PC-Compounds ::= {
{
id {
id cid 71587428
},
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
},
element {
p,
p,
mg,
mg,
mg,
o,
o,
o,
o,
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
},
charge {
{
aid 3,
value 2
},
{
aid 4,
value 2
},
{
aid 5,
value 2
},
{
aid 14,
value -1
},
{
aid 15,
value -1
},
{
aid 18,
value -1
},
{
aid 19,
value -1
},
{
aid 21,
value -1
},
{
aid 22,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
12,
12,
13,
13,
14,
15,
16,
17,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
29,
30,
30,
31,
31,
32,
33
},
aid2 {
10,
18,
19,
20,
11,
21,
22,
23,
24,
34,
25,
35,
26,
44,
27,
45,
32,
33,
30,
46,
31,
47,
28,
29,
34,
35,
26,
28,
36,
27,
29,
37,
30,
38,
31,
39,
32,
33,
40,
41,
42,
43,
34,
35
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
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 24,
above 6,
top 28,
bottom 26,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 7,
top 29,
bottom 27,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 8,
top 30,
bottom 24,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 9,
top 31,
bottom 25,
below 39,
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
},
conformers {
{
x {
{ 29511, 10, -4 },
{ 42524, 10, -4 },
{ 41784, 10, -4 },
{ 2309, 10, -3 },
{ 58896, 10, -4 },
{ 39409, 10, -4 },
{ 72556, 10, -4 },
{ 66132, 10, -4 },
{ 87236, 10, -4 },
{ 39021, 10, -4 },
{ 49956, 10, -4 },
{ 61974, 10, -4 },
{ 102099, 10, -4 },
{ 58896, 10, -4 },
{ 67556, 10, -4 },
{ 24464, 10, -4 },
{ 56678, 10, -4 },
{ 32601, 10, -4 },
{ 2, 10, 0 },
{ 2642, 10, -3 },
{ 49215, 10, -4 },
{ 35093, 10, -4 },
{ 35833, 10, -4 },
{ 4919, 10, -3 },
{ 75646, 10, -4 },
{ 56622, 10, -4 },
{ 85157, 10, -4 },
{ 50236, 10, -4 },
{ 67556, 10, -4 },
{ 54543, 10, -4 },
{ 92588, 10, -4 },
{ 411, 10, -2 },
{ 59466, 10, -4 },
{ 34409, 10, -4 },
{ 62556, 10, -4 },
{ 4699, 10, -3 },
{ 81657, 10, -4 },
{ 61229, 10, -4 },
{ 91054, 10, -4 },
{ 51257, 10, -4 },
{ 48794, 10, -4 },
{ 87703, 10, -4 },
{ 95499, 10, -4 },
{ 7074, 10, -3 },
{ 93133, 10, -4 },
{ 60685, 10, -4 },
{ 106706, 10, -4 }
},
y {
{ -9725, 10, -4 },
{ -32265, 10, -4 },
{ -46388, 10, -4 },
{ -22326, 10, -4 },
{ -7786, 10, -4 },
{ 19238, 10, -4 },
{ -38174, 10, -4 },
{ 2076, 10, -3 },
{ -15792, 10, -4 },
{ -6635, 10, -4 },
{ -25574, 10, -4 },
{ 40323, 10, -4 },
{ -29175, 10, -4 },
{ 2214, 10, -4 },
{ -12786, 10, -4 },
{ 9533, 10, -4 },
{ -46265, 10, -4 },
{ -19236, 10, -4 },
{ -12815, 10, -4 },
{ -214, 10, -4 },
{ -39696, 10, -4 },
{ -38956, 10, -4 },
{ -24834, 10, -4 },
{ 17159, 10, -4 },
{ -28664, 10, -4 },
{ 2385, 10, -3 },
{ -25574, 10, -4 },
{ 7214, 10, -4 },
{ -22786, 10, -4 },
{ 33632, 10, -4 },
{ -32265, 10, -4 },
{ 3147, 10, -4 },
{ -28664, 10, -4 },
{ 10578, 10, -4 },
{ -38174, 10, -4 },
{ 2537, 10, -3 },
{ -34674, 10, -4 },
{ 27999, 10, -4 },
{ -23658, 10, -4 },
{ 3889, 10, -3 },
{ 31309, 10, -4 },
{ -36082, 10, -4 },
{ -37739, 10, -4 },
{ 24909, 10, -4 },
{ -13876, 10, -4 },
{ 46388, 10, -4 },
{ -33324, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
24,
25,
26,
27
},
aid2 {
36,
37,
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 { 357, 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 18
},
{
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 4
},
{
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 6
},
{
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 '00000371C0703E030000200000000000000000000001020000000000
00000000000000000000001A00000820000814A08002000800000710884000D008820000002020
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 "trimagnesium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-oxido-5-o
xo-2H-furan-4-yl] phosphate"
},
{
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 "trimagnesium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-oxido-5-o
xo-2H-furan-4-yl] phosphate"
},
{
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 "trimagnesium;[(2R)-2-[(1S)-1,2-dihydroxyethy
l]-3-oxido-5-oxo-2H-furan-4-yl] phosphate"
},
{
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 "trimagnesium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-oxido-5-o
xo-2H-furan-4-yl] phosphate"
},
{
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 "trimagnesium;[(2R)-2-[(1S)-1,2-bis(oxidanyl)ethyl]-3-oxida
nidyl-5-oxidanylidene-2H-furan-4-yl] phosphate"
},
{
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 "trimagnesium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-5-keto-3-ox
ido-2H-furan-4-yl] phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/2C6H9O9P.3Mg/c2*7-1-2(8)4-3(9)5(6(10)14-4)15-16(1
1,12)13;;;/h2*2,4,7-9H,1H2,(H2,11,12,13);;;/q;;3*+2/p-6/t2*2-,4+;;;/m00.../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PBSRSWFGYPZDAU-FFIPNUABSA-H"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "577.9050126"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C12H12Mg3O18P2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "579.08"
},
{
urn {
label "ReferenceStandardization",
name "Structure",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "Bypass - this structure was created from CID 71587428"
},
{
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)OP(=O)([O-])[O-])[O-])O)O.C(C(C1C(=C(C(
=O)O1)OP(=O)([O-])[O-])[O-])O)O.[Mg+2].[Mg+2].[Mg+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)OP(=O)([O-])[O-])[O-])O)O.C([
C@@H]([C@@H]1C(=C(C(=O)O1)OP(=O)([O-])[O-])[O-])O)O.[Mg+2].[Mg+2].[Mg+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 { 325, 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 "577.9050126"
}
},
count {
heavy-atom 35,
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 5,
tautomers -1
}
}
}