PC-Compounds ::= {
{
id {
id cid 5396
},
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,
74,
75,
76,
77,
78
},
element {
s,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
21,
21,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
28,
28,
29,
29,
30,
30,
31,
32,
32,
34,
34,
35,
35,
36,
36,
37,
38,
39,
39,
41,
42,
42,
43,
43,
44,
45,
45,
45,
46,
46,
46
},
aid2 {
41,
44,
17,
23,
21,
22,
23,
28,
26,
36,
22,
25,
65,
32,
36,
27,
66,
31,
39,
33,
39,
37,
45,
38,
46,
40,
70,
16,
17,
21,
47,
18,
22,
48,
19,
49,
20,
24,
50,
20,
29,
30,
51,
52,
25,
53,
34,
35,
27,
54,
27,
28,
55,
56,
32,
57,
31,
58,
33,
59,
33,
60,
61,
38,
62,
37,
63,
41,
64,
40,
40,
67,
68,
42,
43,
69,
44,
71,
72,
73,
74,
75,
76,
77,
78
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 16,
top 17,
bottom 21,
below 47,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 15,
top 18,
bottom 22,
below 48,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 15,
bottom 19,
below 49,
parity any,
type tetrahedral
},
tetrahedral {
center 18,
above 16,
top 20,
bottom 24,
below 50,
parity any,
type tetrahedral
},
tetrahedral {
center 23,
above 2,
top 4,
bottom 25,
below 53,
parity any,
type tetrahedral
},
tetrahedral {
center 25,
above 7,
top 23,
bottom 27,
below 54,
parity any,
type tetrahedral
},
tetrahedral {
center 26,
above 5,
top 27,
bottom 28,
below 55,
parity any,
type tetrahedral
},
tetrahedral {
center 27,
above 9,
top 25,
bottom 26,
below 56,
parity any,
type tetrahedral
},
tetrahedral {
center 28,
above 4,
top 26,
bottom 32,
below 57,
parity any,
type tetrahedral
},
tetrahedral {
center 36,
above 5,
top 8,
bottom 41,
below 64,
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,
74,
75,
76,
77,
78
},
conformers {
{
x {
{ 43358, 10, -4 },
{ 4269, 10, -3 },
{ 7199, 10, -3 },
{ 5135, 10, -3 },
{ 42529, 10, -4 },
{ 85826, 10, -4 },
{ 25369, 10, -4 },
{ 6053, 10, -3 },
{ 25369, 10, -4 },
{ 34493, 10, -4 },
{ 49012, 10, -4 },
{ 103312, 10, -4 },
{ 85991, 10, -4 },
{ 103312, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 62102, 10, -4 },
{ 76041, 10, -4 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 4225, 10, -3 },
{ 60171, 10, -4 },
{ 4217, 10, -3 },
{ 6045, 10, -3 },
{ 51191, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 5151, 10, -3 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 38713, 10, -4 },
{ 94651, 10, -4 },
{ 51471, 10, -4 },
{ 59539, 10, -4 },
{ 56412, 10, -4 },
{ 46412, 10, -4 },
{ 111972, 10, -4 },
{ 77331, 10, -4 },
{ 54999, 10, -4 },
{ 74338, 10, -4 },
{ 5135, 10, -3 },
{ 7404, 10, -3 },
{ 62111, 10, -4 },
{ 55938, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 48035, 10, -4 },
{ 3403, 10, -3 },
{ 56695, 10, -4 },
{ 36917, 10, -4 },
{ 65576, 10, -4 },
{ 62496, 10, -4 },
{ 66567, 10, -4 },
{ 71962, 10, -4 },
{ 85991, 10, -4 },
{ 46123, 10, -4 },
{ 2, 10, 0 },
{ 25369, 10, -4 },
{ 32817, 10, -4 },
{ 4, 10, 0 },
{ 65442, 10, -4 },
{ 103312, 10, -4 },
{ 60037, 10, -4 },
{ 42748, 10, -4 },
{ 108872, 10, -4 },
{ 117341, 10, -4 },
{ 115072, 10, -4 },
{ 74231, 10, -4 },
{ 71962, 10, -4 },
{ 80431, 10, -4 }
},
y {
{ 50989, 10, -4 },
{ -1055, 10, -3 },
{ 199, 10, -4 },
{ 445, 10, -3 },
{ 29865, 10, -4 },
{ -10941, 10, -4 },
{ -55, 10, -3 },
{ 29934, 10, -4 },
{ 1945, 10, -3 },
{ -47983, 10, -4 },
{ -56365, 10, -4 },
{ -2555, 10, -3 },
{ -5555, 10, -3 },
{ -4555, 10, -3 },
{ -1055, 10, -3 },
{ -1555, 10, -3 },
{ -1555, 10, -3 },
{ -2555, 10, -3 },
{ -2555, 10, -3 },
{ -3055, 10, -3 },
{ -832, 10, -4 },
{ -8879, 10, -4 },
{ -55, 10, -3 },
{ -3055, 10, -3 },
{ 445, 10, -3 },
{ 1945, 10, -3 },
{ 1445, 10, -3 },
{ 1445, 10, -3 },
{ -30619, 10, -4 },
{ -40965, 10, -4 },
{ -41034, 10, -4 },
{ 19518, 10, -4 },
{ -46243, 10, -4 },
{ -4055, 10, -3 },
{ -2555, 10, -3 },
{ 35143, 10, -4 },
{ -3055, 10, -3 },
{ -4555, 10, -3 },
{ -57439, 10, -4 },
{ -4055, 10, -3 },
{ 45142, 10, -4 },
{ 51052, 10, -4 },
