PC-Compounds ::= {
{
id {
id cid 23687319
},
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,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
11,
11,
12
},
aid2 {
4,
8,
13,
9,
18,
11,
10,
12,
19,
13,
20,
9,
10,
14,
11,
15,
12,
16,
17,
13
},
order {
ionic,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double
}
},
stereo {
tetrahedral {
center 8,
above 2,
top 10,
bottom 9,
below 14,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 3,
top 8,
bottom 11,
below 15,
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 {
{ 2, 10, 0 },
{ 5127, 10, -3 },
{ 26237, 10, -4 },
{ 22079, 10, -4 },
{ 40392, 10, -4 },
{ 62147, 10, -4 },
{ 6887, 10, -3 },
{ 43179, 10, -4 },
{ 33669, 10, -4 },
{ 4627, 10, -3 },
{ 3159, 10, -3 },
{ 5627, 10, -3 },
{ 5936, 10, -3 },
{ 4185, 10, -3 },
{ 27772, 10, -4 },
{ 32453, 10, -4 },
{ 37786, 10, -4 },
{ 20341, 10, -4 },
{ 68313, 10, -4 },
{ 70159, 10, -4 }
},
y {
{ -21672, 10, -4 },
{ -1807, 10, -4 },
{ 7672, 10, -4 },
{ -1189, 10, -3 },
{ 21672, 10, -4 },
{ 21672, 10, -4 },
{ 981, 10, -4 },
{ 4071, 10, -4 },
{ 981, 10, -4 },
{ 13582, 10, -4 },
{ -88, 10, -2 },
{ 13582, 10, -4 },
{ 4071, 10, -4 },
{ -4324, 10, -4 },
{ -935, 10, -4 },
{ -1494, 10, -3 },
{ -9017, 10, -4 },
{ 5757, 10, -4 },
{ 21024, 10, -4 },
{ -5083, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up
},
aid1 {
8,
9
},
aid2 {
14,
3
}
}
}
}
}
},
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 { 237, 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 3
},
{
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 '00000371806038200000000000000000000000000001000000000000
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 "sodium;(2R)-2-[(2R)-4,5-dihydroxy-3-oxo-2-furyl]-2-hydroxy
-ethanolate"
},
{
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 "sodium;(2R)-2-[(2R)-4,5-dihydroxy-3-oxo-2-furanyl]-2-hydro
xyethanolate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "sodium;(2R)-2-[(2R)-4,5-dihydroxy-3-oxofuran
-2-yl]-2-hydroxyethanolate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "sodium;(2R)-2-[(2R)-4,5-dihydroxy-3-oxofuran-2-yl]-2-hydro
xyethanolate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "sodium;(2R)-2-[(2R)-4,5-bis(oxidanyl)-3-oxidanylidene-fura
n-2-yl]-2-oxidanyl-ethanolate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "sodium;(2R)-2-[(2R)-4,5-dihydroxy-3-keto-2-furyl]-2-hydrox
y-ethanolate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C6H7O6.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,8,1
0-11H,1H2;/q-1;+1/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 "QNSCGSPRKIPKTN-RKJRWTFHSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "198.01403222"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C6H7NaO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "198.11"
},
{
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-].[Na+]"
},
{
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-].[Na+]"
},
{
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 { 11, 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 "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
}
}
}