PC-Compounds ::= {
{
id {
id cid 60196266
},
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,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
177,
178,
179,
180,
181,
182,
183
},
element {
s,
s,
s,
s,
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
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,
21,
22,
23,
24,
25,
26,
27,
28,
29,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
53,
53,
54,
54,
55,
55,
56,
56,
57,
57,
58,
58,
59,
59,
60,
60,
61,
61,
62,
62,
63,
63,
64,
64,
65,
65,
66,
66,
67,
67,
68,
68,
69,
69,
70,
70,
71,
71,
72,
72,
73,
73,
74,
74,
74,
75,
75,
75,
76,
76,
77,
77,
78,
78,
78,
79,
79,
79,
80,
80,
80,
81,
81,
81,
82,
82,
82,
83,
83,
83,
84,
84,
84,
85,
85,
85,
86,
86,
87,
87,
88,
89,
90,
90,
91,
91
},
aid2 {
20,
21,
30,
31,
22,
23,
32,
33,
24,
25,
34,
35,
26,
27,
36,
37,
28,
29,
38,
39,
50,
62,
51,
63,
56,
72,
57,
73,
54,
124,
55,
125,
62,
70,
63,
71,
64,
140,
65,
141,
68,
142,
69,
143,
72,
86,
73,
87,
174,
175,
176,
177,
178,
179,
180,
181,
182,
183,
52,
74,
112,
53,
75,
113,
58,
114,
115,
59,
116,
117,
66,
84,
138,
67,
85,
139,
76,
162,
163,
77,
164,
165,
90,
170,
171,
91,
172,
173,
52,
54,
92,
53,
55,
93,
60,
94,
61,
95,
56,
96,
57,
97,
58,
98,
59,
99,
60,
100,
61,
101,
102,
103,
104,
105,
64,
106,
65,
107,
66,
108,
67,
109,
68,
110,
69,
111,
70,
78,
71,
79,
118,
119,
120,
121,
76,
122,
77,
123,
82,
126,
127,
83,
128,
129,
80,
130,
81,
131,
132,
133,
134,
135,
136,
137,
88,
144,
145,
89,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
88,
90,
89,
91,
160,
161,
166,
167,
168,
169
},
order {
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
single,
single
}
},
stereo {
tetrahedral {
center 50,
above 6,
top 52,
bottom 54,
below 92,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 7,
top 53,
bottom 55,
below 93,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 40,
top 50,
bottom 60,
below 94,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 41,
top 51,
bottom 61,
below 95,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 10,
top 56,
bottom 50,
below 96,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 11,
top 57,
bottom 51,
below 97,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 8,
top 54,
bottom 58,
below 98,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 9,
top 55,
bottom 59,
below 99,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 42,
top 60,
bottom 56,
below 100,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 43,
top 61,
bottom 57,
below 101,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 6,
top 12,
bottom 64,
below 106,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 7,
top 13,
bottom 65,
below 107,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 14,
top 62,
bottom 66,
below 108,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 15,
top 63,
bottom 67,
below 109,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 44,
top 68,
bottom 64,
below 110,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 45,
top 69,
bottom 65,
below 111,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 16,
top 70,
bottom 66,
below 78,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 69,
above 17,
top 71,
bottom 67,
below 79,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 72,
above 8,
top 18,
bottom 76,
below 122,
parity any,
type tetrahedral
},
tetrahedral {
center 73,
above 9,
top 19,
bottom 77,
below 123,
parity any,
type tetrahedral
},
tetrahedral {
center 76,
above 46,
top 72,
bottom 80,
below 130,
parity any,
type tetrahedral
},
tetrahedral {
center 77,
above 47,
top 73,
bottom 81,
below 131,
parity any,
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,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
177,
178,
179,
180,
181,
182,
183
},
conformers {
{
x {
{ 1403, 10, -3 },
{ 89825, 10, -4 },
{ 89825, 10, -4 },
{ 89825, 10, -4 },
{ 1403, 10, -3 },
{ 9158, 10, -3 },
{ 195111, 10, -4 },
{ 74259, 10, -4 },
{ 17779, 10, -3 },
{ 74259, 10, -4 },
{ 17779, 10, -3 },
{ 74259, 10, -4 },
{ 17779, 10, -3 },
{ 9158, 10, -3 },
{ 195111, 10, -4 },
{ 55599, 10, -4 },
{ 15913, 10, -3 },
{ 74259, 10, -4 },
{ 17779, 10, -3 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 98485, 10, -4 },
{ 81164, 10, -4 },
{ 98485, 10, -4 },
{ 81164, 10, -4 },
{ 98485, 10, -4 },
{ 81164, 10, -4 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 903, 10, -3 },
{ 1903, 10, -3 },
{ 84825, 10, -4 },
{ 94825, 10, -4 },
{ 84825, 10, -4 },
{ 94825, 10, -4 },
{ 84825, 10, -4 },
