PC-Compounds ::= {
{
id {
id cid 6537493
},
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
},
element {
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,
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,
16,
17,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
43,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
47,
48,
49,
49,
50,
50,
51,
51,
52,
52,
53,
53,
54,
54,
55,
55,
55,
56,
57,
57,
58,
58,
58,
59,
60,
60,
60,
61,
61
},
aid2 {
42,
44,
44,
47,
45,
50,
46,
51,
48,
112,
50,
55,
49,
115,
51,
58,
52,
123,
53,
127,
54,
128,
56,
131,
57,
132,
59,
133,
61,
134,
20,
26,
32,
18,
19,
25,
29,
20,
23,
62,
21,
22,
63,
22,
64,
24,
30,
65,
66,
67,
26,
33,
68,
27,
28,
69,
27,
70,
71,
31,
72,
73,
74,
34,
36,
39,
75,
76,
77,
38,
78,
79,
37,
80,
81,
35,
82,
83,
84,
85,
86,
38,
40,
37,
43,
87,
41,
88,
89,
90,
91,
92,
93,
94,
95,
42,
96,
97,
42,
98,
99,
100,
101,
102,
103,
45,
104,
46,
105,
48,
106,
48,
49,
107,
108,
109,
110,
52,
111,
53,
113,
54,
114,
57,
116,
56,
117,
56,
60,
118,
119,
59,
120,
59,
61,
121,
122,
124,
125,
126,
129,
130
},
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,
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
}
},
stereo {
tetrahedral {
center 17,
above 18,
top 25,
bottom 19,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 17,
top 23,
bottom 20,
below 62,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 17,
top 22,
bottom 21,
below 63,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 16,
top 22,
bottom 18,
below 64,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 19,
top 24,
bottom 30,
below 65,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 18,
top 26,
bottom 33,
below 68,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 21,
top 28,
bottom 27,
below 69,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 16,
top 23,
bottom 31,
below 72,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 24,
top 36,
bottom 34,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 32,
top 43,
bottom 37,
below 87,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 1,
top 40,
bottom 41,
below 100,
parity any,
type tetrahedral
},
tetrahedral {
center 44,
above 1,
top 45,
bottom 2,
below 104,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 3,
top 44,
bottom 46,
below 105,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 4,
top 48,
bottom 45,
below 106,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 2,
top 48,
bottom 49,
below 107,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 5,
top 47,
bottom 46,
below 108,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 3,
top 6,
bottom 52,
below 111,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 4,
top 53,
bottom 8,
below 113,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 9,
top 50,
bottom 54,
below 114,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 10,
top 51,
bottom 57,
below 116,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 11,
top 52,
bottom 56,
below 117,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 6,
top 60,
bottom 56,
below 118,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 12,
top 55,
bottom 54,
below 119,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 13,
top 59,
bottom 53,
below 120,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 8,
top 59,
bottom 61,
below 121,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 14,
top 57,
bottom 58,
below 122,
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,
129,
130,
131,
132,
133,
134
},
conformers {
{
x {
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 85991, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 94651, 10, -4 },
{ 6001, 10, -3 },
{ 111972, 10, -4 },
{ 111972, 10, -4 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 91562, 10, -4 },
{ 77624, 10, -4 },
{ 79678, 10, -4 },
{ 86303, 10, -4 },
{ 89561, 10, -4 },
{ 86342, 10, -4 },
{ 93647, 10, -4 },
{ 75655, 10, -4 },
{ 77701, 10, -4 },
{ 68983, 10, -4 },
{ 82985, 10, -4 },
{ 69021, 10, -4 },
{ 7758, 10, -3 },
{ 68944, 10, -4 },
{ 95461, 10, -4 },
{ 82786, 10, -4 },
{ 100535, 10, -4 },
{ 65871, 10, -4 },
{ 86581, 10, -4 },
{ 100575, 10, -4 },
{ 68081, 10, -4 },
{ 91641, 10, -4 },
{ 95581, 10, -4 },
{ 68939, 10, -4 },
{ 86706, 10, -4 },
