PC-Compounds ::= {
{
id {
id cid 492171
},
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
},
element {
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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
},
charge {
{
aid 17,
value -1
},
{
aid 23,
value 1
}
}
},
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,
14,
14,
15,
16,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
35,
36,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
45,
45,
46,
46,
47,
47,
48,
48,
48,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
55,
56,
56,
56,
57,
57,
57,
58,
58,
58,
59,
59,
59,
60,
60,
60,
61,
61,
61,
62,
62,
62,
63,
64,
64,
65,
65,
67,
67,
68,
70,
71,
72,
73,
73,
73
},
aid2 {
69,
71,
24,
31,
27,
34,
26,
102,
31,
46,
34,
45,
47,
49,
36,
61,
35,
130,
40,
131,
42,
132,
44,
133,
49,
63,
70,
66,
70,
23,
23,
37,
41,
55,
38,
58,
59,
66,
69,
150,
69,
72,
71,
25,
26,
74,
27,
32,
75,
28,
33,
30,
76,
29,
77,
78,
37,
48,
79,
49,
50,
80,
35,
81,
82,
83,
84,
85,
86,
87,
39,
88,
38,
89,
39,
40,
51,
90,
91,
43,
92,
93,
94,
45,
95,
44,
52,
96,
44,
47,
53,
46,
97,
98,
99,
56,
100,
57,
101,
54,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
60,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
63,
64,
66,
65,
67,
146,
68,
147,
68,
148,
149,
73,
72,
151,
152,
153,
154
},
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,
double,
single,
single,
double,
double,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 24,
above 2,
top 26,
bottom 25,
below 74,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 24,
top 32,
bottom 27,
below 75,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 4,
top 24,
bottom 28,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 3,
top 25,
bottom 30,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 28,
top 48,
bottom 37,
below 79,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 27,
top 50,
bottom 49,
below 80,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 2,
top 35,
bottom 5,
below 81,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 3,
top 39,
bottom 6,
below 88,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 9,
top 31,
bottom 38,
below 89,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 8,
top 40,
bottom 39,
below 51,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 20,
top 43,
bottom 35,
below 92,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 10,
top 45,
bottom 36,
below 95,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 19,
top 44,
bottom 52,
below 96,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 11,
top 44,
bottom 47,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 12,
top 42,
bottom 41,
below 99,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 6,
top 56,
bottom 40,
below 100,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 5,
top 43,
bottom 57,
below 101,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 7,
top 42,
bottom 54,
below 103,
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,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154
},
conformers {
{
x {
{ 7131, 10, -3 },
{ 61501, 10, -4 },
{ 45221, 10, -4 },
{ 72428, 10, -4 },
{ 4418, 10, -3 },
{ 33631, 10, -4 },
{ 66501, 10, -4 },
{ 8987, 10, -4 },
{ 61501, 10, -4 },
{ 7178, 10, -4 },
{ 8648, 10, -3 },
{ 101308, 10, -4 },
{ 50979, 10, -4 },
{ 53419, 10, -4 },
{ 6208, 10, -3 },
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{ 7259, 10, -3 },
{ 58577, 10, -4 },
{ 102574, 10, -4 },
{ 4418, 10, -3 },
{ 794, 10, -2 },
{ 8749, 10, -3 },
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{ 5907, 10, -3 },
{ 76012, 10, -4 },
{ 55002, 10, -4 },
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{ 3571, 10, -3 },
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{ 18768, 10, -4 },
{ 100495, 10, -4 },
{ 4418, 10, -3 },
{ 28279, 10, -4 },
{ 16689, 10, -4 },
{ 100495, 10, -4 },
{ 85957, 10, -4 },
{ 3552, 10, -3 },
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{ 2412, 10, -3 },
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{ 76012, 10, -4 },
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{ 5907, 10, -3 },
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{ 3552, 10, -3 },
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{ 36999, 10, -4 },
{ 52841, 10, -4 },
{ 10378, 10, -3 },
{ 94831, 10, -4 },
{ 38811, 10, -4 },
{ 25368, 10, -4 },
