PC-Compounds ::= {
{
id {
id cid 9897910
},
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,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
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,
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,
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,
15,
15,
16,
16,
17,
17,
18,
19,
20,
20,
20,
21,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
24,
25,
25,
26,
27,
27,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
34,
35,
36,
36,
37,
39,
39,
40,
40,
41,
41,
42,
42,
43,
44,
45,
45,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
54,
54,
55,
55,
56,
57,
58,
58,
59,
59,
60,
60,
61,
63,
64,
65,
65,
67,
67,
67,
68,
68,
68,
69,
69,
69,
70,
70,
70,
71,
71,
71
},
aid2 {
23,
30,
27,
28,
30,
36,
34,
42,
28,
31,
90,
37,
45,
38,
45,
35,
91,
41,
42,
43,
48,
44,
49,
46,
97,
57,
68,
61,
69,
62,
70,
66,
71,
63,
64,
50,
64,
109,
22,
23,
27,
72,
24,
28,
73,
25,
74,
26,
29,
75,
26,
32,
33,
76,
77,
39,
40,
31,
78,
35,
79,
37,
80,
38,
81,
35,
36,
82,
83,
41,
84,
38,
44,
85,
43,
86,
87,
88,
47,
89,
46,
46,
92,
93,
94,
95,
96,
98,
99,
100,
101,
102,
103,
51,
53,
104,
52,
105,
106,
54,
107,
108,
56,
59,
55,
58,
56,
57,
60,
61,
62,
110,
63,
111,
65,
112,
62,
66,
67,
66,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128
},
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,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 21,
above 22,
top 23,
bottom 27,
below 72,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 21,
top 24,
bottom 28,
below 73,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 1,
top 21,
bottom 25,
below 74,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 22,
top 26,
bottom 29,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 1,
top 31,
bottom 3,
below 78,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 6,
top 30,
bottom 35,
below 79,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 4,
top 35,
bottom 36,
below 82,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 9,
top 34,
bottom 31,
below 83,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 3,
top 34,
bottom 41,
below 84,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 4,
top 10,
bottom 47,
below 89,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 20,
top 51,
bottom 53,
below 104,
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,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128
},
conformers {
{
x {
{ 2269, 10, -3 },
{ 5199, 10, -3 },
{ 3135, 10, -3 },
{ 22529, 10, -4 },
{ 65826, 10, -4 },
{ 5369, 10, -4 },
{ 14493, 10, -4 },
{ 29012, 10, -4 },
{ 5369, 10, -4 },
{ 4053, 10, -3 },
{ 83312, 10, -4 },
{ 65991, 10, -4 },
{ 83312, 10, -4 },
{ 43598, 10, -4 },
{ 60433, 10, -4 },
{ 78887, 10, -4 },
{ 12758, 10, -4 },
{ 16842, 10, -4 },
{ 59862, 10, -4 },
{ 44257, 10, -4 },
{ 4001, 10, -3 },
{ 48671, 10, -4 },
{ 3135, 10, -3 },
{ 48671, 10, -4 },
{ 3135, 10, -3 },
{ 4001, 10, -3 },
{ 42102, 10, -4 },
{ 56041, 10, -4 },
{ 57331, 10, -4 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 2225, 10, -3 },
{ 40171, 10, -4 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 2217, 10, -3 },
{ 31191, 10, -4 },
{ 57331, 10, -4 },
{ 65991, 10, -4 },
{ 4045, 10, -3 },
{ 3151, 10, -3 },
{ 74651, 10, -4 },
{ 65991, 10, -4 },
{ 18713, 10, -4 },
{ 74651, 10, -4 },
{ 31471, 10, -4 },
{ 91972, 10, -4 },
{ 57331, 10, -4 },
{ 48596, 10, -4 },
{ 58596, 10, -4 },
{ 64831, 10, -4 },
{ 42361, 10, -4 },
{ 62606, 10, -4 },
{ 53596, 10, -4 },
{ 44586, 10, -4 },
{ 52658, 10, -4 },
{ 71301, 10, -4 },
{ 33496, 10, -4 },
{ 3842, 10, -3 },
{ 61218, 10, -4 },
{ 70603, 10, -4 },
{ 24677, 10, -4 },
{ 4989, 10, -3 },
{ 28612, 10, -4 },
{ 22507, 10, -4 },
{ 45552, 10, -4 },
{ 42736, 10, -4 },
{ 68673, 10, -4 },
{ 8788, 10, -3 },
{ 981, 10, -3 },
