PC-Compounds ::= {
{
id {
id cid 10692
},
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,
42,
43,
44,
45,
46,
47,
48,
49
},
element {
cu,
o,
o,
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,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 1,
value 2
},
{
aid 12,
value -1
},
{
aid 14,
value -1
}
}
},
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,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25
},
aid2 {
16,
40,
17,
41,
18,
42,
19,
43,
20,
44,
21,
45,
22,
46,
23,
47,
24,
48,
25,
49,
26,
26,
27,
27,
18,
20,
28,
19,
21,
29,
22,
30,
23,
31,
24,
32,
25,
33,
26,
34,
27,
35,
36,
37,
38,
39
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 2,
top 18,
bottom 20,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 19,
bottom 21,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 4,
top 16,
bottom 22,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 5,
top 17,
bottom 23,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 6,
top 16,
bottom 24,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 7,
top 17,
bottom 25,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 8,
top 26,
bottom 18,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 9,
top 27,
bottom 19,
below 35,
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,
42,
43,
44,
45,
46,
47,
48,
49
},
conformers {
{
x {
{ 94651, 10, -4 },
{ 5135, 10, -3 },
{ 137953, 10, -4 },
{ 6001, 10, -3 },
{ 129292, 10, -4 },
{ 4269, 10, -3 },
{ 146613, 10, -4 },
{ 68671, 10, -4 },
{ 120632, 10, -4 },
{ 25369, 10, -4 },
{ 163933, 10, -4 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 5135, 10, -3 },
{ 137953, 10, -4 },
{ 6001, 10, -3 },
{ 129292, 10, -4 },
{ 4269, 10, -3 },
{ 146613, 10, -4 },
{ 68671, 10, -4 },
{ 120632, 10, -4 },
{ 3403, 10, -3 },
{ 155273, 10, -4 },
{ 77331, 10, -4 },
{ 111972, 10, -4 },
{ 5672, 10, -3 },
{ 143322, 10, -4 },
{ 6538, 10, -3 },
{ 123923, 10, -4 },
{ 48059, 10, -4 },
{ 141244, 10, -4 },
{ 63301, 10, -4 },
{ 126002, 10, -4 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 159258, 10, -4 },
{ 151288, 10, -4 },
{ 45981, 10, -4 },
{ 143322, 10, -4 },
{ 54641, 10, -4 },
{ 134662, 10, -4 },
{ 3732, 10, -3 },
{ 151982, 10, -4 },
{ 7404, 10, -3 },
{ 126002, 10, -4 },
{ 2, 10, 0 },
{ 169303, 10, -4 }
},
y {
{ -25, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 56, 10, -2 },
{ 56, 10, -2 },
{ -56, 10, -2 },
{ -56, 10, -2 },
{ -56, 10, -2 },
{ -56, 10, -2 },
{ 56, 10, -2 },
{ 56, 10, -2 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ 156, 10, -2 },
{ 156, 10, -2 },
{ -156, 10, -2 },
{ -156, 10, -2 },
{ -156, 10, -2 },
{ -156, 10, -2 },
{ 156, 10, -2 },
{ 156, 10, -2 },
{ 6, 10, -2 },
{ 6, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
16,
17,
18,
19,
20,
21,
22,
23
},
aid2 {
2,
3,
4,
5,
6,
7,
8,
9
}
}
}
}
}
},
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 { 165, 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 14
},
{
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 10
},
{
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 8
},
{
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 '00000371E0703C000000000400000000000000000000000000000000
00000000000000000000001A00000800000814A080020008000002000800009008020000000000
00000001400000011016000000004000052000010001CA6C044000000000000000000000000000
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 "copper;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate"
},
{
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 "copper;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate"
},
{
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 "copper;(2R,3S,4R,5R)-2,3,4,5,6
-pentahydroxyhexanoate"
},
{
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 "copper;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate"
},
{
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 "copper;(2R,3S,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)hexanoate"
},
{
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 "cupric;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/2C6H12O7.Cu/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*
2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OCUCCJIRFHNWBP-IYEMJOQQSA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "453.030552"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C12H22CuO14"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "453.84"
},
{
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(C(C(C(C(=O)[O-])O)O)O)O)O.C(C(C(C(C(C(=O)[O-])O)O)O)O)
O.[Cu+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]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.C([C@H]([C@
H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Cu+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 { 283, 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 "453.030552"
}
},
count {
heavy-atom 27,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}