PC-Compounds ::= {
{
id {
id cid 202223
},
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,
o,
n,
n,
n,
n,
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
}
},
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,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
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,
37,
38,
38,
38,
39,
39,
39,
40,
40,
41,
42,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48,
49,
49,
49,
50,
50,
50,
51,
52,
52,
53,
53,
54,
54,
55,
55,
56,
56,
57,
57,
58,
58,
59,
60,
60,
61,
61,
62,
62,
62,
63,
63,
64,
64,
65,
65,
66,
66,
67,
67,
68,
68,
69,
69,
70,
70,
70,
71,
71,
72,
73,
73,
74,
74,
76,
76,
76,
80,
80,
80
},
aid2 {
41,
42,
41,
43,
40,
55,
49,
51,
51,
60,
39,
110,
50,
64,
55,
66,
45,
118,
46,
120,
47,
122,
64,
71,
52,
123,
54,
124,
56,
127,
57,
128,
58,
129,
63,
131,
65,
134,
68,
138,
69,
139,
72,
73,
143,
74,
152,
44,
75,
48,
77,
61,
76,
121,
53,
78,
59,
79,
67,
80,
130,
75,
144,
145,
75,
146,
147,
77,
148,
149,
77,
150,
151,
78,
153,
154,
78,
155,
156,
79,
157,
158,
79,
159,
160,
40,
43,
56,
41,
81,
82,
44,
45,
83,
62,
84,
46,
85,
47,
86,
48,
87,
48,
88,
90,
53,
54,
89,
51,
52,
91,
92,
60,
72,
57,
93,
58,
94,
61,
95,
96,
97,
59,
98,
59,
99,
100,
70,
101,
63,
102,
103,
104,
105,
65,
106,
67,
107,
66,
108,
73,
109,
68,
111,
69,
112,
71,
113,
114,
115,
116,
74,
117,
119,
125,
126,
132,
133,
135,
136,
137,
140,
141,
142
},
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,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 39,
above 6,
top 40,
bottom 43,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 3,
top 41,
bottom 39,
below 81,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 1,
top 40,
bottom 2,
below 82,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 1,
top 45,
bottom 44,
below 83,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 2,
top 62,
bottom 39,
below 84,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 25,
top 46,
bottom 42,
below 85,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 9,
top 42,
bottom 47,
below 86,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 10,
top 44,
bottom 48,
below 87,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 11,
top 48,
bottom 45,
below 88,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 26,
top 47,
bottom 46,
below 90,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 4,
top 54,
bottom 53,
below 89,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 7,
top 51,
bottom 52,
below 91,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 4,
top 50,
bottom 5,
below 92,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 13,
top 50,
bottom 60,
below 72,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 28,
top 57,
bottom 49,
below 93,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 14,
top 49,
bottom 58,
below 94,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 3,
top 61,
bottom 8,
below 95,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 16,
top 53,
bottom 59,
below 98,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 17,
top 59,
bottom 54,
below 99,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 29,
top 58,
bottom 57,
below 100,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 5,
top 70,
bottom 52,
below 101,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 27,
top 63,
bottom 55,
below 102,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 18,
top 61,
bottom 65,
below 106,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 7,
top 67,
bottom 12,
below 107,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 19,
top 66,
