PC-Compounds ::= {
{
id {
id cid 66561123
},
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,
158,
159,
160
},
element {
o,
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,
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,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
24,
24,
25,
25,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
40,
40,
40,
41,
42,
42,
43,
43,
43,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
54,
54,
55,
55,
56,
56,
57,
57,
58,
58,
59,
59,
61,
61,
62,
62,
63,
63,
63,
64,
64,
65,
66,
66,
67,
67,
67,
68,
69,
69,
70,
70,
71,
71,
72,
72,
73,
73,
74,
74,
74,
75,
76,
76,
76
},
aid2 {
35,
53,
42,
115,
44,
53,
57,
54,
61,
55,
128,
56,
130,
58,
63,
61,
67,
59,
70,
60,
136,
60,
62,
142,
64,
143,
65,
144,
66,
148,
70,
74,
68,
149,
69,
151,
71,
154,
72,
155,
73,
159,
75,
160,
26,
28,
29,
38,
26,
27,
32,
40,
33,
77,
30,
31,
78,
34,
37,
43,
31,
79,
80,
35,
46,
47,
81,
82,
39,
83,
84,
41,
85,
86,
36,
41,
39,
87,
42,
45,
88,
44,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
44,
49,
100,
101,
102,
48,
103,
104,
105,
106,
107,
108,
109,
110,
50,
51,
52,
50,
111,
112,
113,
114,
116,
117,
118,
119,
120,
121,
54,
122,
55,
123,
56,
124,
57,
58,
60,
125,
59,
126,
62,
127,
64,
129,
65,
131,
65,
69,
132,
66,
133,
134,
68,
135,
68,
71,
137,
138,
139,
140,
72,
141,
145,
146,
73,
147,
75,
150,
75,
76,
152,
153,
156,
157,
158
},
order {
single,
single,
single,
single,
double,
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 24,
above 26,
top 29,
bottom 28,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 26,
top 32,
bottom 27,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 24,
top 25,
bottom 33,
below 77,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 25,
top 31,
bottom 30,
below 78,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 24,
top 34,
bottom 37,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 1,
top 39,
bottom 30,
below 87,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 34,
top 42,
bottom 45,
below 88,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 2,
top 44,
bottom 36,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 1,
top 54,
bottom 4,
below 122,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 5,
top 53,
bottom 55,
below 123,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 6,
top 56,
bottom 54,
below 124,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 7,
top 55,
bottom 57,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 4,
top 56,
bottom 60,
below 125,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 8,
top 56,
bottom 59,
below 126,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 10,
top 58,
bottom 62,
below 127,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 5,
top 64,
bottom 9,
below 129,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 13,
top 65,
bottom 59,
below 131,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 8,
top 65,
bottom 69,
below 132,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 14,
top 61,
bottom 66,
below 133,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 15,
top 63,
bottom 62,
below 134,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 16,
top 68,
bottom 64,
below 135,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 9,
top 68,
bottom 71,
below 137,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 18,
top 66,
bottom 67,
below 138,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 70,
above 10,
top 72,
bottom 17,
below 141,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 72,
above 21,
top 70,
bottom 73,
below 147,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 73,
above 22,
top 72,
bottom 75,
below 150,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 74,
above 17,
top 76,
bottom 75,
below 152,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 75,
above 23,
top 74,
bottom 73,
below 153,
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,
158,
159,
160
},
conformers {
{
x {
{ 97942, 10, -4 },
{ 115596, 10, -4 },
{ 124695, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 115263, 10, -4 },
{ 3732, 10, -3 },
{ 115263, 10, -4 },
{ 3732, 10, -3 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 106953, 10, -4 },
{ 98192, 10, -4 },
{ 98312, 10, -4 },
{ 107192, 10, -4 },
{ 106914, 10, -4 },
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{ 88286, 10, -4 },
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{ 78287, 10, -4 },
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{ 80622, 10, -4 },
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{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
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{ 114586, 10, -4 },
{ 122193, 10, -4 },
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{ 86409, 10, -4 },
{ 92671, 10, -4 },
{ 84193, 10, -4 },
{ 8643, 10, -3 },
{ 84213, 10, -4 },
{ 115716, 10, -4 },
{ 122879, 10, -4 },
{ 117822, 10, -4 },
{ 82367, 10, -4 },
{ 86517, 10, -4 },
{ 117365, 10, -4 },
{ 123517, 10, -4 },
{ 11727, 10, -3 },
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{ 115526, 10, -4 },
{ 11773, 10, -3 },
{ 11314, 10, -3 },
{ 109149, 10, -4 },
{ 101573, 10, -4 },
{ 93591, 10, -4 },
{ 115524, 10, -4 },
{ 88474, 10, -4 },
{ 7997, 10, -3 },
{ 77832, 10, -4 },
{ 78191, 10, -4 },
{ 72088, 10, -4 },
{ 78383, 10, -4 },
{ 94651, 10, -4 },
{ 89282, 10, -4 },
{ 85991, 10, -4 },
{ 72622, 10, -4 },
{ 63301, 10, -4 },
{ 6001, 10, -3 },
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{ 45981, 10, -4 },
{ 31951, 10, -4 },
{ 120632, 10, -4 },
{ 3732, 10, -3 },
{ 78501, 10, -4 },
{ 74516, 10, -4 },
{ 45981, 10, -4 },
{ 120632, 10, -4 },
{ 103312, 10, -4 },
{ 31951, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 85991, 10, -4 },
{ 54641, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 31951, 10, -4 },
{ 2, 10, 0 }
},
y {
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{ 6058, 10, -3 },
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{ -46941, 10, -4 },
{ -41941, 10, -4 },
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{ -61941, 10, -4 },
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{ -61941, 10, -4 },
{ 30061, 10, -4 },
{ 14612, 10, -4 },
{ 25027, 10, -4 },
{ 9369, 10, -4 },
{ 40061, 10, -4 },
{ 25027, 10, -4 },
{ -148, 10, -3 },
{ 14612, 10, -4 },
{ 9369, 10, -4 },
{ 29994, 10, -4 },
{ 45027, 10, -4 },
{ -6941, 10, -4 },
{ 55442, 10, -4 },
{ 45164, 10, -4 },
{ 31835, 10, -4 },
{ -148, 10, -3 },
