PC-Compounds ::= {
{
id {
id cid 44152278
},
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,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73
},
element {
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
7,
7,
8,
9,
10,
10,
11,
12,
12,
12,
12,
13,
13,
13,
14,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
34,
35,
35,
35,
37,
37
},
aid2 {
24,
25,
26,
30,
27,
31,
24,
25,
28,
32,
29,
33,
26,
27,
36,
73,
36,
13,
16,
24,
38,
17,
25,
39,
15,
20,
26,
40,
21,
27,
41,
18,
42,
43,
19,
44,
45,
19,
46,
47,
48,
49,
22,
50,
51,
23,
52,
53,
23,
54,
55,
56,
57,
30,
32,
58,
31,
33,
59,
60,
61,
62,
63,
64,
65,
66,
67,
35,
36,
37,
68,
69,
70,
71,
72
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 13,
top 16,
bottom 24,
below 38,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 17,
bottom 25,
below 39,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 15,
top 20,
bottom 26,
below 40,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 14,
top 21,
bottom 27,
below 41,
parity any,
type tetrahedral
},
tetrahedral {
center 28,
above 6,
top 30,
bottom 32,
below 58,
parity any,
type tetrahedral
},
tetrahedral {
center 29,
above 7,
top 31,
bottom 33,
below 59,
parity any,
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,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73
},
conformers {
{
x {
{ 122207, 10, -4 },
{ 89854, 10, -4 },
{ 124495, 10, -4 },
{ 119477, 10, -4 },
{ 119477, 10, -4 },
{ 67533, 10, -4 },
{ 138155, 10, -4 },
{ 98514, 10, -4 },
{ 107174, 10, -4 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 106908, 10, -4 },
{ 106908, 10, -4 },
{ 107174, 10, -4 },
{ 115835, 10, -4 },
{ 98248, 10, -4 },
{ 98248, 10, -4 },
{ 89588, 10, -4 },
{ 89588, 10, -4 },
{ 107174, 10, -4 },
{ 124495, 10, -4 },
{ 115835, 10, -4 },
{ 124495, 10, -4 },
{ 116371, 10, -4 },
{ 116371, 10, -4 },
{ 98514, 10, -4 },
{ 115835, 10, -4 },
{ 72533, 10, -4 },
{ 133155, 10, -4 },
{ 81194, 10, -4 },
{ 124495, 10, -4 },
{ 62533, 10, -4 },
{ 143155, 10, -4 },
{ 2269, 10, -3 },
{ 3135, 10, -3 },
{ 1403, 10, -3 },
{ 2269, 10, -3 },
{ 107564, 10, -4 },
{ 107564, 10, -4 },
{ 107174, 10, -4 },
{ 121204, 10, -4 },
{ 94263, 10, -4 },
{ 102233, 10, -4 },
{ 102233, 10, -4 },
{ 94263, 10, -4 },
{ 83482, 10, -4 },
{ 87467, 10, -4 },
{ 87467, 10, -4 },
{ 83482, 10, -4 },
{ 101069, 10, -4 },
{ 105054, 10, -4 },
{ 130601, 10, -4 },
{ 126615, 10, -4 },
{ 111849, 10, -4 },
{ 11982, 10, -3 },
{ 126615, 10, -4 },
{ 130601, 10, -4 },
{ 76918, 10, -4 },
{ 128771, 10, -4 },
{ 85179, 10, -4 },
{ 77208, 10, -4 },
{ 122374, 10, -4 },
{ 118389, 10, -4 },
{ 61457, 10, -4 },
{ 56707, 10, -4 },
{ 144232, 10, -4 },
{ 148981, 10, -4 },
{ 2825, 10, -3 },
{ 3672, 10, -3 },
{ 3445, 10, -3 },
{ 28059, 10, -4 },
{ 1732, 10, -3 },
{ 0, 10, 0 }
},
y {
{ 10095, 10, -3 },
{ 1975, 10, -3 },
{ 3975, 10, -3 },
{ 83398, 10, -4 },
{ 118503, 10, -4 },
{ 11089, 10, -4 },
{ 6341, 10, -3 },
{ 3475, 10, -3 },
{ 3975, 10, -3 },
{ 60201, 10, -4 },
{ 45201, 10, -4 },
{ 9595, 10, -3 },
{ 10595, 10, -3 },
{ 1975, 10, -3 },
{ 2475, 10, -3 },
{ 9095, 10, -3 },
{ 11095, 10, -3 },
{ 9595, 10, -3 },
{ 10595, 10, -3 },
{ 9749, 10, -4 },
{ 1975, 10, -3 },
{ 4749, 10, -4 },
{ 9749, 10, -4 },
{ 92903, 10, -4 },
{ 108997, 10, -4 },
{ 2475, 10, -3 },
{ 3475, 10, -3 },
{ 1975, 10, -3 },
{ 5475, 10, -3 },
{ 2475, 10, -3 },
{ 4975, 10, -3 },
{ 1975, 10, -3 },
{ 5475, 10, -3 },
{ 60201, 10, -4 },
{ 55201, 10, -4 },
{ 55201, 10, -4 },
{ 70201, 10, -4 },
{ 89785, 10, -4 },
