PC-Compounds ::= {
{
id {
id cid 11957527
},
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
},
element {
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,
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,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
20,
20,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
33,
33,
34,
34,
35,
35,
36,
37,
38,
38,
39,
39,
39,
41,
41,
41,
42,
42,
42
},
aid2 {
16,
22,
20,
21,
22,
26,
24,
35,
21,
24,
61,
30,
35,
25,
62,
31,
38,
32,
38,
36,
41,
37,
42,
40,
68,
15,
16,
20,
43,
17,
21,
44,
18,
45,
19,
23,
46,
19,
28,
29,
47,
48,
25,
49,
33,
34,
26,
27,
27,
50,
30,
51,
52,
53,
31,
54,
32,
55,
56,
57,
32,
37,
58,
36,
59,
39,
60,
40,
40,
63,
64,
65,
66,
67,
69,
70,
71,
72,
73,
74
},
order {
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,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 15,
top 16,
bottom 20,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 14,
top 17,
bottom 21,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 14,
bottom 18,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 15,
top 19,
bottom 23,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 1,
top 25,
bottom 3,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 4,
top 26,
bottom 6,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 8,
top 22,
bottom 27,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 3,
top 24,
bottom 30,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 4,
top 7,
bottom 39,
below 60,
parity clockwise,
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
},
conformers {
{
x {
{ 4269, 10, -3 },
{ 7199, 10, -3 },
{ 5135, 10, -3 },
{ 42529, 10, -4 },
{ 85826, 10, -4 },
{ 3403, 10, -3 },
{ 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 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 4225, 10, -3 },
{ 60171, 10, -4 },
{ 6045, 10, -3 },
{ 4217, 10, -3 },
{ 51191, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 5151, 10, -3 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 38713, 10, -4 },
{ 51471, 10, -4 },
{ 94651, 10, -4 },
{ 111972, 10, -4 },
{ 77331, 10, -4 },
{ 5314, 10, -3 },
{ 7644, 10, -3 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 62111, 10, -4 },
{ 55938, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 58678, 10, -4 },
{ 31909, 10, -4 },
{ 27924, 10, -4 },
{ 36917, 10, -4 },
{ 65576, 10, -4 },
{ 62496, 10, -4 },
{ 66567, 10, -4 },
{ 71962, 10, -4 },
{ 85991, 10, -4 },
{ 46123, 10, -4 },
{ 3403, 10, -3 },
{ 2, 10, 0 },
{ 32817, 10, -4 },
{ 4, 10, 0 },
{ 57671, 10, -4 },
{ 51447, 10, -4 },
{ 45271, 10, -4 },
{ 103312, 10, -4 },
{ 108872, 10, -4 },
{ 117341, 10, -4 },
{ 115072, 10, -4 },
{ 74231, 10, -4 },
{ 71962, 10, -4 },
{ 80431, 10, -4 }
},
y {
{ -2846, 10, -4 },
{ 7902, 10, -4 },
{ 12154, 10, -4 },
{ 37569, 10, -4 },
{ -3238, 10, -4 },
{ 32154, 10, -4 },
{ 37638, 10, -4 },
{ 7154, 10, -4 },
{ -40279, 10, -4 },
{ -48662, 10, -4 },
{ -17846, 10, -4 },
{ -47846, 10, -4 },
{ -37846, 10, -4 },
{ -2846, 10, -4 },
{ -7846, 10, -4 },
{ -7846, 10, -4 },
{ -17846, 10, -4 },
{ -17846, 10, -4 },
{ -22846, 10, -4 },
{ 6872, 10, -4 },
{ -1175, 10, -4 },
{ 7154, 10, -4 },
{ -22846, 10, -4 },
{ 27154, 10, -4 },
{ 12154, 10, -4 },
{ 22154, 10, -4 },
{ 22154, 10, -4 },
{ -22915, 10, -4 },
{ -33261, 10, -4 },
{ 27222, 10, -4 },
{ -33331, 10, -4 },
{ -38539, 10, -4 },
{ -32846, 10, -4 },
{ -17846, 10, -4 },
{ 42846, 10, -4 },
{ -22846, 10, -4 },
{ -37846, 10, -4 },
{ -49735, 10, -4 },
{ 52846, 10, -4 },
{ -32846, 10, -4 },
{ -22846, 10, -4 },
{ -52846, 10, -4 },
{ 2159, 10, -4 },
{ -11293, 10, -4 },
{ -1646, 10, -4 },
{ -24046, 10, -4 },
{ 13072, 10, -4 },
{ 7532, 10, -4 },
{ 4054, 10, -4 },
{ 15254, 10, -4 },
{ 17847, 10, -4 },
{ 2798, 10, -3 },