{ 3314, 10, -3 },
{ 5644, 10, -3 },
{ 3135, 10, -3 },
{ 48671, 10, -4 },
{ 42111, 10, -4 },
{ 35938, 10, -4 },
{ 1732, 10, -3 },
{ 866, 10, -3 },
{ 16917, 10, -4 },
{ 45576, 10, -4 },
{ 30018, 10, -4 },
{ 1403, 10, -3 },
{ 38678, 10, -4 },
{ 51962, 10, -4 },
{ 65991, 10, -4 },
{ 42496, 10, -4 },
{ 46567, 10, -4 },
{ 26122, 10, -4 },
{ 0, 10, 0 },
{ 5369, 10, -4 },
{ 12817, 10, -4 },
{ 2, 10, 0 },
{ 37671, 10, -4 },
{ 31447, 10, -4 },
{ 25271, 10, -4 },
{ 83312, 10, -4 },
{ 88872, 10, -4 },
{ 97341, 10, -4 },
{ 95072, 10, -4 },
{ 54231, 10, -4 },
{ 51962, 10, -4 },
{ 60431, 10, -4 },
{ 42435, 10, -4 },
{ 64182, 10, -4 },
{ 57216, 10, -4 },
{ 70417, 10, -4 },
{ 68696, 10, -4 },
{ 38074, 10, -4 },
{ 76856, 10, -4 },
{ 33463, 10, -4 },
{ 4108, 10, -3 },
{ 25907, 10, -4 },
{ 51137, 10, -4 },
{ 42861, 10, -4 },
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{ 42201, 10, -4 },
{ 48912, 10, -4 },
{ 65161, 10, -4 },
{ 73782, 10, -4 },
{ 72186, 10, -4 },
{ 90592, 10, -4 },
{ 93456, 10, -4 },
{ 85168, 10, -4 },
{ 3886, 10, -4 },
{ 7983, 10, -4 },
{ 15735, 10, -4 }
},
y {
{ 55369, 10, -4 },
{ 66118, 10, -4 },
{ 70369, 10, -4 },
{ 95784, 10, -4 },
{ 54978, 10, -4 },
{ 65369, 10, -4 },
{ 17936, 10, -4 },
{ 9554, 10, -4 },
{ 85369, 10, -4 },
{ 95854, 10, -4 },
{ 40369, 10, -4 },
{ 10369, 10, -4 },
{ 20369, 10, -4 },
{ 159863, 10, -4 },
{ 148195, 10, -4 },
{ 157082, 10, -4 },
{ 176675, 10, -4 },
{ 194679, 10, -4 },
{ 212903, 10, -4 },
{ 205388, 10, -4 },
{ 55369, 10, -4 },
{ 50369, 10, -4 },
{ 50369, 10, -4 },
{ 40369, 10, -4 },
{ 40369, 10, -4 },
{ 35369, 10, -4 },
{ 65088, 10, -4 },
{ 5704, 10, -3 },
{ 35369, 10, -4 },
{ 65369, 10, -4 },
{ 70369, 10, -4 },
{ 35301, 10, -4 },
{ 24954, 10, -4 },
{ 85369, 10, -4 },
{ 80369, 10, -4 },
{ 80369, 10, -4 },
{ 24885, 10, -4 },
{ 19677, 10, -4 },
{ 25369, 10, -4 },
{ 40369, 10, -4 },
{ 85438, 10, -4 },
{ 101062, 10, -4 },
{ 35369, 10, -4 },
{ 20369, 10, -4 },
{ 8481, 10, -4 },
{ 25369, 10, -4 },
{ 111062, 10, -4 },
{ 35369, 10, -4 },
{ 5369, 10, -4 },
{ 196378, 10, -4 },
{ 196378, 10, -4 },
{ 18856, 10, -3 },
{ 18856, 10, -3 },
{ 178811, 10, -4 },
{ 174472, 10, -4 },
{ 178811, 10, -4 },
{ 164098, 10, -4 },
{ 173076, 10, -4 },
{ 192756, 10, -4 },
{ 171184, 10, -4 },
{ 158164, 10, -4 },
{ 162683, 10, -4 },
{ 188465, 10, -4 },
{ 21365, 10, -3 },
{ 171223, 10, -4 },
{ 1789, 10, -2 },
{ 22266, 10, -3 },
{ 149901, 10, -4 },
{ 14253, 10, -3 },
{ 161456, 10, -4 },
{ 167119, 10, -4 },
{ 60374, 10, -4 },
{ 46922, 10, -4 },
{ 56569, 10, -4 },
{ 34169, 10, -4 },
{ 71288, 10, -4 },
{ 65748, 10, -4 },
{ 62269, 10, -4 },
{ 73469, 10, -4 },
{ 38463, 10, -4 },
{ 21917, 10, -4 },
{ 89676, 10, -4 },
{ 86569, 10, -4 },
{ 76063, 10, -4 },
{ 22269, 10, -4 },
{ 46569, 10, -4 },
{ 79585, 10, -4 },
{ 86452, 10, -4 },
{ 104131, 10, -4 },
{ 68469, 10, -4 },
{ 91569, 10, -4 },
{ 6563, 10, -4 },
{ 2416, 10, -4 },
{ 111086, 10, -4 },
{ 117262, 10, -4 },
{ 111038, 10, -4 },
{ 14169, 10, -4 },
{ 3, 10, 0 },
{ 32269, 10, -4 },
{ 40739, 10, -4 },
{ 10739, 10, -4 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 197072, 10, -4 },
{ 199068, 10, -4 },
{ 202423, 10, -4 },
{ 18587, 10, -3 },
{ 193407, 10, -4 },
{ 205851, 10, -4 },
{ 175831, 10, -4 },
{ 198956, 10, -4 },
{ 165583, 10, -4 },
{ 165645, 10, -4 },
{ 22535, 10, -3 },
{ 228246, 10, -4 },
{ 21997, 10, -3 },
{ 150436, 10, -4 },
{ 143724, 10, -4 },
{ 149366, 10, -4 },
{ 137421, 10, -4 },
{ 139018, 10, -4 },
{ 147639, 10, -4 },
{ 15588, 10, -3 },
{ 164167, 10, -4 },
{ 167031, 10, -4 },
{ 168946, 10, -4 },
{ 161194, 10, -4 },
{ 165291, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
21,
22,
23,
24,
25,
25,
26,
29,
29,
30,
31,
32,
33,
34,
35,
36,
37,
39,
40,
42,
43,
44,
50,
53,
53,
54,
54,
55,
56,
57,
58,
59,
60,
61,
63,
65
},
aid2 {
72,
73,