{ 6055, 10, -3 },
{ 60512, 10, -4 },
{ -3055, 10, -3 },
{ -6055, 10, -3 },
{ -6899, 10, -4 },
{ -18064, 10, -4 },
{ -935, 10, -3 },
{ -2245, 10, -3 },
{ 5368, 10, -4 },
{ -171, 10, -4 },
{ -365, 10, -3 },
{ 755, 10, -3 },
{ 22591, 10, -4 },
{ 2065, 10, -3 },
{ 11309, 10, -4 },
{ -27457, 10, -4 },
{ -44003, 10, -4 },
{ 13666, 10, -4 },
{ 20532, 10, -4 },
{ -4365, 10, -3 },
{ -1935, 10, -3 },
{ 38212, 10, -4 },
{ 255, 10, -3 },
{ 2565, 10, -3 },
{ -59356, 10, -4 },
{ -63504, 10, -4 },
{ 49158, 10, -4 },
{ -5175, 10, -3 },
{ 6558, 10, -3 },
{ 65513, 10, -4 },
{ -35919, 10, -4 },
{ -3365, 10, -3 },
{ -25181, 10, -4 },
{ -55181, 10, -4 },
{ -6365, 10, -3 },
{ -65919, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
15,
16,
17,
18,
19,
19,
20,
23,
24,
24,
25,
26,
27,
28,
29,
30,
31,
34,
35,
36,
37,
38,
41,
42,
43
},
aid2 {
41,
44,
21,
22,
2,
24,
20,
29,
30,
2,
34,
35,
7,
5,
9,
32,
31,
33,
33,
38,
37,
41,
40,
40,
42,
43,
44
}
}
}
}
}
},
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 { 109, 10, 1 }
},
{
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 3
},
{
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 '00000371F07C3C004000000000000000000000000001224480003468
C1020000000048D1D000001A04000800000D14B4D803B20F800006088C0220D208000308802028
104888190688881D3732A6311AA2702325C0152FB807CAE8FC8EA000010800104000C000061000
308000000000000000'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 "5-[[7,8-dihydroxy-2-(2-thienyl)-4,4a,6,7,8,8a-hexahydropyr
ano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-t
etrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-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 "5-[(7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydrop
yrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-
tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one"
},
{
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 "5-[(7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a<
/I>-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(4-hydroxy-3,5-dimethoxyphen
yl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzo
dioxol-8-one"
},
{
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 "5-[(7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydrop
yrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-
tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one"
},
{
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 "5-[[7,8-bis(oxidanyl)-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahy
dropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(3,5-dimethoxy-4-oxidanyl-phenyl)-5a,6
,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one"
},
{
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 "5-[[7,8-dihydroxy-2-(2-thienyl)-4,4a,6,7,8,8a-hexahydropyr
ano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-t
etrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-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/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14
-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-2
1(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-
2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NRUKOCRGYNPUPR-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 12, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "656.15636224"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C32H32O13S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "656.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6
C(C(C7C(O6)COC(O7)C8=CC=CS8)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6
C(C(C7C(O6)COC(O7)C8=CC=CS8)O)O"
},
{
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 { 189, 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 "656.15636224"
}
},
count {
heavy-atom 46,
atom-chiral 10,
atom-chiral-def 0,
atom-chiral-undef 10,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}