PC-Compounds ::= {
{
id {
id cid 44581018
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
8,
9,
9,
10,
11,
11,
11,
12,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
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,
45,
45,
46,
46,
46,
47,
47,
48,
48,
49,
49,
49,
50,
50,
51,
51,
51,
52,
52,
53,
54,
55,
55,
56,
57,
57,
58,
59,
59,
59,
61,
61,
62,
62,
63,
63,
64,
64,
65,
65,
66,
66,
67,
67,
69,
70,
70,
72,
72,
73,
73,
73
},
aid2 {
14,
18,
15,
19,
22,
98,
23,
99,
46,
60,
53,
58,
60,
71,
72,
68,
149,
71,
12,
29,
37,
13,
39,
15,
16,
74,
17,
75,
20,
76,
77,
21,
78,
79,
20,
22,
80,
21,
23,
81,
82,
83,
84,
85,
24,
86,
25,
87,
26,
88,
89,
27,
90,
91,
28,
92,
93,
30,
94,
95,
29,
96,
97,
31,
100,
32,
101,
102,
33,
103,
104,
34,
105,
106,
35,
107,
108,
36,
109,
110,
40,
111,
112,
38,
113,
114,
39,
115,
42,
116,
117,
41,
43,
118,
119,
44,
120,
121,
45,
122,
123,
51,
124,
125,
48,
126,
127,
49,
128,
129,
47,
50,
52,
53,
55,
54,
56,
59,
130,
131,
57,
62,
132,
133,
134,
58,
61,
54,
135,
56,
136,
137,
60,
64,
63,
65,
138,
139,
66,
140,
67,
141,
68,
142,
69,
143,
70,
71,
68,
144,
69,
145,
146,
72,
147,
73,
148,
150,
151,
152
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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,
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,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 1,
top 16,
bottom 15,
below 74,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 14,
bottom 17,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 1,
top 22,
bottom 20,
below 80,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 21,
bottom 23,
below 81,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 3,
top 24,
bottom 18,
below 86,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 4,
top 19,
bottom 25,
below 87,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 11,
top 28,
bottom 31,
below 100,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 5,
top 47,
bottom 50,
below 52,
parity any,
type tetrahedral
},
tetrahedral {
center 72,
above 8,
top 73,
bottom 70,
below 148,
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
},
conformers {
{
x {
{ 71833, 10, -4 },
{ 55736, 10, -4 },
{ 7045, 10, -3 },
{ 43067, 10, -4 },
{ 176438, 10, -4 },
{ 184529, 10, -4 },
{ 173651, 10, -4 },
{ 37611, 10, -4 },
{ 21983, 10, -3 },
{ 55201, 10, -4 },
{ 116093, 10, -4 },
{ 121127, 10, -4 },
{ 1309, 10, -2 },
{ 63765, 10, -4 },
{ 63804, 10, -4 },
{ 55652, 10, -4 },
{ 71916, 10, -4 },
{ 68706, 10, -4 },
{ 58863, 10, -4 },
{ 58706, 10, -4 },
{ 68863, 10, -4 },
{ 74552, 10, -4 },
{ 53017, 10, -4 },
{ 84502, 10, -4 },
{ 57119, 10, -4 },
{ 90348, 10, -4 },
{ 51272, 10, -4 },
{ 100297, 10, -4 },
{ 106144, 10, -4 },
{ 55375, 10, -4 },
{ 102042, 10, -4 },
{ 49528, 10, -4 },
{ 92092, 10, -4 },
{ 53631, 10, -4 },
{ 8799, 10, -3 },
{ 47784, 10, -4 },
{ 122756, 10, -4 },
{ 51887, 10, -4 },
{ 131907, 10, -4 },
{ 78041, 10, -4 },
{ 140548, 10, -4 },
{ 4604, 10, -3 },
{ 73938, 10, -4 },
{ 149227, 10, -4 },
{ 50143, 10, -4 },
{ 184529, 10, -4 },
