PC-Compounds ::= {
{
id {
id cid 21596502
},
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,
n,
n,
n,
n,
n,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
51,
52,
53,
53,
53,
54,
54,
54,
55,
56,
57,
57,
57,
58,
58,
58,
59,
59,
59,
60,
60,
60
},
aid2 {
27,
35,
28,
36,
25,
41,
26,
42,
29,
95,
30,
96,
35,
49,
36,
50,
41,
52,
42,
51,
37,
115,
38,
116,
43,
117,
44,
118,
23,
45,
75,
24,
46,
76,
31,
85,
86,
32,
87,
88,
39,
59,
113,
40,
60,
114,
47,
119,
120,
48,
121,
122,
25,
33,
61,
26,
34,
62,
29,
63,
30,
64,
29,
31,
65,
30,
32,
66,
67,
68,
33,
69,
34,
70,
71,
72,
73,
74,
37,
77,
38,
78,
39,
79,
40,
80,
43,
81,
44,
82,
47,
83,
48,
84,
49,
57,
50,
58,
51,
89,
90,
52,
91,
92,
53,
93,
54,
94,
97,
98,
99,
100,
56,
55,
55,
101,
102,
56,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
123,
124,
125,
126,
127,
128
},
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,
single,
single,
single,
single,
single,
single,
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,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 23,
above 15,
top 25,
bottom 33,
below 61,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 16,
top 34,
bottom 26,
below 62,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 3,
top 23,
bottom 29,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 4,
top 30,
bottom 24,
below 64,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 1,
top 29,
bottom 31,
below 65,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 2,
top 32,
bottom 30,
below 66,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 5,
top 27,
bottom 25,
below 67,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 6,
top 26,
bottom 28,
below 68,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 17,
top 33,
bottom 27,
below 69,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 18,
top 28,
bottom 34,
below 70,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 1,
top 7,
bottom 37,
below 77,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 2,
top 8,
bottom 38,
below 78,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 11,
top 35,
bottom 39,
below 79,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 12,
top 36,
bottom 40,
below 80,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 19,
top 43,
bottom 37,
below 81,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 20,
top 44,
bottom 38,
below 82,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 3,
top 47,
bottom 9,
below 83,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 4,
top 10,
bottom 48,
below 84,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 13,
top 49,
bottom 39,
below 57,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 14,
top 50,
bottom 40,
below 58,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 21,
top 53,
bottom 41,
below 93,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 22,
top 42,
bottom 54,
below 94,
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 {
{ 106045, 10, -4 },
{ 61487, 10, -4 },