bottom 63,
below 108,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 8,
top 73,
bottom 65,
below 109,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 30,
top 68,
bottom 64,
below 111,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 20,
top 67,
bottom 69,
below 112,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 69,
above 21,
top 71,
bottom 68,
below 113,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 71,
above 12,
top 74,
bottom 69,
below 117,
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 {
{ 58348, 10, -4 },
{ 45747, 10, -4 },
{ 40747, 10, -4 },
{ 54266, 10, -4 },
{ 72062, 10, -4 },
{ 26779, 10, -4 },
{ 5654, 10, -3 },
{ 23426, 10, -4 },
{ 77369, 10, -4 },
{ 72523, 10, -4 },
{ 92232, 10, -4 },
{ 6813, 10, -3 },
{ 71674, 10, -4 },
{ 71587, 10, -4 },
{ 21067, 10, -4 },
{ 36946, 10, -4 },
{ 71587, 10, -4 },
{ 23426, 10, -4 },
{ 6106, 10, -4 },
{ 45836, 10, -4 },
{ 64857, 10, -4 },
{ 82414, 10, -4 },
{ 6106, 10, -4 },
{ 87151, 10, -4 },
{ 54189, 10, -4 },
{ 88073, 10, -4 },
{ 40747, 10, -4 },
{ 36946, 10, -4 },
{ 54266, 10, -4 },
{ 41678, 10, -4 },
{ 426, 10, -2 },
{ 56805, 10, -4 },
{ 100945, 10, -4 },
{ 104546, 10, -4 },
{ 21946, 10, -4 },
{ 21946, 10, -4 },
{ 54266, 10, -4 },
{ 69266, 10, -4 },
{ 32657, 10, -4 },
{ 40747, 10, -4 },
{ 48837, 10, -4 },
{ 65779, 10, -4 },
{ 35747, 10, -4 },
{ 637, 10, -2 },
{ 7529, 10, -3 },
{ 71131, 10, -4 },
{ 82721, 10, -4 },
{ 80642, 10, -4 },
{ 54266, 10, -4 },
{ 63972, 10, -4 },
{ 62927, 10, -4 },
{ 73753, 10, -4 },
{ 45606, 10, -4 },
{ 62927, 10, -4 },
{ 32087, 10, -4 },
{ 23146, 10, -4 },
{ 45606, 10, -4 },
{ 62927, 10, -4 },
{ 54266, 10, -4 },
{ 78753, 10, -4 },
{ 32087, 10, -4 },
{ 29869, 10, -4 },
{ 23426, 10, -4 },
{ 5862, 10, -3 },
{ 14766, 10, -4 },
{ 14766, 10, -4 },
{ 51188, 10, -4 },
{ 53267, 10, -4 },
{ 62778, 10, -4 },
{ 88699, 10, -4 },
{ 70209, 10, -4 },
{ 82414, 10, -4 },
{ 6106, 10, -4 },
{ 7972, 10, -3 },
{ 5211, 10, -3 },
{ 40747, 10, -4 },
{ 97855, 10, -4 },
{ 26946, 10, -4 },
{ 59266, 10, -4 },
{ 34246, 10, -4 },
{ 46271, 10, -4 },
{ 49807, 10, -4 },
{ 67068, 10, -4 },
{ 38562, 10, -4 },
{ 59092, 10, -4 },
{ 81186, 10, -4 },
{ 65657, 10, -4 },
{ 87328, 10, -4 },
{ 59636, 10, -4 },
{ 79353, 10, -4 },
{ 65577, 10, -4 },
{ 63251, 10, -4 },
{ 45606, 10, -4 },
{ 68296, 10, -4 },
{ 32087, 10, -4 },
{ 1695, 10, -3 },
{ 22283, 10, -4 },
{ 45606, 10, -4 },
{ 62927, 10, -4 },
{ 48897, 10, -4 },
{ 80975, 10, -4 },
{ 37456, 10, -4 },
{ 34885, 10, -4 },
{ 26225, 10, -4 },
{ 24853, 10, -4 },
{ 28796, 10, -4 },
{ 52723, 10, -4 },
{ 14766, 10, -4 },
{ 14766, 10, -4 },
{ 29301, 10, -4 },
{ 46581, 10, -4 },
{ 54556, 10, -4 },
{ 68674, 10, -4 },
{ 88051, 10, -4 },
{ 94865, 10, -4 },
{ 89347, 10, -4 },
{ 74817, 10, -4 },
{ 83265, 10, -4 },
{ 87783, 10, -4 },
{ 78272, 10, -4 },
{ 46116, 10, -4 },
{ 93521, 10, -4 },
{ 65778, 10, -4 },
{ 76956, 10, -4 },
{ 0, 10, 0 },
{ 3985, 10, -4 },
{ 1517, 10, -3 },
{ 36946, 10, -4 },
{ 76956, 10, -4 },
{ 40388, 10, -4 },
{ 18057, 10, -4 },
{ 84606, 10, -4 },
{ 76809, 10, -4 },
{ 736, 10, -4 },
{ 34547, 10, -4 },
{ 40747, 10, -4 },
{ 46947, 10, -4 },
{ 47125, 10, -4 },
{ 70754, 10, -4 },
{ 38395, 10, -4 },
{ 29639, 10, -4 },
{ 30098, 10, -4 },
{ 736, 10, -4 },
{ 41311, 10, -4 },
{ 37992, 10, -4 },
{ 53519, 10, -4 },
{ 63001, 10, -4 },
{ 10701, 10, -3 },
{ 96796, 10, -4 },
{ 110611, 10, -4 },
{ 10263, 10, -3 },
{ 93048, 10, -4 },
{ 15746, 10, -4 },
{ 25046, 10, -4 },
{ 15746, 10, -4 },
{ 25046, 10, -4 },
{ 48066, 10, -4 },
{ 57366, 10, -4 },
{ 72366, 10, -4 },
{ 72366, 10, -4 }
},
y {
{ 48988, 10, -4 },