{ 112115, 10, -4 },
{ 2595, 10, -3 },
{ 27849, 10, -4 },
{ 86201, 10, -4 },
{ 86201, 10, -4 },
{ 1157, 10, -2 },
{ 1157, 10, -2 },
{ 97027, 10, -4 },
{ 90124, 10, -4 },
{ 111776, 10, -4 },
{ 104873, 10, -4 },
{ 10826, 10, -4 },
{ 3923, 10, -4 },
{ 18673, 10, -4 },
{ 25576, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 3923, 10, -4 },
{ 10826, 10, -4 },
{ 15365, 10, -4 },
{ 59134, 10, -4 },
{ 29499, 10, -4 },
{ 29499, 10, -4 },
{ 55576, 10, -4 },
{ 48673, 10, -4 },
{ 25855, 10, -4 },
{ 17629, 10, -4 },
{ 48644, 10, -4 },
{ 5687, 10, -3 },
{ 49832, 10, -4 },
{ 52101, 10, -4 },
{ 60571, 10, -4 },
{ 73301, 10, -4 },
{ 73301, 10, -4 },
{ 57101, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
wavy,
wavy
},
aid1 {
12,
13,
14,
15,
28,
29
},
aid2 {
16,
17,
26,
27,
30,
31
}
}
}
}
}
},
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 { 617, 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 11
},
{
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 1
},
{
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 9
},
{
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 '00000371F0783C000000000000000000000012240001200000003060
00000000000048000000001A00000800000D14A08002020800000600880200D208000000000000
00000001000040010412000100024000050000021081CBC8A08E80000000000000000000000000
200000000000000000'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 "3a,4,5,6,7,7a-hexahydroisobenzofuran-1,3-dione;bis(oxiran-
2-ylmethyl) cyclohexane-1,2-dicarboxylate;2-methylprop-2-enoic acid"
},
{
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 "3a,4,5,6,7,7a-hexahydroisobenzofuran-1,3-dione;cyclohexane
-1,2-dicarboxylic acid bis(2-oxiranylmethyl) ester;2-methyl-2-propenoic acid"
},
{
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 "3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dio
ne;bis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate;2-methylprop-2-enoic
acid"
},
{
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 "3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;bis(oxiran-
2-ylmethyl) cyclohexane-1,2-dicarboxylate;2-methylprop-2-enoic acid"
},
{
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 "3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;bis(oxiran-
2-ylmethyl) cyclohexane-1,2-dicarboxylate;2-methylprop-2-enoic acid"
},
{
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 "3a,4,5,6,7,7a-hexahydroisobenzofuran-1,3-quinone;cyclohexa
ne-1,2-dicarboxylic acid diglycidyl ester;methacrylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C14H20O6.C8H10O3.C4H6O2/c15-13(19-7-9-5-17-9)11-3
-1-2-4-12(11)14(16)20-8-10-6-18-10;9-7-5-3-1-2-4-6(5)8(10)11-7;1-3(2)4(5)6/h9-
12H,1-8H2;5-6H,1-4H2;1H2,2H3,(H,5,6)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ARCJHQJNGYGJOE-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "524.22576196"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H36O11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "524.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=C)C(=O)O.C1CCC2C(C1)C(=O)OC2=O.C1CCC(C(C1)C(=O)OCC2CO2
)C(=O)OCC3CO3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=C)C(=O)O.C1CCC2C(C1)C(=O)OC2=O.C1CCC(C(C1)C(=O)OCC2CO2
)C(=O)OCC3CO3"
},
{
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 { 158, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "524.22576196"
}
},
count {
heavy-atom 37,
atom-chiral 6,
atom-chiral-def 0,
atom-chiral-undef 6,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers 3
}
}
}