{ 95536, 10, -4 },
{ 45522, 10, -4 },
{ 106045, 10, -4 },
{ 4262, 10, -3 },
{ 106045, 10, -4 },
{ 44167, 10, -4 },
{ 97204, 10, -4 },
{ 44234, 10, -4 },
{ 126045, 10, -4 },
{ 62756, 10, -4 },
{ 121045, 10, -4 },
{ 30652, 10, -4 },
{ 69212, 10, -4 },
{ 72561, 10, -4 },
{ 88725, 10, -4 },
{ 78983, 10, -4 },
{ 136045, 10, -4 },
{ 44351, 10, -4 },
{ 11564, 10, -3 },
{ 2559, 10, -3 },
{ 80064, 10, -4 },
{ 61682, 10, -4 },
{ 88725, 10, -4 },
{ 52181, 10, -4 },
{ 97385, 10, -4 },
{ 61426, 10, -4 },
{ 97385, 10, -4 },
{ 52435, 10, -4 },
{ 88725, 10, -4 },
{ 70354, 10, -4 },
{ 80064, 10, -4 },
{ 7048, 10, -3 },
{ 111045, 10, -4 },
{ 52858, 10, -4 },
{ 121045, 10, -4 },
{ 52919, 10, -4 },
{ 126045, 10, -4 },
{ 4429, 10, -3 },
{ 98516, 10, -4 },
{ 4273, 10, -3 },
{ 121045, 10, -4 },
{ 35599, 10, -4 },
{ 58579, 10, -4 },
{ 83145, 10, -4 },
{ 107487, 10, -4 },
{ 33844, 10, -4 },
{ 111045, 10, -4 },
{ 35537, 10, -4 },
{ 49802, 10, -4 },
{ 91803, 10, -4 },
{ 109004, 10, -4 },
{ 32504, 10, -4 },
{ 101835, 10, -4 },
{ 39798, 10, -4 },
{ 129705, 10, -4 },
{ 25599, 10, -4 },
{ 141045, 10, -4 },
{ 35722, 10, -4 },
{ 7727, 10, -3 },
{ 58958, 10, -4 },
{ 84474, 10, -4 },
{ 4657, 10, -3 },
{ 97385, 10, -4 },
{ 56085, 10, -4 },
{ 97385, 10, -4 },
{ 51452, 10, -4 },
{ 83355, 10, -4 },
{ 75751, 10, -4 },
{ 77944, 10, -4 },
{ 73959, 10, -4 },
{ 7272, 10, -3 },
{ 76568, 10, -4 },
{ 68895, 10, -4 },
{ 72987, 10, -4 },
{ 114145, 10, -4 },
{ 58246, 10, -4 },
{ 127245, 10, -4 },
{ 55075, 10, -4 },
{ 129145, 10, -4 },
{ 38939, 10, -4 },
{ 90041, 10, -4 },
{ 34644, 10, -4 },
{ 83355, 10, -4 },
{ 91825, 10, -4 },
{ 84371, 10, -4 },
{ 78945, 10, -4 },
{ 59465, 10, -4 },
{ 61253, 10, -4 },
{ 82367, 10, -4 },
{ 80372, 10, -4 },
{ 107078, 10, -4 },
{ 28181, 10, -4 },
{ 111415, 10, -4 },
{ 38548, 10, -4 },
{ 112122, 10, -4 },
{ 105219, 10, -4 },
{ 29438, 10, -4 },
{ 33381, 10, -4 },
{ 112371, 10, -4 },
{ 114802, 10, -4 },
{ 29229, 10, -4 },
{ 26668, 10, -4 },
{ 103777, 10, -4 },
{ 37961, 10, -4 },
{ 132805, 10, -4 },
{ 135075, 10, -4 },
{ 126605, 10, -4 },
{ 25637, 10, -4 },
{ 19399, 10, -4 },
{ 25561, 10, -4 },
{ 139145, 10, -4 },
{ 49739, 10, -4 },
{ 132245, 10, -4 },
{ 64841, 10, -4 },
{ 115676, 10, -4 },
{ 24452, 10, -4 },
{ 121276, 10, -4 },
{ 115058, 10, -4 },
{ 2, 10, 0 },
{ 26063, 10, -4 },
{ 135676, 10, -4 },
{ 144145, 10, -4 },
{ 146415, 10, -4 },
{ 38855, 10, -4 },
{ 30372, 10, -4 },
{ 32589, 10, -4 }
},
y {
{ 18161, 10, -4 },
{ -18813, 10, -4 },
{ -10438, 10, -4 },
{ -35446, 10, -4 },
{ -1839, 10, -4 },
{ -3194, 10, -3 },
{ 35482, 10, -4 },
{ -18707, 10, -4 },
{ -31887, 10, -4 },
{ -13971, 10, -4 },
{ 18161, 10, -4 },
{ -5557, 10, -4 },
{ 54142, 10, -4 },
{ 5037, 10, -4 },
{ 4761, 10, -4 },
{ -51057, 10, -4 },
{ 28161, 10, -4 },
{ -28915, 10, -4 },
{ 35482, 10, -4 },
{ 11293, 10, -4 },
{ -19941, 10, -4 },
{ -25589, 10, -4 },
{ 3161, 10, -4 },
{ -49649, 10, -4 },
{ -1839, 10, -4 },
{ -44164, 10, -4 },
{ 13161, 10, -4 },
{ -28813, 10, -4 },
