PC-Compounds ::= {
{
id {
id cid 441891
},
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,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
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,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
33,
34,
35,
35,
35,
36,
36,
36,
37,
37,
38,
38,
38,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
46,
46,
46,
47,
47,
47,
48,
48,
49,
49,
50,
50,
50,
51,
51,
52,
52,
53,
53,
53,
54,
55,
55,
56,
56,
57,
57,
58,
58,
59,
59,
60,
60,
61,
61,
62,
62,
62,
63,
64,
64,
65,
65,
65,
66,
66,
67,
68,
68,
69,
69,
70,
70,
70,
71,
72,
72,
72,
73,
73,
73
},
aid2 {
27,
34,
34,
107,
45,
48,
48,
53,
49,
55,
51,
57,
52,
125,
54,
60,
55,
62,
57,
65,
56,
132,
58,
137,
60,
70,
59,
141,
61,
143,
63,
148,
64,
149,
66,
150,
67,
151,
68,
155,
69,
156,
71,
157,
24,
25,
30,
35,
26,
29,
74,
27,
31,
75,
28,
36,
76,
29,
77,
32,
33,
78,
79,
80,
32,
81,
82,
34,
40,
83,
84,
85,
37,
38,
41,
42,
86,
87,
88,
39,
89,
90,
39,
43,
44,
91,
92,
93,
94,
95,
96,
97,
98,
99,
46,
100,
101,
45,
102,
103,
45,
104,
105,
106,
47,
108,
109,
49,
50,
110,
51,
111,
112,
113,
114,
115,
116,
52,
117,
54,
118,
54,
56,
119,
120,
58,
121,
122,
123,
59,
124,
61,
126,
64,
127,
66,
128,
63,
129,
63,
68,
130,
131,
67,
133,
67,
72,
134,
69,
135,
136,
138,
139,
71,
140,
71,
73,
142,
144,
145,
146,
147,
152,
153,
154
},
order {
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,
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,
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,
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
}
},
stereo {
tetrahedral {
center 23,
above 24,
top 25,
bottom 30,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 23,
top 29,
bottom 26,
below 74,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 23,
top 31,
bottom 27,
below 75,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 24,
top 28,
bottom 36,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 1,
top 29,
bottom 25,
below 77,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 26,
top 33,
bottom 32,
below 78,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 25,
top 34,
bottom 40,
below 83,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 28,
top 38,
bottom 37,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 1,
top 2,
bottom 31,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 3,
top 44,
bottom 43,
below 106,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 46,
top 50,
bottom 49,
below 110,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 3,
top 51,
bottom 4,
below 111,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 6,
top 48,
bottom 52,
below 117,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 7,
top 54,
bottom 51,
below 118,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 4,
top 54,
bottom 56,
below 119,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 8,
top 52,
bottom 53,
below 120,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 5,
top 58,
bottom 9,
below 121,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 6,
top 59,
bottom 10,
below 124,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 12,
top 55,
bottom 61,
below 126,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 14,
top 57,
bottom 64,
below 127,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 8,
top 66,
bottom 13,
below 128,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 15,
top 63,
bottom 58,
below 129,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 9,
top 63,
bottom 68,
below 130,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 16,
top 61,
bottom 62,
below 131,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 17,
top 59,
bottom 67,
below 133,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 10,
top 72,
bottom 67,
below 134,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 18,
top 60,
bottom 69,
below 135,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 19,
top 65,
bottom 64,
below 136,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 69,
above 21,
top 66,
bottom 71,
below 140,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 70,
above 13,
top 73,
bottom 71,
below 142,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 71,
above 22,
top 70,
bottom 69,
below 144,
parity counterclockwise,
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,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157
},
conformers {
{
x {
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{ 93592, 10, -4 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 135227, 10, -4 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 150253, 10, -4 },
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{ 111972, 10, -4 },
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{ 25369, 10, -4 },
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{ 8938, 10, -3 },
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{ 99447, 10, -4 },
{ 106185, 10, -4 },
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{ 120588, 10, -4 },
{ 112112, 10, -4 },
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{ 68671, 10, -4 },
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{ 2866, 10, -3 },
{ 117341, 10, -4 },
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{ 3403, 10, -3 },
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{ 111972, 10, -4 },
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{ 3732, 10, -3 },
{ 134662, 10, -4 },
{ 4889, 10, -3 },
{ 4269, 10, -3 },
{ 3649, 10, -3 },
{ 178395, 10, -4 },
{ 2, 10, 0 },
{ 25369, 10, -4 }
},
y {
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{ 43229, 10, -4 },
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{ -51532, 10, -4 },
{ 61903, 10, -4 },
{ -71532, 10, -4 },
{ -81532, 10, -4 },
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{ 53287, 10, -4 },
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{ -41532, 10, -4 },
{ 79253, 10, -4 },
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{ 62022, 10, -4 },
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{ 10437, 10, -4 },
{ 5471, 10, -4 },
{ 20163, 10, -4 },
{ -4529, 10, -4 },
{ 21232, 10, -4 },
{ -9563, 10, -4 },
{ 1217, 10, -3 },
{ 5404, 10, -4 },
{ 29189, 10, -4 },
{ -4596, 10, -4 },
{ -19978, 10, -4 },
{ 35817, 10, -4 },
{ 15404, 10, -4 },
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{ -25221, 10, -4 },