{ 175868, 10, -4 },
{ 157868, 10, -4 },
{ 44296, 10, -4 },
{ 192619, 10, -4 },
{ 63989, 10, -4 },
{ 193189, 10, -4 },
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{ 166929, 10, -4 },
{ 157868, 10, -4 },
{ 189529, 10, -4 },
{ 193189, 10, -4 },
{ 48399, 10, -4 },
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{ 202128, 10, -4 },
{ 191537, 10, -4 },
{ 42552, 10, -4 },
{ 211189, 10, -4 },
{ 206265, 10, -4 },
{ 211189, 10, -4 },
{ 199971, 10, -4 },
{ 32552, 10, -4 },
{ 45679, 10, -4 },
{ 29499, 10, -4 },
{ 2, 10, 0 },
{ 56207, 10, -4 },
{ 56215, 10, -4 },
{ 52573, 10, -4 },
{ 49979, 10, -4 },
{ 74996, 10, -4 },
{ 7759, 10, -3 },
{ 77106, 10, -4 },
{ 62751, 10, -4 },
{ 52636, 10, -4 },
{ 5933, 10, -3 },
{ 74932, 10, -4 },
{ 68239, 10, -4 },
{ 68384, 10, -4 },
{ 50473, 10, -4 },
{ 90085, 10, -4 },
{ 82816, 10, -4 },
{ 62246, 10, -4 },
{ 61443, 10, -4 },
{ 84765, 10, -4 },
{ 92034, 10, -4 },
{ 46146, 10, -4 },
{ 46948, 10, -4 },
{ 10588, 10, -3 },
{ 98612, 10, -4 },
{ 64281, 10, -4 },
{ 39442, 10, -4 },
{ 108688, 10, -4 },
{ 60502, 10, -4 },
{ 59699, 10, -4 },
{ 101585, 10, -4 },
{ 108052, 10, -4 },
{ 44402, 10, -4 },
{ 45204, 10, -4 },
{ 92549, 10, -4 },
{ 86082, 10, -4 },
{ 58758, 10, -4 },
{ 57955, 10, -4 },
{ 87534, 10, -4 },
{ 94, 10, -1 },
{ 42658, 10, -4 },
{ 4346, 10, -3 },
{ 121443, 10, -4 },
{ 57013, 10, -4 },
{ 56211, 10, -4 },
{ 78497, 10, -4 },
{ 72031, 10, -4 },
{ 136544, 10, -4 },
{ 144515, 10, -4 },
{ 40914, 10, -4 },
{ 41716, 10, -4 },
{ 73482, 10, -4 },
{ 79948, 10, -4 },
{ 153231, 10, -4 },
{ 14526, 10, -3 },
{ 55269, 10, -4 },
{ 54467, 10, -4 },
{ 39169, 10, -4 },
{ 39972, 10, -4 },
{ 63365, 10, -4 },
{ 5782, 10, -3 },
{ 64613, 10, -4 },
{ 167001, 10, -4 },
{ 167001, 10, -4 },
{ 152511, 10, -4 },
{ 53525, 10, -4 },
{ 52723, 10, -4 },
{ 202057, 10, -4 },
{ 206909, 10, -4 },
{ 202057, 10, -4 },
{ 186985, 10, -4 },
{ 216546, 10, -4 },
{ 212369, 10, -4 },
{ 201881, 10, -4 },
{ 28888, 10, -4 },
{ 28552, 10, -4 },
{ 219806, 10, -4 },
{ 21939, 10, -4 },
{ 14111, 10, -4 },
{ 18061, 10, -4 }
},
y {
{ -37859, 10, -4 },
{ -16041, 10, -4 },
{ -6459, 10, -3 },
{ 563, 10, -4 },
{ -98286, 10, -4 },
{ -72408, 10, -4 },
{ -115887, 10, -4 },
{ 120373, 10, -4 },
{ -72167, 10, -4 },
{ 117517, 10, -4 },
{ -68675, 10, -4 },
{ -60034, 10, -4 },
{ -62151, 10, -4 },
{ -3195, 10, -3 },
{ -2195, 10, -3 },
{ -37796, 10, -4 },
{ -16103, 10, -4 },
{ -47357, 10, -4 },
{ -6542, 10, -4 },
{ -47319, 10, -4 },
{ -6581, 10, -4 },
{ -5547, 10, -3 },
{ 157, 10, -3 },
{ -54463, 10, -4 },
{ 1069, 10, -3 },
{ -62576, 10, -4 },
{ 18803, 10, -4 },
{ -61569, 10, -4 },
{ -69682, 10, -4 },
{ 27923, 10, -4 },
{ -78802, 10, -4 },
{ 36035, 10, -4 },
{ -79808, 10, -4 },
{ 45155, 10, -4 },
{ -88928, 10, -4 },
{ 53268, 10, -4 },
{ -76132, 10, -4 },
{ 62387, 10, -4 },
{ -721, 10, -2 },
{ -89935, 10, -4 },
{ -77133, 10, -4 },
{ 705, 10, -2 },
{ -99055, 10, -4 },
{ -72167, 10, -4 },
{ 7962, 10, -3 },
{ -92408, 10, -4 },
{ -87408, 10, -4 },
{ -772, 10, -2 },
{ 87733, 10, -4 },
{ -98286, 10, -4 },
{ -100062, 10, -4 },
