PC-Compounds ::= {
{
id {
id cid 23667548
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20
},
element {
na,
o,
o,
o,
o,
o,
o,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 1,
value 1
},
{
aid 4,
value -1
}
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
5,
6,
6,
7,
8,
8,
8,
9,
9,
10,
11,
11,
12
},
aid2 {
4,
8,
13,
9,
18,
10,
11,
19,
12,
20,
13,
9,
10,
14,
11,
15,
12,
16,
17,
13
},
order {
ionic,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 2,
top 10,
bottom 9,
below 14,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 3,
top 11,
bottom 8,
below 15,
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 {
{ 2, 10, 0 },
{ 53122, 10, -4 },
{ 36372, 10, -4 },
{ 27431, 10, -4 },
{ 53692, 10, -4 },
{ 34154, 10, -4 },
{ 5591, 10, -3 },
{ 45032, 10, -4 },
{ 45032, 10, -4 },
{ 36942, 10, -4 },
{ 53692, 10, -4 },
{ 40032, 10, -4 },
{ 50032, 10, -4 },
{ 52606, 10, -4 },
{ 39663, 10, -4 },
{ 55813, 10, -4 },
{ 59798, 10, -4 },
{ 36372, 10, -4 },
{ 59062, 10, -4 },
{ 36676, 10, -4 }
},
y {
{ -8958, 10, -4 },
{ -5357, 10, -4 },
{ 15521, 10, -4 },
{ -2266, 10, -4 },
{ 25521, 10, -4 },
{ -22957, 10, -4 },
{ -22957, 10, -4 },
{ 521, 10, -4 },
{ 10521, 10, -4 },
{ -5357, 10, -4 },
{ 15521, 10, -4 },
{ -14867, 10, -4 },
{ -14867, 10, -4 },
{ 438, 10, -3 },
{ 7421, 10, -4 },
{ 9695, 10, -4 },
{ 16598, 10, -4 },
{ 21721, 10, -4 },
{ 28621, 10, -4 },
{ -28621, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up
},
aid1 {
8,
9
},
aid2 {
14,
3
}
}
}
}
}
},
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 { 237, 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 '00000371806038200000000000000000000000000001000000000000
00000000000000000000001A00000800000814A08002000800000600880000D008020000002020
0000080040004801140000200002500005C0000B21024000000000000000000000000000000000
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 "sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H
-furan-3-olate"
},
{
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 "sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H
-furan-3-olate"
},
{
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 "sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hy
droxy-5-oxo-2H-furan-3-olate"
},
{
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 "sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H
-furan-3-olate"
},
{
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 "sodium;(2R)-2-[(1S)-1,2-bis(oxidanyl)ethyl]-4-oxidanyl-5-o
xidanylidene-2H-furan-3-olate"
},
{
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 "sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-keto-2
H-furan-3-olate"
},
{
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.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-1
0H,1H2;/q;+1/p-1/t2-,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 "PPASLZSBLFJQEF-RXSVEWSESA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "198.01403222"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C6H7NaO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "198.11"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C(C(C1C(=C(C(=O)O1)O)[O-])O)O.[Na+]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C([C@@H]([C@@H]1C(=C(C(=O)O1)O)[O-])O)O.[Na+]"
},
{
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 { 11, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "198.01403222"
}
},
count {
heavy-atom 13,
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 2,
tautomers -1
}
}
}