{ 33164, 10, -4 },
{ 154, 10, -2 },
{ 106019, 10, -4 },
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{ 334, 10, -2 },
{ 100809, 10, -4 },
{ 28728, 10, -4 },
{ 3552, 10, -3 },
{ 66304, 10, -4 },
{ 70812, 10, -4 },
{ 96701, 10, -4 },
{ 105457, 10, -4 },
{ 105916, 10, -4 },
{ 4651, 10, -3 },
{ 39156, 10, -4 },
{ 43932, 10, -4 },
{ 9781, 10, -4 },
{ 13762, 10, -4 },
{ 21574, 10, -4 },
{ 112152, 10, -4 },
{ 115294, 10, -4 },
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{ 97674, 10, -4 },
{ 98895, 10, -4 },
{ 90212, 10, -4 },
{ 81151, 10, -4 },
{ 76466, 10, -4 },
{ 112574, 10, -4 },
{ 118774, 10, -4 },
{ 112574, 10, -4 },
{ 28106, 10, -4 },
{ 20752, 10, -4 },
{ 15977, 10, -4 },
{ 2996, 10, -3 },
{ 21491, 10, -4 },
{ 2376, 10, -3 },
{ 6687, 10, -3 },
{ 5889, 10, -4 },
{ 8128, 10, -3 },
{ 107373, 10, -4 },
{ 3242, 10, -3 },
{ 30151, 10, -4 },
{ 3862, 10, -3 },
{ 49741, 10, -4 },
{ 5821, 10, -3 },
{ 55941, 10, -4 },
{ 68353, 10, -4 },
{ 60167, 10, -4 },
{ 63309, 10, -4 },
{ 0, 10, 0 },
{ 398, 10, -3 },
{ 11793, 10, -4 },
{ 8477, 10, -3 },
{ 5671, 10, -3 },
{ 8477, 10, -3 },
{ 7074, 10, -3 },
{ 8477, 10, -3 },
{ 88044, 10, -4 },
{ 39199, 10, -4 },
{ 3073, 10, -3 },
{ 32999, 10, -4 }
},
y {
{ 57078, 10, -4 },
{ 144183, 10, -4 },
{ 166591, 10, -4 },
{ 140418, 10, -4 },
{ 144183, 10, -4 },
{ 179463, 10, -4 },
{ 194497, 10, -4 },
{ 164001, 10, -4 },
{ 124183, 10, -4 },
{ 178952, 10, -4 },
{ 206528, 10, -4 },
{ 198973, 10, -4 },
{ 193684, 10, -4 },
{ 262, 10, -2 },
{ 412, 10, -2 },
{ 112, 10, -2 },
{ 83814, 10, -4 },
{ 73633, 10, -4 },
{ 17367, 10, -3 },
{ 114183, 10, -4 },
{ 412, 10, -2 },
{ 57078, 10, -4 },
{ 74679, 10, -4 },
{ 152844, 10, -4 },
{ 159535, 10, -4 },
{ 149753, 10, -4 },
{ 16867, 10, -3 },
{ 150799, 10, -4 },
{ 155799, 10, -4 },
{ 17867, 10, -3 },
{ 139183, 10, -4 },
{ 153657, 10, -4 },
{ 141982, 10, -4 },
{ 169681, 10, -4 },
{ 129183, 10, -4 },
{ 16608, 10, -3 },
{ 163889, 10, -4 },
{ 124183, 10, -4 },
{ 16299, 10, -3 },
{ 175862, 10, -4 },
{ 183452, 10, -4 },
{ 196542, 10, -4 },
{ 129183, 10, -4 },
{ 191542, 10, -4 },
{ 182553, 10, -4 },
{ 139183, 10, -4 },
{ 197587, 10, -4 },
{ 148367, 10, -4 },
{ 187806, 10, -4 },
{ 18075, 10, -3 },
{ 15657, 10, -3 },
{ 187519, 10, -4 },
{ 20256, 10, -3 },
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{ 17367, 10, -3 },
{ 192335, 10, -4 },
{ 144183, 10, -4 },
{ 109183, 10, -4 },
{ 109183, 10, -4 },
{ 2116, 10, -2 },
{ 154492, 10, -4 },
{ 262, 10, -2 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 112, 10, -2 },
{ 362, 10, -2 },
{ 112, 10, -2 },
{ 62, 10, -2 },
{ 512, 10, -2 },
{ 212, 10, -2 },
{ 66588, 10, -4 },
{ 66588, 10, -4 },
{ 262, 10, -2 },
{ 151874, 10, -4 },
{ 16114, 10, -3 },
{ 163146, 10, -4 },
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{ 156695, 10, -4 },
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{ 184195, 10, -4 },
{ 136083, 10, -4 },
{ 158673, 10, -4 },
{ 150013, 10, -4 },
{ 148641, 10, -4 },
{ 13808, 10, -3 },
{ 137164, 10, -4 },
{ 145884, 10, -4 },
{ 163617, 10, -4 },
{ 122983, 10, -4 },
{ 158631, 10, -4 },
{ 166411, 10, -4 },
{ 121083, 10, -4 },
{ 157516, 10, -4 },
{ 159173, 10, -4 },
{ 181926, 10, -4 },
{ 180637, 10, -4 },
{ 13026, 10, -3 },
{ 123357, 10, -4 },
{ 191218, 10, -4 },
{ 186702, 10, -4 },
{ 145383, 10, -4 },
{ 139448, 10, -4 },
{ 200964, 10, -4 },
{ 144219, 10, -4 },
{ 14376, 10, -3 },
{ 152516, 10, -4 },
{ 186814, 10, -4 },
{ 182039, 10, -4 },
{ 174685, 10, -4 },
{ 158486, 10, -4 },
{ 150673, 10, -4 },
{ 154654, 10, -4 },
{ 181855, 10, -4 },
{ 190041, 10, -4 },
{ 193183, 10, -4 },
{ 197609, 10, -4 },
{ 206291, 10, -4 },
{ 207512, 10, -4 },
{ 2071, 10, -2 },
{ 213548, 10, -4 },
{ 16747, 10, -3 },
{ 17367, 10, -3 },
{ 17987, 10, -3 },
{ 193624, 10, -4 },
{ 198399, 10, -4 },
{ 191046, 10, -4 },
{ 149553, 10, -4 },
{ 147283, 10, -4 },
{ 138814, 10, -4 },
{ 127283, 10, -4 },
{ 185016, 10, -4 },
{ 209905, 10, -4 },
{ 197684, 10, -4 },
{ 114553, 10, -4 },
{ 106083, 10, -4 },
{ 103814, 10, -4 },
{ 103814, 10, -4 },
{ 106083, 10, -4 },
{ 114553, 10, -4 },
{ 217264, 10, -4 },
{ 214122, 10, -4 },
{ 205936, 10, -4 },
{ 156408, 10, -4 },
{ 148595, 10, -4 },
{ 152576, 10, -4 },
{ 243, 10, -2 },
{ 81, 10, -2 },
{ 81, 10, -2 },
{ 0, 10, 0 },
{ 381, 10, -2 },
{ 71604, 10, -4 },
{ 31569, 10, -4 },
{ 293, 10, -2 },