{ 67956, 10, -4 },
{ 77331, 10, -4 },
{ 109235, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 94651, 10, -4 },
{ 5135, 10, -3 },
{ 103312, 10, -4 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 94651, 10, -4 },
{ 25369, 10, -4 },
{ 71225, 10, -4 },
{ 94086, 10, -4 },
{ 9801, 10, -3 },
{ 93653, 10, -4 },
{ 97321, 10, -4 },
{ 99, 10, -1 },
{ 7404, 10, -3 },
{ 85045, 10, -4 },
{ 6684, 10, -3 },
{ 62881, 10, -4 },
{ 75183, 10, -4 },
{ 62911, 10, -4 },
{ 66923, 10, -4 },
{ 72023, 10, -4 },
{ 63563, 10, -4 },
{ 65865, 10, -4 },
{ 101581, 10, -4 },
{ 97484, 10, -4 },
{ 80584, 10, -4 },
{ 767, 10, -2 },
{ 102603, 10, -4 },
{ 106648, 10, -4 },
{ 67152, 10, -4 },
{ 59805, 10, -4 },
{ 6459, 10, -3 },
{ 105938, 10, -4 },
{ 66058, 10, -4 },
{ 61961, 10, -4 },
{ 95595, 10, -4 },
{ 87613, 10, -4 },
{ 100975, 10, -4 },
{ 7206, 10, -3 },
{ 63582, 10, -4 },
{ 65818, 10, -4 },
{ 88864, 10, -4 },
{ 92802, 10, -4 },
{ 6186, 10, -3 },
{ 65798, 10, -4 },
{ 82706, 10, -4 },
{ 112335, 10, -4 },
{ 114604, 10, -4 },
{ 106135, 10, -4 },
{ 7404, 10, -3 },
{ 68671, 10, -4 },
{ 54641, 10, -4 },
{ 5135, 10, -3 },
{ 45981, 10, -4 },
{ 36584, 10, -4 },
{ 40569, 10, -4 },
{ 85991, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 100021, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 108681, 10, -4 },
{ 89282, 10, -4 },
{ 103312, 10, -4 },
{ 3732, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 100021, 10, -4 },
{ 100851, 10, -4 },
{ 94651, 10, -4 },
{ 88451, 10, -4 },
{ 6001, 10, -3 },
{ 117341, 10, -4 },
{ 19264, 10, -4 },
{ 23249, 10, -4 },
{ 117341, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 }
},
y {
{ -19895, 10, -4 },
{ -19895, 10, -4 },
{ -39895, 10, -4 },
{ -49895, 10, -4 },
{ -39895, 10, -4 },
{ -24895, 10, -4 },
{ -9895, 10, -4 },
{ -49895, 10, -4 },
{ -49895, 10, -4 },
{ -69895, 10, -4 },
{ -39895, 10, -4 },
{ -19895, 10, -4 },
{ -79895, 10, -4 },
{ -69895, 10, -4 },
{ -39895, 10, -4 },
{ 62546, 10, -4 },
{ 42074, 10, -4 },
{ 518, 10, -2 },
{ 37107, 10, -4 },
{ 52869, 10, -4 },
{ 27107, 10, -4 },
{ 43806, 10, -4 },
{ 60826, 10, -4 },
{ 22074, 10, -4 },
{ 37041, 10, -4 },
{ 67454, 10, -4 },
{ 27041, 10, -4 },
{ 11658, 10, -4 },
{ 4704, 10, -3 },
{ 22074, 10, -4 },
{ 77745, 10, -4 },
{ 67589, 10, -4 },
{ 62893, 10, -4 },
{ 6416, 10, -4 },
{ 77882, 10, -4 },
{ 6416, 10, -4 },
{ 82995, 10, -4 },
{ 11658, 10, -4 },
{ 16692, 10, -4 },
{ -4434, 10, -4 },
{ -4434, 10, -4 },
{ -9895, 10, -4 },
{ 82882, 10, -4 },
{ -24895, 10, -4 },
{ -34895, 10, -4 },
{ -39895, 10, -4 },
{ -24895, 10, -4 },
{ -34895, 10, -4 },
{ -19895, 10, -4 },
{ -34895, 10, -4 },
{ -54895, 10, -4 },
{ -39895, 10, -4 },
{ -64895, 10, -4 },
{ -34895, 10, -4 },
{ -19895, 10, -4 },
{ -24895, 10, -4 },
{ -69895, 10, -4 },
{ -54895, 10, -4 },
{ -64895, 10, -4 },
{ -9895, 10, -4 },
{ -49895, 10, -4 },
{ 50905, 10, -4 },
{ 3369, 10, -3 },
{ 53801, 10, -4 },
{ 31442, 10, -4 },
{ 38812, 10, -4 },
{ 46935, 10, -4 },
{ 66812, 10, -4 },
{ 17796, 10, -4 },
{ 42858, 10, -4 },
{ 3594, 10, -3 },
{ 70828, 10, -4 },
{ 28094, 10, -4 },
{ 21206, 10, -4 },
{ 52422, 10, -4 },
{ 5012, 10, -3 },
{ 41659, 10, -4 },
{ 21084, 10, -4 },
{ 27935, 10, -4 },
{ 83541, 10, -4 },
{ 76567, 10, -4 },
{ 61744, 10, -4 },
{ 68627, 10, -4 },
{ 68959, 10, -4 },
{ 64174, 10, -4 },
{ 56827, 10, -4 },
{ 74772, 10, -4 },
{ 12276, 10, -4 },
{ 5425, 10, -4 },
{ 8777, 10, -3 },
{ 87708, 10, -4 },
{ 86, 10, -2 },
{ 22049, 10, -4 },
{ 19812, 10, -4 },
{ 11334, 10, -4 },
{ -10246, 10, -4 },
{ -3302, 10, -4 },
{ -3302, 10, -4 },
{ -10246, 10, -4 },
{ -12984, 10, -4 },
{ 77513, 10, -4 },
{ 85982, 10, -4 },
{ 88252, 10, -4 },
{ -27995, 10, -4 },
{ -41095, 10, -4 },
{ -42995, 10, -4 },
{ -18695, 10, -4 },
{ -31795, 10, -4 },
{ -18818, 10, -4 },
{ -25721, 10, -4 },
{ -41095, 10, -4 },
{ -36795, 10, -4 },
{ -48695, 10, -4 },
{ -42995, 10, -4 },
{ -6795, 10, -4 },
{ -71095, 10, -4 },
{ -31795, 10, -4 },
{ -16795, 10, -4 },
{ -18695, 10, -4 },
{ -72995, 10, -4 },
{ -48695, 10, -4 },
{ -71095, 10, -4 },
{ -52995, 10, -4 },
{ -9895, 10, -4 },
{ -3695, 10, -4 },
{ -9895, 10, -4 },
{ -76095, 10, -4 },
{ -36795, 10, -4 },
{ -48818, 10, -4 },
{ -55721, 10, -4 },
{ -22995, 10, -4 },
{ -82995, 10, -4 },
{ -66795, 10, -4 },