{ -25221, 10, -4 },
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{ 31256, 10, -4 },
{ -14945, 10, -4 },
{ 44492, 10, -4 },
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{ -3607, 10, -3 },
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{ 53198, 10, -4 },
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{ 53227, 10, -4 },
{ 61843, 10, -4 },
{ -66532, 10, -4 },
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{ -66532, 10, -4 },
{ 61932, 10, -4 },
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{ 70608, 10, -4 },
{ -71532, 10, -4 },
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{ 2053, 10, -4 },
{ 19268, 10, -4 },
{ -194, 10, -4 },
{ 22164, 10, -4 },
{ -13841, 10, -4 },
{ 7175, 10, -4 },
{ 15298, 10, -4 },
{ 11222, 10, -4 },
{ 4304, 10, -4 },
{ 24368, 10, -4 },
{ -3543, 10, -4 },
{ -1043, 10, -3 },
{ 20785, 10, -4 },
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{ -45332, 10, -4 }
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style {
annotation {
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aid1 {
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aid2 {
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}
},
charge 0,
props {
{
urn {
label "Compound",
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datatype uint,
release "2021.10.14"
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value ival 1
},
{
urn {
label "Compound Complexity",
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source "Xemistry GmbH",
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},
value fval { 19, 10, 2 }
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{
urn {
label "Count",
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datatype uint,
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},
value ival 22
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{
urn {
label "Count",
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datatype uint,
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},
value ival 13
},
{
urn {
label "Count",
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datatype uint,
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value ival 14
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
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release "2021.10.14"
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value binary '00000371F07C3E000000000000000000000000000001A20000003468
91220000120060800000001A00000800000F14B080030208000006008002204200000000002000
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},
{
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 "(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxym
ethyl)-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3
R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropy
ran-2-yl]oxy-butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]o
xy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tet
rahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol"
},
{
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 "(2S,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxy
methyl)-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(
3R)-3-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]
oxy]butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicos-18-en-16-yl]oxy]-5-[[
(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-3-oxanyl]oxy]-6-methy
loxane-3,4,5-triol"
},
{
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 "(2S,3R,4R,5R,6S)-2-[(2<
I>R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6
-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-meth
yl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(
hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]ox
y-6-methyloxane-3,4,5-triol"
},
{
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 "(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxym
ethyl)-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3
R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ox
ybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2S,3
R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-
3,4,5-triol"
},
{
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 "(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[
[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-[(2R,3R,4S,5S,6R)-6-(hydroxymeth
yl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methyl-butyl]-7,9,13-trimethyl-6-oxida
nyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2S,3R,4R
,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-3-yl]oxy-6-
methyl-oxane-3,4,5-triol"
},
{
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 "(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[[(1S,2S,
4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R
,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-butyl]-5-ox
apentacyclo[10.8.0.02,9.04,8.013,18]eicos-18-en-16-yl]oxy]-2-methylol-5-[(2S,3
R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran
-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-
52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26
)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-5
3)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3/
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0-,41-,42+,43-,44-,45-,46+,47+,48-,49+,50+,51-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LVTJOONKWUXEFR-UEZXSUPNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -13, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
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release "2021.10.14"
},
value sval "1048.54542430"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C51H84O22"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1049.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(
C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
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software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]
4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H
]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1
(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 346, 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 "1048.54542430"
}
},
count {
heavy-atom 73,
atom-chiral 31,
atom-chiral-def 31,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}