{ 61588, 10, -4 },
{ 362, 10, -2 },
{ 175109, 10, -4 },
{ 176042, 10, -4 },
{ 43988, 10, -4 },
{ 196746, 10, -4 },
{ 362, 10, -2 },
{ 42807, 10, -4 },
{ 82055, 10, -4 },
{ 5619, 10, -3 },
{ 209618, 10, -4 },
{ 201915, 10, -4 },
{ 165109, 10, -4 },
{ 6495, 10, -3 },
{ 145109, 10, -4 },
{ 145109, 10, -4 },
{ 62, 10, -2 },
{ 162, 10, -2 },
{ 229691, 10, -4 },
{ 235872, 10, -4 },
{ 207134, 10, -4 },
{ 462, 10, -2 },
{ 215798, 10, -4 },
{ 68551, 10, -4 },
{ 75753, 10, -4 },
{ 162, 10, -2 },
{ 165109, 10, -4 },
{ 135109, 10, -4 },
{ 210129, 10, -4 },
{ 81422, 10, -4 },
{ 87162, 10, -4 },
{ 87343, 10, -4 },
{ 70401, 10, -4 },
{ 17377, 10, -3 },
{ 156449, 10, -4 },
{ 117789, 10, -4 },
{ 126449, 10, -4 },
{ 52078, 10, -4 },
{ 462, 10, -2 },
{ 52078, 10, -4 },
{ 55679, 10, -4 },
{ 61588, 10, -4 },
{ 6546, 10, -3 },
{ 52589, 10, -4 },
{ 72152, 10, -4 },
{ 5928, 10, -3 },
{ 69062, 10, -4 },
{ 165109, 10, -4 },
{ 190055, 10, -4 },
{ 180109, 10, -4 },
{ 192134, 10, -4 },
{ 160109, 10, -4 },
{ 160109, 10, -4 },
{ 312, 10, -2 },
{ 55168, 10, -4 },
{ 150109, 10, -4 },
{ 150109, 10, -4 },
{ 145109, 10, -4 },
{ 183473, 10, -4 },
{ 212, 10, -2 },
{ 69679, 10, -4 },
{ 162, 10, -2 },
{ 206527, 10, -4 },
{ 212, 10, -2 },
{ 312, 10, -2 },
{ 213219, 10, -4 },
{ 223, 10, -1 },
{ 22609, 10, -3 },
{ 182428, 10, -4 },
{ 219399, 10, -4 },
{ 197134, 10, -4 },
{ 362, 10, -2 },
{ 222489, 10, -4 },
{ 78332, 10, -4 },
{ 62, 10, -2 },
{ 77832, 10, -4 },
{ 16511, 10, -3 },
{ 126449, 10, -4 },
{ 21682, 10, -3 },
{ 43385, 10, -4 },
{ 45954, 10, -4 },
{ 49614, 10, -4 },
{ 67113, 10, -4 },
{ 61312, 10, -4 },
{ 50673, 10, -4 },
{ 75062, 10, -4 },
{ 63429, 10, -4 },
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{ 131818, 10, -4 }
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style {
annotation {
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wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
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wedge-up,
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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 "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
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implementation "E_COMPLEXITY",
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source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 185, 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 30
},
{
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 25
},
{
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 18
},
{
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 '00000371F07FFE000000000000000000000000000001224000003468
81000000000000000000001E00100800000C7CF18007030802C0060028000810A4020000010000
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},
{
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 "2-[(1S,2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S
)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)tetrahydropyran-2-yl]oxy-4-fo
rmyl-4-hydroxy-5-methyl-tetrahydrofuran-2-yl]oxy-5-guanidino-3,4,6-trihydroxy-
cyclohexyl]guanidine;2-[(1S,2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6
S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)tetrahydropyran-2-yl]oxy-4-h
ydroxy-4-(hydroxymethyl)-5-methyl-tetrahydrofuran-2-yl]oxy-5-guanidino-3,4,6-t
rihydroxy-cyclohexyl]guanidine"
},
{
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 "2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[[(2R
,3R,4R,5S)-3-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino
)-2-oxanyl]oxy]-4-formyl-4-hydroxy-5-methyl-2-oxolanyl]oxy]-2,5,6-trihydroxycy