1,
29,
26,
32,
33,
39,
40,
1,
6,
37,
38,
82,
9,
84,
38,
44,
43,
47,
46,
46,
20,
56,
59,
55,
58,
57,
60,
61,
62,
63,
65,
62,
66,
66
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 171, 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 "2021.05.07"
},
value ival 19
},
{
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 4
},
{
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 10
},
{
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 '00000371F07E3E000000000000000000000000000001224000003468
C1820608000048D15000001E00100800000D3CF19807320E82C006008802A1D218028208002020
000088814E88C81D373286B11EA6702325D6158FB987DAF8FF8EA000010800184000C000061000
308000000000000000'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 "(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-
methyl-4,4a,6,7,8,8a-hexahydropyrano[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]benzodio
xol-8-one;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-
7-yl]acetamide"
},
{
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 "(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-
methyl-4,4a,6,7,8,8a-hexahydropyrano[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]benzodiox
ol-8-one;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7
-yl]acetamide"
},
{
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 "(5S,5aR,8aR,9R)-
5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[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;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-y
l]acetamide"
},
{
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 "(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-
methyl-4,4a,6,7,8,8a-hexahydropyrano[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]benzodiox
ol-8-one;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7
-yl]acetamide"
},
{
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 "(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-2-methyl-7,8-bis
(oxidanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(3,5-di
methoxy-4-oxidanyl-phenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]ben
zodioxol-8-one;N-[(7S)-1,2,3,10-tetramethoxy-9-oxidanylidene-6,7-dihydro-5H-be
nzo[a]heptalen-7-yl]ethanamide"
},
{
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 "(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-
methyl-4,4a,6,7,8,8a-hexahydropyrano[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]benzodio
xol-8-one;N-[(7S)-9-keto-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen
-7-yl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H32O13.C22H25NO6/c1-11-36-9-20-27(40-11)24(31)
25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)
12-4-18(34-2)23(30)19(5-12)35-3;1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-
5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h4-7,11,15,20-22,24-27,29-32H,8-10H2,
1-3H3;7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29
+;16-/m10/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WUIJRXBLOPYAGO-DLFKXBJOSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "987.35247859"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C51H57NO19"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "988.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C
7=CC(=C(C(=C7)OC)O)OC)O)O.CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC
)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3[
C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O.CC(=O
)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC"
},
{
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 { 244, 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 "987.35247859"
}
},
count {
heavy-atom 71,
atom-chiral 11,
atom-chiral-def 11,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}