{ 3161, 10, -4 },
{ -33858, 10, -4 },
{ 18161, 10, -4 },
{ -33968, 10, -4 },
{ 13161, 10, -4 },
{ -44276, 10, -4 },
{ 26822, 10, -4 },
{ -1376, 10, -3 },
{ 26822, 10, -4 },
{ -376, 10, -3 },
{ 35482, 10, -4 },
{ 1293, 10, -4 },
{ -20995, 10, -4 },
{ -24837, 10, -4 },
{ 44142, 10, -4 },
{ -3654, 10, -4 },
{ 2062, 10, -4 },
{ -48171, 10, -4 },
{ -25732, 10, -4 },
{ -19943, 10, -4 },
{ 44142, 10, -4 },
{ -13654, 10, -4 },
{ -4519, 10, -4 },
{ -41435, 10, -4 },
{ -35762, 10, -4 },
{ -9888, 10, -4 },
{ -4294, 10, -3 },
{ -2838, 10, -4 },
{ 49142, 10, -4 },
{ -3592, 10, -4 },
{ 26822, 10, -4 },
{ 16346, 10, -4 },
{ -4866, 10, -4 },
{ -57701, 10, -4 },
{ -92, 10, -2 },
{ -50548, 10, -4 },
{ 19361, 10, -4 },
{ -25664, 10, -4 },
{ -3039, 10, -4 },
{ -27736, 10, -4 },
{ 21261, 10, -4 },
{ -37018, 10, -4 },
{ 18987, 10, -4 },
{ 12085, 10, -4 },
{ -50058, 10, -4 },
{ -431, 10, -2 },
{ 10953, 10, -4 },
{ -57242, 10, -4 },
{ 21452, 10, -4 },
{ -10693, 10, -4 },
{ 26822, 10, -4 },
{ 2053, 10, -4 },
{ 40851, 10, -4 },
{ 4426, 10, -4 },
{ -21654, 10, -4 },
{ -27457, 10, -4 },
{ 31261, 10, -4 },
{ 33531, 10, -4 },
{ -31982, 10, -4 },
{ -22715, 10, -4 },
{ 8199, 10, -4 },
{ -3531, 10, -4 },
{ -54322, 10, -4 },
{ -42625, 10, -4 },
{ -19545, 10, -4 },
{ -1742, 10, -3 },
{ 1261, 10, -4 },
{ -36615, 10, -4 },
{ 50248, 10, -4 },
{ 46262, 10, -4 },
{ -12539, 10, -4 },
{ -19467, 10, -4 },
{ -40968, 10, -4 },
{ -33566, 10, -4 },
{ -4623, 10, -4 },
{ -11981, 10, -4 },
{ -48828, 10, -4 },
{ 3084, 10, -4 },
{ 43773, 10, -4 },
{ 52242, 10, -4 },
{ 54511, 10, -4 },
{ 2608, 10, -4 },
{ -3554, 10, -4 },
{ -9792, 10, -4 },
{ 40851, 10, -4 },
{ 1436, 10, -3 },
{ 18161, 10, -4 },
{ -11396, 10, -4 },
{ 57242, 10, -4 },
{ 5075, 10, -4 },
{ -22523, 10, -4 },
{ -13768, 10, -4 },
{ -22908, 10, -4 },
{ -31771, 10, -4 },
{ 23722, 10, -4 },
{ 21452, 10, -4 },
{ 29922, 10, -4 },
{ 21696, 10, -4 },
{ 19479, 10, -4 },
{ 10996, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
47,
48
},
aid2 {
61,
62,
63,
64,
1,
2,
5,
6,
17,
18,
1,
2,
11,
12,
19,
20,
83,
84,
13,
14,
21,
22
}
}
}
}
}
},
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 { 142, 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 22
},
{
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 14
},
{
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 6
},
{
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 '00000371F07FFC000000000000000000000000000000000000003468
81020000000000000000001E00100800000C7CF18007020802C006008000204200008008002020
0000088008000813100200C1002740000790009F0003F0700F0C00000000000000000080001408
00A000000000000000'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 "(1R,3S,4S,5R,6S,8R,14R,15S,17R,18R,19S,20R,22S,28S)-6,14,2
0,28-tetraamino-5,19-bis[[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)
tetrahydropyran-2-yl]oxy]-2,16,29,30-tetraoxa-9,23-diazapentacyclo[23.3.1.111,
15.03,8.017,22]triaconta-11,25-diene-4,18-diol"
},
{