{ 21077, 10, -4 },
{ -19753, 10, -4 },
{ -36299, 10, -4 },
{ 21369, 10, -4 },
{ 28236, 10, -4 },
{ -35946, 10, -4 },
{ -11646, 10, -4 },
{ 45915, 10, -4 },
{ 38354, 10, -4 },
{ 10254, 10, -4 },
{ -51653, 10, -4 },
{ -558, 10, -2 },
{ 5287, 10, -3 },
{ 59046, 10, -4 },
{ 52822, 10, -4 },
{ -44046, 10, -4 },
{ -28216, 10, -4 },
{ -25946, 10, -4 },
{ -17477, 10, -4 },
{ -47477, 10, -4 },
{ -55946, 10, -4 },
{ -58216, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic
},
aid1 {
14,
15,
16,
17,
18,
18,
19,
22,
23,
23,
24,
25,
26,
28,
29,
31,
33,
34,
35,
36,
37
},
aid2 {
43,
44,
1,
23,
19,
28,
29,
1,
33,
34,
6,
8,
51,
31,
32,
32,
37,
36,
39,
40,
40
}
}
}
}
}
},
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 { 985, 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 13
},
{
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 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 "2021.10.14"
},
value binary '00000371F0783C000000000000000000000000000001224000003468
C1020000000048D14000001A00000800000D14B09803320E80000600880220D208000208002020
000088010688881D373286311AA2702325C0150FB807CAE8FC8EA000010800104000C000061000
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 "(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8aS)-7,8a-dihydroxy-2-me
thyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,
5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxo
l-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 "(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8aS)-7,8a-dihydroxy-2-me
thyl-4a,6,7,8-tetrahydro-4H-pyrano[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 "(5S,5aR,8aR,9R)-
5-[[(2R,4aR,6R,7R,8aS)-7,8
a-dihydroxy-2-methyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-d][1,
3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-t
etrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-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 "(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8aS)-7,8a-dihydroxy-2-me
thyl-4a,6,7,8-tetrahydro-4H-pyrano[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 "(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8aS)-2-methyl-7,8a-bis(o
xidanyl)-4a,6,7,8-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(3,5-dime
thoxy-4-oxidanyl-phenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzo
dioxol-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 "(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8aS)-7,8a-dihydroxy-2-me
thyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,
5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxo
l-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/C29H32O13/c1-12-36-10-22-29(33,42-12)8-17(30)28(4
0-22)41-26-15-7-19-18(38-11-39-19)6-14(15)23(24-16(26)9-37-27(24)32)13-4-20(34
-2)25(31)21(5-13)35-3/h4-7,12,16-17,22-24,26,28,30-31,33H,8-11H2,1-3H3/t12-,16
+,17-,22-,23-,24+,26-,28+,29+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XHGUFHFDJMCVEN-NFKZXDEVSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 8, 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 "588.18429107"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C29H32O13"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "588.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1OCC2C(O1)(CC(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C
7=CC(=C(C(=C7)OC)O)OC)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 "C[C@@H]1OC[C@@H]2[C@@](O1)(C[C@H]([C@@H](O2)O[C@H]3[C@H]4C
OC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)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 { 161, 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 "588.18429107"
}
},
count {
heavy-atom 42,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}