PC-Compounds ::= {
{
id {
id cid 54710214
},
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,
40,
41
},
element {
fe,
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,
h,
h
},
charge {
{
aid 1,
value 2
}
}
},
bonds {
aid1 {
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
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,
18,
36,
19,
37,
20,
38,
21,
39,
22,
40,
23,
41,
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,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single
}
},
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,
40,
41
},
conformers {
{
x {
{ 72961, 10, -4 },
{ 30298, 10, -4 },
{ 87273, 10, -4 },
{ 13548, 10, -4 },
{ 70522, 10, -4 },
{ 4608, 10, -4 },
{ 61582, 10, -4 },
{ 30868, 10, -4 },
{ 87843, 10, -4 },
{ 1133, 10, -3 },
{ 68305, 10, -4 },
{ 33086, 10, -4 },
{ 9006, 10, -3 },
{ 22208, 10, -4 },
{ 79182, 10, -4 },
{ 22208, 10, -4 },
{ 79182, 10, -4 },
{ 14118, 10, -4 },
{ 71092, 10, -4 },
{ 30868, 10, -4 },
{ 87843, 10, -4 },
{ 17208, 10, -4 },
{ 74182, 10, -4 },
{ 27208, 10, -4 },
{ 84182, 10, -4 },
{ 29782, 10, -4 },
{ 86756, 10, -4 },
{ 22208, 10, -4 },
{ 73813, 10, -4 },
{ 32989, 10, -4 },
{ 36974, 10, -4 },
{ 89963, 10, -4 },
{ 93949, 10, -4 },
{ 13548, 10, -4 },
{ 70522, 10, -4 },
{ 0, 10, 0 },
{ 56974, 10, -4 },
{ 36238, 10, -4 },
{ 93212, 10, -4 },
{ 13852, 10, -4 },
{ 70826, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 35765, 10, -4 },
{ 48265, 10, -4 },
{ 56643, 10, -4 },
{ 69143, 10, -4 },
{ 38855, 10, -4 },
{ 51355, 10, -4 },
{ 66643, 10, -4 },
{ 79143, 10, -4 },
{ 18164, 10, -4 },
{ 30664, 10, -4 },
{ 18164, 10, -4 },
{ 30664, 10, -4 },
{ 41643, 10, -4 },
{ 54143, 10, -4 },
{ 51643, 10, -4 },
{ 64143, 10, -4 },
{ 35765, 10, -4 },
{ 48265, 10, -4 },
{ 56643, 10, -4 },
{ 69143, 10, -4 },
{ 26254, 10, -4 },
{ 38754, 10, -4 },
{ 26254, 10, -4 },
{ 38754, 10, -4 },
{ 45502, 10, -4 },
{ 58002, 10, -4 },
{ 57843, 10, -4 },
{ 61043, 10, -4 },
{ 50816, 10, -4 },
{ 57719, 10, -4 },
{ 63316, 10, -4 },
{ 70219, 10, -4 },
{ 62843, 10, -4 },
{ 75343, 10, -4 },
{ 34706, 10, -4 },
{ 47206, 10, -4 },
{ 69743, 10, -4 },
{ 82243, 10, -4 },
{ 125, 10, -2 },
{ 25, 10, -1 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
14,
15,
16,
17
},
aid2 {
26,
27,
4,
5
}
}
}
}
}
},
charge 2,
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 { 232, 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 12
},
{
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 8
},
{
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 4
},
{
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 '00000371E0703C000000002000000000000000000001020000000000
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 "ferrous;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-
furan-5-one"
},
{
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-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-
one;iron(2+)"
},
{
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-[(1S)-1,2-dihydroxyethyl]-3,4-dihydro
xy-2H-furan-5-one;iron(2+)"
},
{
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-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-
one;iron(2+)"
},
{
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-[(1S)-1,2-bis(oxidanyl)ethyl]-3,4-bis(oxidanyl)-2H-
furan-5-one;iron(2+)"
},
{
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 "ferrous;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-
furan-5-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/2C6H8O6.Fe/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*2,
5,7-10H,1H2;/q;;+2/t2*2-,5+;/m00./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RFBYLSCVRUTUSB-ZZMNMWMASA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "407.999111"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C12H16FeO12+2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "408.09"
},
{
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.C(C(C1C(=C(C(=O)O1)O)O)O)O.[Fe+
2]"
},
{
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.C([C@@H]([C@@H]1C(=C(
C(=O)O1)O)O)O)O.[Fe+2]"
},
{
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 { 214, 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 "407.999111"
}
},
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
}
}
}