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 "(1R,3S,4S,5R,6S,8R,14R,15S,17R,18R,19S,20R,22S,28S)-6,14,2
0,28-tetraamino-5,19-bis[[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)
-2-oxanyl]oxy]-2,16,29,30-tetraoxa-9,23-diazapentacyclo[23.3.1.111,15.03,8.017
,22]triaconta-11,25-diene-4,18-diol"
},
{
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 "(1R,3S,4S,5R,6S,8R,14R,15S,17R,18R,19S,20R,22S,28S)-6,14,20,28-tetraamino-5,19-bis[[(2R,3R,4R,5
R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy]-2,16,29,30-tetr
aoxa-9,23-diazapentacyclo[23.3.1.111,15.03,8.017,22
]triaconta-11,25-diene-4,18-diol"
},
{
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 "(1R,3S,4S,5R,6S,8R,14R,15S,17R,18R,19S,20R,22S,28S)-6,14,2
0,28-tetraamino-5,19-bis[[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)
oxan-2-yl]oxy]-2,16,29,30-tetraoxa-9,23-diazapentacyclo[23.3.1.111,15.03,8.017
,22]triaconta-11,25-diene-4,18-diol"
},
{
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 "(1R,3S,4S,5R,6S,8R,14R,15S,17R,18R,19S,20R,22S,28S)-6,14,2
0,28-tetrakis(azanyl)-5,19-bis[[(2R,3R,4R,5R)-5-methyl-4-(methylamino)-3,5-bis
(oxidanyl)oxan-2-yl]oxy]-2,16,29,30-tetraoxa-9,23-diazapentacyclo[23.3.1.111,1
5.03,8.017,22]triaconta-11,25-diene-4,18-diol"
},
{
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 "(1R,3S,4S,5R,6S,8R,14R,15S,17R,18R,19S,20R,22S,28S)-6,14,2
0,28-tetraamino-5,19-bis[[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)
tetrahydropyran-2-yl]oxy]-2,16,29,30-tetraoxa-9,23-diazapentacyclo[23.3.1.111,
15.03,8.017,22]triaconta-11,25-diene-4,18-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C38H68N8O14/c1-37(51)13-53-35(25(49)31(37)43-3)57
-27-19(41)9-21-29(23(27)47)59-33-17(39)7-5-16(55-33)12-46-22-10-20(42)28(58-36
-26(50)32(44-4)38(2,52)14-54-36)24(48)30(22)60-34-18(40)8-6-15(56-34)11-45-21/
h5-6,17-36,43-52H,7-14,39-42H2,1-4H3/t17-,18+,19-,20+,21+,22-,23-,24+,25-,26-,
27+,28-,29-,30+,31-,32-,33-,34+,35-,36-,37+,38+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OKOKZZJAIDZBIZ-LCUGQODWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -77, 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 "860.48549887"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C38H68N8O14"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "861.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(COC(C(C1NC)O)OC2C(CC3C(C2O)OC4C(CC=C(O4)CNC5CC(C(C(C5O
C6C(CC=C(O6)CN3)N)O)OC7C(C(C(CO7)(C)O)NC)O)N)N)N)O"
},
{
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@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@H]3[C
@H]([C@@H]2O)O[C@@H]4[C@@H](CC=C(O4)CN[C@@H]5C[C@@H]([C@H]([C@@H]([C@H]5O[C@H]
6[C@H](CC=C(O6)CN3)N)O)O[C@@H]7[C@@H]([C@H]([C@@](CO7)(C)O)NC)O)N)N)N)O"
},
{
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 { 347, 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 "860.48549887"
}
},
count {
heavy-atom 60,
atom-chiral 22,
atom-chiral-def 22,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}