetrahydrofuran-2-
yl]-2-hydroxy-acetaldehyde"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t
2-,3+,4-,5+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UYUXSRADSPPKRZ-SKNVOMKLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -18, 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 "176.03208797"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C6H8O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "176.12"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C(=O)C(C1C(C(C(=O)O1)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(=O)[C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)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 { 104, 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 "176.03208797"
}
},
count {
heavy-atom 12,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}