{ -87408, 10, -4 },
{ -77408, 10, -4 },
{ -72062, 10, -4 },
{ -92755, 10, -4 },
{ -87616, 10, -4 },
{ -107797, 10, -4 },
{ -77408, 10, -4 },
{ 96852, 10, -4 },
{ -107797, 10, -4 },
{ -92755, 10, -4 },
{ -101352, 10, -4 },
{ -72062, 10, -4 },
{ -118018, 10, -4 },
{ 104965, 10, -4 },
{ -87616, 10, -4 },
{ -112463, 10, -4 },
{ -772, 10, -2 },
{ -120373, 10, -4 },
{ 105004, 10, -4 },
{ 114464, 10, -4 },
{ 114526, 10, -4 },
{ 117653, 10, -4 },
{ -28062, 10, -4 },
{ -2578, 10, -3 },
{ -32415, 10, -4 },
{ -40296, 10, -4 },
{ -21485, 10, -4 },
{ -13603, 10, -4 },
{ -4606, 10, -3 },
{ 1016, 10, -4 },
{ -48585, 10, -4 },
{ -53487, 10, -4 },
{ -5315, 10, -4 },
{ -412, 10, -4 },
{ -56094, 10, -4 },
{ -4084, 10, -4 },
{ -51767, 10, -4 },
{ -48497, 10, -4 },
{ 7203, 10, -4 },
{ 15133, 10, -4 },
{ -65272, 10, -4 },
{ -68542, 10, -4 },
{ 2229, 10, -3 },
{ 1436, 10, -3 },
{ -58873, 10, -4 },
{ -55603, 10, -4 },
{ -65214, 10, -4 },
{ 5593, 10, -4 },
{ -64028, 10, -4 },
{ 24436, 10, -4 },
{ 32366, 10, -4 },
{ -84985, 10, -4 },
{ -80325, 10, -4 },
{ 39522, 10, -4 },
{ 31592, 10, -4 },
{ -73625, 10, -4 },
{ -78285, 10, -4 },
{ 41668, 10, -4 },
{ 49598, 10, -4 },
{ -95111, 10, -4 },
{ -90451, 10, -4 },
{ 56755, 10, -4 },
{ 48825, 10, -4 },
{ -82192, 10, -4 },
{ 58901, 10, -4 },
{ 66831, 10, -4 },
{ -83752, 10, -4 },
{ -88412, 10, -4 },
{ -81867, 10, -4 },
{ -81898, 10, -4 },
{ 73987, 10, -4 },
{ 66057, 10, -4 },
{ -105238, 10, -4 },
{ -100578, 10, -4 },
{ -67433, 10, -4 },
{ -67402, 10, -4 },
{ 76133, 10, -4 },
{ 84063, 10, -4 },
{ 9122, 10, -3 },
{ 8329, 10, -3 },
{ -93893, 10, -4 },
{ -100686, 10, -4 },
{ -10623, 10, -3 },
{ -65862, 10, -4 },
{ -98954, 10, -4 },
{ -90737, 10, -4 },
{ 93366, 10, -4 },
{ 101296, 10, -4 },
{ -98954, 10, -4 },
{ -9692, 10, -3 },
{ -65862, 10, -4 },
{ -122227, 10, -4 },
{ -90737, 10, -4 },
{ -113547, 10, -4 },
{ -126271, 10, -4 },
{ 100002, 10, -4 },
{ 120654, 10, -4 },
{ -65967, 10, -4 },
{ 123542, 10, -4 },
{ 119592, 10, -4 },
{ 111764, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down
},
aid1 {
11,
11,
12,
13,
14,
15,
18,
19,
22,
23,
29,
37,
46,
47,
47,
48,
48,
50,
50,
52,
52,
53,
55,
57,
58,
61,
62,
63,
64,
66,
67,
72
},
aid2 {
12,
37,
13,
39,
74,
75,
80,
81,
3,
4,
28,
39,
50,
53,
55,
54,
56,
57,
62,
58,
61,
54,
56,
64,
63,
66,
67,
68,
69,
68,
69,
73
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 175, 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 12
},
{
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 3
},
{
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 28
},
{
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 '00000371F07F3C000000000000000000000000000001624489103460
C100000000004891D400001E00080800000C7CE19E063E8E92080600AA0334F74C00020C0435B2
0018D8013E78C80D7732C6B51A967920A5C015CBF9879AF8FF8EE000010800180000C000021000
300000000000000000'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 "3'-hydroxy-6
'-[2-[1-[(1R)-1-[(4S)-4-hydroxy-4-[(2R,5S)-5-[(2R,5S)-5-[(1R)-1-hydroxy-12-[(2
