PC-Compounds ::= {
{
id {
id cid 6981
},
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,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
10,
10,
11
},
aid2 {
7,
12,
8,
17,
10,
18,
9,
11,
19,
12,
20,
8,
9,
13,
10,
14,
11,
15,
16,
12
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double
}
},
stereo {
tetrahedral {
center 7,
above 1,
top 9,
bottom 8,
below 13,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 2,
top 7,
bottom 10,
below 14,
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
},
conformers {
{
x {
{ 50929, 10, -4 },
{ 25896, 10, -4 },
{ 21738, 10, -4 },
{ 40051, 10, -4 },
{ 61807, 10, -4 },
{ 6853, 10, -3 },
{ 42839, 10, -4 },
{ 33328, 10, -4 },
{ 45929, 10, -4 },
{ 31249, 10, -4 },
{ 55929, 10, -4 },
{ 59019, 10, -4 },
{ 41509, 10, -4 },
{ 34617, 10, -4 },
{ 32112, 10, -4 },
{ 37445, 10, -4 },
{ 2, 10, 0 },
{ 20449, 10, -4 },
{ 67973, 10, -4 },
{ 69818, 10, -4 }
},
y {
{ -3665, 10, -4 },
{ 5814, 10, -4 },
{ -13749, 10, -4 },
{ 19814, 10, -4 },
{ 19814, 10, -4 },
{ -877, 10, -4 },
{ 2213, 10, -4 },
{ -877, 10, -4 },
{ 11723, 10, -4 },
{ -10659, 10, -4 },
{ 11723, 10, -4 },
{ 2213, 10, -4 },
{ -6183, 10, -4 },
{ 5187, 10, -4 },
{ -16798, 10, -4 },
{ -10875, 10, -4 },
{ 3898, 10, -4 },
{ -19814, 10, -4 },
{ 19166, 10, -4 },
{ -6942, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up
},
aid1 {
7,
8
},
aid2 {
13,
2
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 232, 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 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 2
},
{
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 '00000371C06038000000000000000000000000000001000000000000
00000000000000000000001A00000800000814A080020008000006008800805000020008002020
0000000140004811101600000400400005E000070000C220000000000000000000000000000000
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)-2-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-furan-3-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 "(2R)-2-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-3-furanone"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2-[(1R)-1,2-dihydroxyethyl]-4,5-dihydro
xyfuran-3-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyfuran-3-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2-[(1R)-1,2-bis(oxidanyl)ethyl]-4,5-bis(oxidanyl)fura
n-3-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R)-2-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-furan-3-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/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10-
11H,1H2/t2-,5-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "TYQCGQRIZGCHNB-DUZGATOHSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -18, 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 "176.03208797"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C6H8O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "176.12"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C(C(C1C(=O)C(=C(O1)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]([C@@H]1C(=O)C(=C(O1)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 { 107, 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 "176.03208797"
}
},
count {
heavy-atom 12,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}