{ -36795, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wavy,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
17,
18,
19,
20,
21,
23,
24,
26,
28,
35,
42,
44,
45,
46,
47,
48,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59
},
aid2 {
29,
62,
63,
64,
65,
33,
69,
72,
39,
43,
1,
1,
3,
4,
49,
5,
3,
4,
9,
10,
11,
60,
12,
13,
61,
14
}
}
}
}
}
},
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 { 159, 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 "2021.10.14"
},
value ival 16
},
{
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 9
},
{
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 8
},
{
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 '00000371F07E3C000000000000000000000000000001E20000003C68
91220000160078800000001E00000800000F3CF180070208030006008002204200000000002000
0000080008000811100200810026400005C0008F0003D0E0FC0F8000000000000000C000040000
200001200009000000'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 "(2R,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxym
ethyl)-2-[[(1S,2S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-
azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-4-[(2S,
3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrah
ydropyran-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 "(2R,3R,4R,5R,6S)-2-[[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxy
methyl)-2-[[(1S,2S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22
-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-4-[[(2
S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3-oxanyl]oxy]-
6-methyloxane-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 "(2R,3R,4R,5R,6S)-2-[(2<
I>R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2
-[[(1S,2S,10R,11S,14S,15R,16S
,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.
10.0.02,11.05,10.015,23.017,22]tet
racos-4-en-7-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,
4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-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 "(2R,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxym
ethyl)-2-[[(1S,2S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-
azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-4-[(2S,
3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-me
thyloxane-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 "(2R,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-4-[
(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidany
l-2-[[(1S,2S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahe
xacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]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 "(2R,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-methylol-
2-[[(1S,2S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexa
cyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-4-[(2S,3R,4S,5
S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-y
l]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/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15
-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)
35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-4
7)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23?,24+,25-,26-,27+,
28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41+,42-,43+,44-,45-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZGVSETXHNHBTRK-WWELWOLRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 18, 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 "867.49802062"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C45H73NO15"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "868.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7
)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C"
},
{
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]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[
C@H]5[C@H]4CC=C6[C@@]5(CCC(C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[
C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O
)O)O)C)C)C"
},
{
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 { 241, 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 "867.49802062"
}
},
count {
heavy-atom 61,
atom-chiral 26,
atom-chiral-def 25,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}