PC-Compounds ::= {
{
id {
id cid 70673575
},
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,
50,
51,
52,
53
},
element {
p,
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,
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
},
charge {
{
aid 2,
value 2
},
{
aid 9,
value -1
},
{
aid 10,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
3,
3,
4,
4,
5,
5,
6,
7,
7,
8,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
19,
21,
21,
21,
22,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
28,
29,
29,
30,
30,
31,
32,
32,
33,
33
},
aid2 {
6,
9,
10,
11,
15,
20,
16,
39,
17,
40,
19,
18,
41,
20,
27,
51,
28,
52,
34,
53,
16,
17,
35,
18,
36,
19,
37,
38,
20,
23,
25,
26,
24,
29,
30,
24,
42,
43,
28,
44,
27,
45,
31,
31,
32,
46,
33,
47,
48,
34,
49,
34,
50
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 3,
top 17,
bottom 16,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 18,
bottom 15,
below 36,
parity counterclockwise,
type tetrahedral
},
planar {
left 23,
ltop 21,
lbottom 42,
right 24,
rtop 43,
rbottom 22,
parity opposite,
type planar
}
},
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,
50,
51,
52,
53
},
conformers {
{
x {
{ 93138, 10, -4 },
{ 106798, 10, -4 },
{ 89478, 10, -4 },
{ 63655, 10, -4 },
{ 66877, 10, -4 },
{ 84478, 10, -4 },
{ 71789, 10, -4 },
{ 102078, 10, -4 },
{ 101798, 10, -4 },
{ 98138, 10, -4 },
{ 88138, 10, -4 },
{ 34641, 10, -4 },
{ 0, 10, 0 },
{ 25981, 10, -4 },
{ 79478, 10, -4 },
{ 736, 10, -2 },
{ 76388, 10, -4 },
{ 77667, 10, -4 },
{ 84478, 10, -4 },
{ 92568, 10, -4 },
{ 1732, 10, -3 },
{ 25981, 10, -4 },
{ 1732, 10, -3 },
{ 25981, 10, -4 },
{ 866, 10, -3 },
{ 25981, 10, -4 },
{ 25981, 10, -4 },
{ 866, 10, -3 },
{ 1732, 10, -3 },
{ 34641, 10, -4 },
{ 1732, 10, -3 },
{ 1732, 10, -3 },
{ 34641, 10, -4 },
{ 25981, 10, -4 },
{ 83337, 10, -4 },
{ 71078, 10, -4 },
{ 81974, 10, -4 },
{ 82807, 10, -4 },
{ 6001, 10, -3 },
{ 65588, 10, -4 },
{ 74311, 10, -4 },
{ 11951, 10, -4 },
{ 3135, 10, -3 },
{ 3291, 10, -4 },
{ 3135, 10, -3 },
{ 11951, 10, -4 },
{ 4001, 10, -3 },
{ 1732, 10, -3 },
{ 11951, 10, -4 },
{ 4001, 10, -3 },
{ 34641, 10, -4 },
{ 0, 10, 0 },
{ 3135, 10, -3 }
},
y {
{ 68504, 10, -4 },
{ 64844, 10, -4 },
{ 38116, 10, -4 },
{ 31071, 10, -4 },
{ 50716, 10, -4 },
{ 63504, 10, -4 },
{ 128, 10, -2 },
{ 50716, 10, -4 },
{ 73504, 10, -4 },
{ 59844, 10, -4 },
{ 77164, 10, -4 },
{ 62, 10, -2 },
{ 62, 10, -2 },
{ 812, 10, -2 },
{ 38116, 10, -4 },
{ 30025, 10, -4 },
{ 47626, 10, -4 },
{ 2089, 10, -3 },
{ 53504, 10, -4 },
{ 47626, 10, -4 },
{ 262, 10, -2 },
{ 512, 10, -2 },
{ 362, 10, -2 },
{ 412, 10, -2 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 112, 10, -2 },
{ 112, 10, -2 },
{ 562, 10, -2 },
{ 562, 10, -2 },
{ 62, 10, -2 },
{ 662, 10, -2 },
{ 662, 10, -2 },
{ 712, 10, -2 },
{ 30542, 10, -4 },
{ 35689, 10, -4 },
{ 1643, 10, -3 },
{ 24357, 10, -4 },
{ 26055, 10, -4 },
{ 56781, 10, -4 },
{ 7136, 10, -4 },
{ 393, 10, -2 },
{ 381, 10, -2 },
{ 243, 10, -2 },
{ 243, 10, -2 },
{ 531, 10, -2 },
{ 531, 10, -2 },
{ 0, 10, 0 },
{ 693, 10, -2 },
{ 693, 10, -2 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 843, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
16,
21,
21,
22,
22,
25,
26,
27,
28,
29,
30,
32,
33
},
aid2 {
35,
4,
25,
26,
29,
30,
28,
27,
31,
31,
32,
33,
34,
34
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 603, 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 "2021.05.07"
},
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 "2021.05.07"
},
value ival 6
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 5
},
{
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 "2021.05.07"
},
value binary '00000371E0783C020000200000000000000000000001000000003060
00000000000000014000001A00000820000C14A09802300E80000710884220D208820200002020
000888004608C809372282311282700025C0150BB907C0E0140E20000108000000004000021000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "magnesium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-ox
o-2H-furan-4-yl] phosphate;5-[(E)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "magnesium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-ox
o-2H-furan-4-yl] phosphate;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "magnesium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-
3-hydroxy-5-oxo-2H-furan-4-yl]
phosphate;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "magnesium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-ox
o-2H-furan-4-yl] phosphate;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "magnesium;[(2R)-2-[(1S)-1,2-bis(oxidanyl)ethyl]-3-oxidanyl
-5-oxidanylidene-2H-furan-4-yl]
phosphate;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "magnesium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-ke
to-2H-furan-4-yl] phosphate;5-[(E)-2-(4-hydroxyphenyl)vinyl]resorcinol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C14H12O3.C6H9O9P.Mg/c15-12-5-3-10(4-6-12)1-2-11-7
-13(16)9-14(17)8-11;7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13;/h1-9,15-17H;2,4,
7-9H,1H2,(H2,11,12,13);/q;;+2/p-2/b2-1+;;/t;2-,4+;/m.0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LGTITIJYWRWLAZ-JMLIRCQTSA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "506.0464547"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H19MgO12P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "506.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O.C(C(C1C(=C(C(=O)O1)OP(=
O)([O-])[O-])O)O)O.[Mg+2]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O.C([C@@H]([C@@H]1C(=C(
C(=O)O1)OP(=O)([O-])[O-])O)O)O.[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 "2021.05.07"
},
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 "506.0464547"
}
},
count {
heavy-atom 34,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}