{ 94825, 10, -4 },
{ 903, 10, -3 },
{ 1903, 10, -3 },
{ 1089, 10, -2 },
{ 212431, 10, -4 },
{ 96581, 10, -4 },
{ 200111, 10, -4 },
{ 74259, 10, -4 },
{ 17779, 10, -3 },
{ 54259, 10, -4 },
{ 15779, 10, -3 },
{ 69259, 10, -4 },
{ 17279, 10, -3 },
{ 9158, 10, -3 },
{ 195111, 10, -4 },
{ 10024, 10, -3 },
{ 203771, 10, -4 },
{ 8292, 10, -3 },
{ 18645, 10, -3 },
{ 8292, 10, -3 },
{ 18645, 10, -3 },
{ 9158, 10, -3 },
{ 195111, 10, -4 },
{ 10024, 10, -3 },
{ 203771, 10, -4 },
{ 8292, 10, -3 },
{ 18645, 10, -3 },
{ 8292, 10, -3 },
{ 18645, 10, -3 },
{ 74259, 10, -4 },
{ 17779, 10, -3 },
{ 65599, 10, -4 },
{ 16913, 10, -3 },
{ 65599, 10, -4 },
{ 16913, 10, -3 },
{ 6926, 10, -3 },
{ 172791, 10, -4 },
{ 11756, 10, -3 },
{ 221091, 10, -4 },
{ 59259, 10, -4 },
{ 16279, 10, -3 },
{ 60599, 10, -4 },
{ 16413, 10, -3 },
{ 5426, 10, -3 },
{ 15779, 10, -3 },
{ 126221, 10, -4 },
{ 229752, 10, -4 },
{ 8292, 10, -3 },
{ 18645, 10, -3 },
{ 69259, 10, -4 },
{ 17279, 10, -3 },
{ 5926, 10, -3 },
{ 162791, 10, -4 },
{ 74259, 10, -4 },
{ 17779, 10, -3 },
{ 96949, 10, -4 },
{ 20048, 10, -3 },
{ 105609, 10, -4 },
{ 20914, 10, -3 },
{ 8292, 10, -3 },
{ 181081, 10, -4 },
{ 8292, 10, -3 },
{ 19182, 10, -3 },
{ 87196, 10, -4 },
{ 190727, 10, -4 },
{ 10236, 10, -3 },
{ 106346, 10, -4 },
{ 205891, 10, -4 },
{ 209877, 10, -4 },
{ 88289, 10, -4 },
{ 19182, 10, -3 },
{ 8292, 10, -3 },
{ 18645, 10, -3 },
{ 6889, 10, -3 },
{ 172421, 10, -4 },
{ 1089, 10, -2 },
{ 212431, 10, -4 },
{ 10278, 10, -3 },
{ 9348, 10, -3 },
{ 206311, 10, -4 },
{ 197011, 10, -4 },
{ 59493, 10, -4 },
{ 63478, 10, -4 },
{ 163024, 10, -4 },
{ 167009, 10, -4 },
{ 6616, 10, -3 },
{ 169691, 10, -4 },
{ 6889, 10, -3 },
{ 172421, 10, -4 },
{ 113575, 10, -4 },
{ 121546, 10, -4 },
{ 217106, 10, -4 },
{ 225077, 10, -4 },
{ 53059, 10, -4 },
{ 15659, 10, -3 },
{ 65968, 10, -4 },
{ 57499, 10, -4 },
{ 5523, 10, -3 },
{ 169499, 10, -4 },
{ 16103, 10, -3 },
{ 15876, 10, -3 },
{ 6889, 10, -3 },
{ 172421, 10, -4 },
{ 96949, 10, -4 },
{ 20048, 10, -3 },
{ 52499, 10, -4 },
{ 15603, 10, -3 },
{ 4951, 10, -3 },
{ 4951, 10, -3 },
{ 153041, 10, -4 },
{ 153041, 10, -4 },
{ 129321, 10, -4 },
{ 13159, 10, -3 },
{ 123121, 10, -4 },
{ 232852, 10, -4 },
{ 235121, 10, -4 },
{ 226652, 10, -4 },
{ 8602, 10, -3 },
{ 88289, 10, -4 },
{ 7982, 10, -3 },
{ 18955, 10, -3 },
{ 19182, 10, -3 },
{ 18335, 10, -3 },
{ 5616, 10, -3 },
{ 159691, 10, -4 },
{ 48059, 10, -4 },
{ 57359, 10, -4 },
{ 15159, 10, -3 },
{ 16089, 10, -3 },
{ 79009, 10, -4 },
{ 79009, 10, -4 },
{ 18254, 10, -3 },
{ 18254, 10, -3 },
{ 72359, 10, -4 },
{ 63059, 10, -4 },
{ 17589, 10, -3 },
{ 16659, 10, -3 },
{ 28059, 10, -4 },
{ 0, 10, 0 },
{ 103854, 10, -4 },
{ 75795, 10, -4 },
{ 103854, 10, -4 },
{ 75795, 10, -4 },
{ 103854, 10, -4 },
{ 75795, 10, -4 },
{ 28059, 10, -4 },
{ 0, 10, 0 }
},
y {
{ 9684, 10, -3 },
{ 45981, 10, -4 },
{ 866, 10, -3 },
{ 83301, 10, -4 },
{ 134161, 10, -4 },
{ 190632, 10, -4 },
{ 134651, 10, -4 },
{ 160632, 10, -4 },
{ 104651, 10, -4 },
{ 180632, 10, -4 },
{ 124651, 10, -4 },
{ 190632, 10, -4 },
{ 134651, 10, -4 },
{ 210632, 10, -4 },
{ 154651, 10, -4 },
{ 205632, 10, -4 },
{ 149651, 10, -4 },
{ 143312, 10, -4 },
{ 87331, 10, -4 },
{ 10184, 10, -3 },
{ 9184, 10, -3 },
{ 50981, 10, -4 },
{ 40981, 10, -4 },
{ 1366, 10, -3 },
{ 366, 10, -3 },
{ 88301, 10, -4 },
{ 78301, 10, -4 },
{ 139161, 10, -4 },
{ 129161, 10, -4 },
{ 105501, 10, -4 },
{ 8818, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 1732, 10, -3 },
{ 0, 10, 0 },
{ 91962, 10, -4 },
{ 74641, 10, -4 },
{ 142821, 10, -4 },
{ 125501, 10, -4 },
{ 180632, 10, -4 },
{ 124651, 10, -4 },
{ 151972, 10, -4 },
{ 95992, 10, -4 },
{ 220632, 10, -4 },
{ 164651, 10, -4 },
{ 160633, 10, -4 },
{ 104652, 10, -4 },
{ 117331, 10, -4 },
{ 6135, 10, -3 },
{ 180632, 10, -4 },
{ 124651, 10, -4 },
{ 175632, 10, -4 },
{ 119651, 10, -4 },
{ 175632, 10, -4 },
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style {
annotation {
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wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
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wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
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wedge-down,
wavy,
wavy,
wavy,
wavy
},
aid1 {
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
62,
63,
64,
65,
66,
67,
68,
69,
72,
73,
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},
aid2 {
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10,
11,
8,
9,
42,
43,
