PC-Compounds ::= {
{
id {
id cid 117420
},
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,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39
},
element {
mg,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 1,
value 2
},
{
aid 12,
value -1
},
{
aid 13,
value -1
}
}
},
bonds {
aid1 {
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
10,
10,
11,
11,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
19,
20,
20,
21,
21,
22,
23
},
aid2 {
14,
24,
15,
25,
16,
34,
17,
35,
20,
36,
21,
37,
18,
19,
22,
38,
23,
39,
24,
25,
16,
18,
26,
17,
19,
27,
20,
28,
21,
29,
22,
23,
30,
31,
32,
33,
24,
25
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double
}
},
stereo {
tetrahedral {
center 14,
above 2,
top 18,
bottom 16,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 19,
bottom 17,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 20,
bottom 14,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 5,
top 21,
bottom 15,
below 29,
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,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39
},
conformers {
{
x {
{ 70609, 10, -4 },
{ 50929, 10, -4 },
{ 91334, 10, -4 },
{ 25896, 10, -4 },
{ 95641, 10, -4 },
{ 21738, 10, -4 },
{ 114662, 10, -4 },
{ 40051, 10, -4 },
{ 7644, 10, -3 },
{ 61807, 10, -4 },
{ 65562, 10, -4 },
{ 6853, 10, -3 },
{ 80119, 10, -4 },
{ 42839, 10, -4 },
{ 90288, 10, -4 },
{ 33328, 10, -4 },
{ 9772, 10, -3 },
{ 45929, 10, -4 },
{ 80507, 10, -4 },
{ 31249, 10, -4 },
{ 10723, 10, -3 },
{ 55929, 10, -4 },
{ 75507, 10, -4 },
{ 59019, 10, -4 },
{ 82198, 10, -4 },
{ 41509, 10, -4 },
{ 98224, 10, -4 },
{ 34617, 10, -4 },
{ 91823, 10, -4 },
{ 32112, 10, -4 },
{ 37445, 10, -4 },
{ 112116, 10, -4 },
{ 10432, 10, -3 },
{ 2, 10, 0 },
{ 100248, 10, -4 },
{ 20449, 10, -4 },
{ 120558, 10, -4 },
{ 67973, 10, -4 },
{ 61918, 10, -4 }
},
y {
{ 8517, 10, -4 },
{ 1551, 10, -3 },
{ -8422, 10, -4 },
{ 24989, 10, -4 },
{ -3484, 10, -3 },
{ 5426, 10, -4 },
{ -2866, 10, -3 },
{ 38989, 10, -4 },
{ -29582, 10, -4 },
{ 38989, 10, -4 },
{ -10741, 10, -4 },
{ 18298, 10, -4 },
{ 5426, 10, -4 },
{ 21388, 10, -4 },
{ -18368, 10, -4 },
{ 18298, 10, -4 },
{ -25059, 10, -4 },
{ 30899, 10, -4 },
{ -20447, 10, -4 },
{ 8517, 10, -4 },
{ -21969, 10, -4 },
{ 30899, 10, -4 },
{ -11786, 10, -4 },
{ 21388, 10, -4 },
{ -4355, 10, -4 },
{ 12993, 10, -4 },
{ -15321, 10, -4 },
{ 24363, 10, -4 },
{ -26975, 10, -4 },
{ 2377, 10, -4 },
{ 83, 10, -2 },
{ -18152, 10, -4 },
{ -16494, 10, -4 },
{ 23074, 10, -4 },
{ -38989, 10, -4 },
{ -638, 10, -4 },
{ -26744, 10, -4 },
{ 38341, 10, -4 },
{ -15757, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
14,
15,
16,
17
},
aid2 {
26,
27,
4,
5
}
}
}
}
}
},
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 12
},
{
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 6
},
{
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 4
},
{
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 '00000371C0703C000000200000000000000000000001020000000000
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 "magnesium;(5R)-5-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-oxo
-furan-2-olate"
},
{
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 "magnesium;(5R)-5-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-oxo
-2-furanolate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "magnesium;(5R)-5-[(1S)-1,2-dihydroxyethyl]-3
-hydroxy-4-oxofuran-2-olate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "magnesium;(5R)-5-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-oxo
furan-2-olate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "magnesium;(5R)-5-[(1S)-1,2-bis(oxidanyl)ethyl]-3-oxidanyl-
4-oxidanylidene-furan-2-olate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "magnesium;(5R)-5-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-ket
o-furan-2-olate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/2C6H8O6.Mg/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*2,
5,7-8,10-11H,1H2;/q;;+2/p-2/t2*2-,5+;/m00./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "GVWQIWXQRZHSGA-ZZMNMWMASA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "374.0335676"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C12H14MgO12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "374.54"
},
{
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.C(C(C1C(=O)C(=C(O1)[O-])O)O)
O.[Mg+2]"
},
{
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.C([C@@H]([C@@H]1C(
=O)C(=C(O1)[O-])O)O)O.[Mg+2]"
},
{
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 { 22, 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 "374.0335676"
}
},
count {
heavy-atom 25,
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 3,
tautomers -1
}
}
}