clohexyl]guanidine;2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[[(2R,
3R,4R,5S)-3-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)
-2-oxanyl]oxy]-4-hydroxy-4-(hydroxymethyl)-5-methyl-2-oxolanyl]oxy]-2,5,6-trih
ydroxycyclohexyl]guanidine"
},
{
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 "2-[(1R,2R,3S,4R,5R,6
S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S
)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydr
oxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl
]oxy-2,5,6-trihydroxycyclohexyl]guanidine;2-[(1R,2R,3S,4<
I>R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)
-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hyd
roxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine"
},
{
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 "2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,
3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)o
xan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycycloh
exyl]guanidine;2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R
,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2
-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycy
clohexyl]guanidine"
},
{
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 "2-[(1R,2R,3S,4R,5R,6S)-3-[bis(azanyl)methylideneamino]-4-[
(2R,3R,4R,5S)-4-(hydroxymethyl)-3-[(2S,3S,4S,5R,6S)-6-(hydroxymethyl)-3-(methy
lamino)-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-methyl-4-oxidanyl-oxolan-2-yl]oxy-2,5
,6-tris(oxidanyl)cyclohexyl]guanidine;2-[(1R,2R,3S,4R,5R,6S)-3-[bis(azanyl)met
hylideneamino]-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-6-(hydroxymethyl)-3-(methy
lamino)-4,5-bis(oxidanyl)oxan-2-yl]oxy-4-methanoyl-5-methyl-4-oxidanyl-oxolan-
2-yl]oxy-2,5,6-tris(oxidanyl)cyclohexyl]guanidine"
},
{
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 "2-[(1S,2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S
)-4,5-dihydroxy-3-(methylamino)-6-methylol-tetrahydropyran-2-yl]oxy-4-formyl-4
-hydroxy-5-methyl-tetrahydrofuran-2-yl]oxy-5-guanidino-3,4,6-trihydroxy-cycloh
exyl]guanidine;2-[(1S,2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5
-dihydroxy-3-(methylamino)-6-methylol-tetrahydropyran-2-yl]oxy-4-hydroxy-5-met
hyl-4-methylol-tetrahydrofuran-2-yl]oxy-5-guanidino-3,4,6-trihydroxy-cyclohexy
l]guanidine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H41N7O12.C21H39N7O12/c2*1-5-21(36,4-30)16(40-1
7-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22
)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28);4-18
,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t2*5-,6-,7+,8-,9-,10-,11+,1
2-,13-,14+,15+,16-,17-,18-,21+/m00/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AWBXTNNIECFIHT-XZQQZIICSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1164.54698947"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C42H80N14O24"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1165.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(
O3)CO)O)O)NC)(CO)O.CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O
3)CO)O)O)NC)(C=O)O"
},
{
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]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C
@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC
)(CO)O.C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)
O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 676, 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 "1164.54698947"
}
},
count {
heavy-atom 80,
atom-chiral 30,
atom-chiral-def 30,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}