{ 19645, 10, -4 },
{ 39994, 10, -4 },
{ 60754, 10, -4 },
{ 38362, 10, -4 },
{ 5558, 10, -3 },
{ 60611, 10, -4 },
{ -1403, 10, -4 },
{ -10102, 10, -4 },
{ 71459, 10, -4 },
{ 71604, 10, -4 },
{ 76992, 10, -4 },
{ 80041, 10, -4 },
{ 71305, 10, -4 },
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{ -31941, 10, -4 },
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{ -31941, 10, -4 },
{ -21941, 10, -4 },
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{ -61941, 10, -4 },
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{ -41941, 10, -4 },
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{ 5176, 10, -4 },
{ 24037, 10, -4 },
{ 30888, 10, -4 },
{ 88, 10, -2 },
{ 15743, 10, -4 },
{ 1523, 10, -3 },
{ 8379, 10, -4 },
{ 31047, 10, -4 },
{ 2416, 10, -3 },
{ -10031, 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",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
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},
value fval { 22, 10, 2 }
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{
urn {
label "Count",
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datatype uint,
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},
value ival 23
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{
urn {
label "Count",
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value ival 14
},
{
urn {
label "Count",
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datatype uint,
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},
value ival 10
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{
urn {
label "Fingerprint",
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datatype fingerprint,
parameters "extended 2",
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version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07C3E000000000000000000000000000000000000003468
D1A20000000000C00000001A00000800000F54B080030208000006008802A0D208020000002000
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},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
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software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3R,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-8
a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14
a-dodecahydro-1H-picen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxym
ethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-
tetrahydropyran-2-yl]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hy
droxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3R,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-8
a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14
a-dodecahydro-1H-picen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxym
ethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]-
3,4-dihydroxy-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl
]oxy]-2-oxanecarboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3R,4R,5R,6R)-6-[[(3
S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-8a-hydroxy
-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,
7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3-[(2
R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymeth
yl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-
methyloxan-2-yl]oxyoxan-2-yl]-3,4-dihydroxy-5-[(2S,3R,4S,
5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-ca
rboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3R,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-8
a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14
a-dodecahydro-1H-picen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxym
ethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-3,
4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ox
yoxane-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3R,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4
,4,6a,6b,11,11,14b-heptamethyl-8a-oxidanyl-8-oxidanylidene-2,3,4a,5,6,7,9,10,1
2,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-6-(hydroxymeth
yl)-3-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxi
danyl)oxan-2-yl]-5-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxa
n-2-yl]oxy-3,4-bis(oxidanyl)oxane-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,3R,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-8
a-hydroxy-8-keto-4,4,6a,6b,11,11,14b-heptamethyl-2,3,4a,5,6,7,9,10,12,12a,14,1
4a-dodecahydro-1H-picen-3-yl]oxy]-3-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methylol
-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrah
ydropyran-2-yl]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-
tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C53H84O23/c1-21-30(57)33(60)36(63)44(70-21)74-38-
35(62)32(59)24(19-54)71-41(38)53(69)40(65)39(75-45-37(64)34(61)31(58)25(20-55)
72-45)46(76-42(53)43(66)67)73-29-12-13-49(6)26(48(29,4)5)11-14-50(7)27(49)10-9
-22-23-17-47(2,3)15-16-52(23,68)28(56)18-51(22,50)8/h9,21,23-27,29-42,44-46,54
-55,57-65,68-69H,10-20H2,1-8H3,(H,66,67)/t21-,23-,24+,25+,26-,27+,29-,30-,31+,
32-,33+,34-,35-,36+,37+,38+,39+,40+,41+,42+,44-,45-,46+,49-,50+,51+,52+,53+/m0
/s1"
},
{
urn {
label "InChIKey",
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datatype string,
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software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "XSSFPLKELZKAKU-AYCCKXKCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -6, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1088.54033892"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C53H84O23"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1089.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1C(C(C(C(O1)OC2C(C(C(OC2C3(C(C(C(OC3C(=O)O)OC4CCC5(C(C4(
C)C)CCC6(C5CC=C7C6(CC(=O)C8(C7CC(CC8)(C)C)O)C)C)C)OC9C(C(C(C(O9)CO)O)O)O)O)O)C
O)O)O)O)O)O"
},
{
urn {
label "SMILES",
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datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C
@H](O[C@H]2[C@@]3([C@@H]([C@H]([C@@H](O[C@@H]3C(=O)O)O[C@H]4CC[C@]5([C@H](C4(C
)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC(=O)[C@@]8([C@H]7CC(CC8)(C)C)O)C)C)C)O[C@H]9[C
@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)CO)O)O)O)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 382, 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 "1088.54033892"
}
},
count {
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atom-chiral 28,
atom-chiral-def 28,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}