{ 20831, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
22,
22,
24,
25,
26,
27,
29,
30,
31,
34,
35,
36,
38,
40,
41,
42,
44,
45,
46,
47,
62,
62,
63,
64,
65,
67,
71
},
aid2 {
69,
71,
69,
72,
2,
32,
4,
3,
48,
50,
2,
3,
9,
8,
20,
10,
52,
11,
12,
56,
57,
54,
63,
64,
65,
67,
68,
68,
72
}
}
}
}
}
},
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 { 158, 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 21
},
{
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 6
},
{
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 11
},
{
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 '00000371F07FBE004000000000000000000000000001600000003448
8000000000000001C000001E04140800000D7CF1DA073F9F93D85608AD0231F77F0082F8A9753A
3969C80D0E3CCA9F763684BD1BB67B68EFE1939FA9A7F8FCFECE00000000000800000000000000
100000000000000000'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 "(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(
dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-3,4,10-trih
ydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl
]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one;[2-[(5-nit
rothiazol-2-yl)carbamoyl]phenyl] acetate"
},
{
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 "acetic acid
[2-[[(5-nitro-2-thiazolyl)amino]-oxomethyl]phenyl]
ester;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[[(2S,3R,4S,6R)-4-(dimethylamin
o)-3-hydroxy-6-methyl-2-oxanyl]oxy]-2-ethyl-3,4,10-trihydroxy-13-[[(2R,4R,5S,6
S)-5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl]oxy]-3,5,6,8,10,12,14-heptamethyl
-1-oxa-6-azacyclopentadecan-15-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 "(2R,3S,4R,5R,8R,10R<
/I>,11R,12S,13S,14R)-11-[(2S,3R,4
S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4
,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-metho
xy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopent
adecan-15-one;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate"
},
{
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 "(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(
dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(
2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-he
ptamethyl-1-oxa-6-azacyclopentadecan-15-one;[2-[(5-nitro-1,3-thiazol-2-yl)carb
amoyl]phenyl] acetate"
},
{
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 "(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(
dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-2-ethyl-13-[(2R,4R,5S,6S)-4-m
ethoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-3,4,
10-tris(oxidanyl)-1-oxa-6-azacyclopentadecan-15-one;[2-[(5-nitro-1,3-thiazol-2
-yl)carbamoyl]phenyl] ethanoate"
},
{
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 "acetic acid [2-[(5-nitrothiazol-2-yl)carbamoyl]phenyl]
ester;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino
)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2
R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-3,5,6,8,
10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-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/C38H72N2O12.C12H9N3O5S/c1-15-27-38(10,46)31(42)24
(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(2
3(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28;1-7(16)20-9-5-3-2-4-8(9)1
1(17)14-12-13-6-10(21-12)15(18)19/h20-33,35,41-43,45-46H,15-19H2,1-14H3;2-6H,1
H3,(H,13,14,17)/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,3
6-,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 "JBBLXXJNCMNTCN-WVVFQGGUSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1055.53481731"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C50H81N5O17S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1056.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC
)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O.CC(=O)OC1=CC=CC=C1C(=O)NC2=NC=C(S2
)[N+](=O)[O-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H](
[C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]
([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O.CC(=O)OC1=CC=CC=C1C(=O)NC2=NC=C(S
2)[N+](=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 "2021.05.07"
},
value fval { 322, 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 "1055.53481731"
}
},
count {
heavy-atom 73,
atom-chiral 18,
atom-chiral-def 18,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}