S)-2-methyl-5-oxo-2H-furan-4-yl]dodecyl]tetrahydrofuran-2-yl]tetrahydrofuran-2
-yl]butyl]heptyl]triazol-4-yl]ethyl]spiro[isobenzofuran-3,9'-xanthene]-1-one"
},
{
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 "3'-hydroxy-6
'-[2-[1-[(1S,5R)-1-hydroxy-1-[(2R,5S)-5-[(2R,5S)-5-[(1R)-1-hydroxy-12-[(2S)-2-
methyl-5-oxo-2H-furan-4-yl]dodecyl]-2-oxolanyl]-2-oxolanyl]undecan-5-yl]-4-tri
azolyl]ethyl]-1-spiro[isobenzofuran-3,9'-xanthene]one"
},
{
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 "3'-hydroxy-6'-[2-[1-[(1S,5R)-1-hyd
roxy-1-[(2R,5S)-5-[(2R,5S)-5-[(1R)-1-hydrox
y-12-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]dodecyl]oxolan-2-yl]oxol
an-2-yl]undecan-5-yl]triazol-4-yl]ethyl]spiro[2-benzofuran-3,9'-xanthene]
-1-one"
},
{
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 "3'-hydroxy-6
'-[2-[1-[(1S,5R)-1-hydroxy-1-[(2R,5S)-5-[(2R,5S)-5-[(1R)-1-hydroxy-12-[(2S)-2-
methyl-5-oxo-2H-furan-4-yl]dodecyl]oxolan-2-yl]oxolan-2-yl]undecan-5-yl]triazo
l-4-yl]ethyl]spiro[2-benzofuran-3,9'-xanthene]-1-one"
},
{
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 "3
'-[2-[1-[(1S,5R)-1-[(2R,5S)-5-[(2R,5S)-5-[(1R)-12-[(2S)-2-methyl-5-oxidanylide
ne-2H-furan-4-yl]-1-oxidanyl-dodecyl]oxolan-2-yl]oxolan-2-yl]-1-oxidanyl-undec
an-5-yl]-1,2,3-triazol-4-yl]ethyl]-6'-oxidanyl-spiro[2-benzofuran-3,9
'-xanthene]-1-one"
},
{
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 "3'-hydroxy-6
'-[2-[1-[(1R)-1-[(4S)-4-hydroxy-4-[(2R,5S)-5-[(2R,5S)-5-[(1R)-1-hydroxy-12-[(2
S)-5-keto-2-methyl-2H-furan-4-yl]dodecyl]tetrahydrofuran-2-yl]tetrahydrofuran-
2-yl]butyl]heptyl]triazol-4-yl]ethyl]spiro[phthalan-3,9'-xanthene]-1-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C60H79N3O10/c1-3-4-5-14-20-44(63-39-43(61-62-63)2
8-26-41-27-30-48-56(37-41)72-57-38-45(64)29-31-49(57)60(48)47-23-17-16-22-46(4
7)59(68)73-60)21-18-25-51(66)53-33-35-55(71-53)54-34-32-52(70-54)50(65)24-15-1
2-10-8-6-7-9-11-13-19-42-36-40(2)69-58(42)67/h16-17,22-23,27,29-31,36-40,44,50
-55,64-66H,3-15,18-21,24-26,28,32-35H2,1-2H3/t40-,44+,50+,51-,52-,53+,54+,55-,
60?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RSZNCXDOWDWXNA-HQKVTFRRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 131, 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 "1001.57654573"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C60H79N3O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1002.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCC(CCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCCC3=CC(OC3=O)C)
O)O)N4C=C(N=N4)CCC5=CC6=C(C=C5)C7(C8=C(O6)C=C(C=C8)O)C9=CC=CC=C9C(=O)O7"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCC[C@H](CCC[C@@H]([C@H]1CC[C@H](O1)[C@H]2CC[C@H](O2)[C
@@H](CCCCCCCCCCCC3=C[C@@H](OC3=O)C)O)O)N4C=C(N=N4)CCC5=CC6=C(C=C5)C7(C8=C(O6)C
=C(C=C8)O)C9=CC=CC=C9C(=O)O7"
},
{
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 { 172, 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 "1001.57654573"
}
},
count {
heavy-atom 73,
atom-chiral 9,
atom-chiral-def 8,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}