6,
7,
14,
15,
44,
45,
16,
17,
8,
9,
46,
47
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
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{
urn {
label "Compound Complexity",
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value fval { 754, 10, 0 }
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{
urn {
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value ival 44
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{
urn {
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},
value ival 26
},
{
urn {
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value ival 16
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{
urn {
label "Fingerprint",
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value binary '00000371F07FFE007000000000000000000000000000000000003468
81020000000000000000001E00100800000C7CF18007020802C006808000204200308008002020
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{
urn {
label "IUPAC Name",
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release "2019.06.18"
},
value sval "(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[3-amino-6-(a
minomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxy-cyclohexox
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},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
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},
value sval "(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[3-amino-6-(a
minomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]
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},
{
urn {
label "IUPAC Name",
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datatype string,
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software "LexiChem",
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release "2019.06.18"
},
value sval "(2R,3R,4R,5R)-2-[(1S,2<
I>S,3R,4S,6R)-4-amino-3-[[3-amino-6-(aminomethyl)-3,4
-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-me
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},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[3-amino-6-(a
minomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]
oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[6-(aminomethyl)-3-az
anyl-3,4-dihydro-2H-pyran-2-yl]oxy]-4-azanyl-6-(ethylamino)-2-oxidanyl-cyclohe
xyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[3-amino-6-(a
minomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxy-cyclohexox
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},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/2C21H41N5O7.5H2O4S/c2*1-4-26-13-7-12(24)16(32-19-
11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20;5*1-5(
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},
{
urn {
label "InChIKey",
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datatype string,
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software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "AGFWIZQEWFGATK-FYIKLNIRSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1440.4380959"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C42H92N10O34S5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1441.6"
},
{
urn {
label "SMILES",
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datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCNC1CC(C(C(C1OC2C(C(C(CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)N)N
.CCNC1CC(C(C(C1OC2C(C(C(CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)N)N.OS(=O)(=O)O.OS(=O)
(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O"
},
{
urn {
label "SMILES",
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datatype string,
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software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCN[C@@H]1C[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H](
[C@@](CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)N)N.CCN[C@@H]1C[C@@H]([C@H]([C@@H]([C@H]
1O[C@@H]2[C@@H]([C@H]([C@@](CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)N)N.OS(=O)(=O)O.OS
(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O"
},
{
urn {
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},
value fval { 814, 10, 0 }
},
{
urn {
label "Weight",
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},
value sval "1440.4380959"
}
},
count {
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atom-chiral 22,
atom-chiral-def 18,
atom-chiral-undef 4,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 7,
tautomers -1
}
}
}