PC-Compounds ::= {
{
id {
id cid 23305883
},
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
},
element {
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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
},
charge {
{
aid 16,
value -1
},
{
aid 24,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
8,
9,
9,
10,
11,
12,
13,
13,
14,
15,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
32,
32,
33,
33,
34,
34,
34,
35,
35,
35,
35,
36,
37,
37,
38,
38,
39,
39,
39,
40,
40,
41,
41,
42,
42,
42,
44,
44,
45,
46,
46,
47,
47,
47,
48,
48,
48,
49,
51,
51,
52,
52,
52,
53,
54,
54,
54,
55,
55,
55,
56,
56,
56,
57,
57,
58,
58,
58,
59,
59,
59,
60,
60,
60,
61,
61,
62,
63,
64,
65,
65,
66,
66,
67,
68,
68,
68,
69,
69,
69,
70,
70,
70,
71,
71,
71,
72,
73,
73,
74,
74,
76,
76,
77,
79,
80,
81,
82,
82,
82
},
aid2 {
78,
80,
45,
46,
38,
64,
37,
119,
46,
63,
44,
131,
43,
51,
68,
49,
133,
50,
62,
64,
72,
79,
75,
79,
24,
24,
28,
29,
32,
25,
30,
91,
25,
31,
36,
62,
115,
75,
78,
149,
78,
81,
80,
26,
27,
28,
83,
84,
29,
85,
86,
87,
88,
89,
90,
31,
36,
33,
34,
92,
93,
40,
41,
47,
48,
94,
37,
38,
52,
95,
43,
39,
96,
42,
97,
44,
55,
98,
43,
49,
45,
50,
51,
56,
99,
54,
100,
53,
50,
58,
101,
102,
103,
104,
105,
106,
53,
57,
107,
108,
109,
110,
59,
60,
61,
111,
112,
113,
114,
116,
117,
118,
63,
120,
121,
122,
123,
127,
128,
129,
124,
125,
126,
66,
130,
65,
132,
69,
67,
70,
67,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
72,
73,
75,
74,
76,
145,
77,
146,
77,
147,
148,
82,
81,
150,
151,
152,
153
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
double,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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,
double,
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,
double,
single,
single,
single,
single,
double,
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 35,
above 37,
top 52,
bottom 38,
below 95,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 4,
top 35,
bottom 39,
below 96,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 3,
top 42,
bottom 35,
below 97,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 37,
top 44,
bottom 55,
below 98,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 38,
top 56,
bottom 51,
below 99,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 6,
top 54,
bottom 39,
below 100,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 2,
top 50,
bottom 5,
below 58,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 8,
top 57,
bottom 42,
below 107,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 44,
top 60,
bottom 61,
below 111,
parity clockwise,
type tetrahedral
},
planar {
left 57,
ltop 51,
lbottom 120,
right 63,
rtop 5,
rbottom 132,
parity same,
type planar
},
planar {
left 61,
ltop 54,
lbottom 130,
right 66,
rtop 67,
rbottom 134,
parity same,
type planar
},
planar {
left 65,
ltop 62,
lbottom 70,
right 67,
rtop 135,
rbottom 66,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 41607, 10, -4 },
{ 25339, 10, -4 },
{ 84346, 10, -4 },
{ 72166, 10, -4 },
{ 44677, 10, -4 },
{ 92557, 10, -4 },
{ 14581, 10, -4 },
{ 52793, 10, -4 },
{ 5539, 10, -4 },
{ 47184, 10, -4 },
{ 34332, 10, -4 },
{ 98608, 10, -4 },
{ 59498, 10, -4 },
{ 50837, 10, -4 },
{ 68158, 10, -4 },
{ 40327, 10, -4 },
{ 5434, 10, -3 },
{ 7586, 10, -3 },
{ 50024, 10, -4 },
{ 50024, 10, -4 },
{ 40135, 10, -4 },
{ 33517, 10, -4 },
{ 25427, 10, -4 },
{ 44395, 10, -4 },
{ 5586, 10, -3 },
{ 6086, 10, -3 },
{ 6086, 10, -3 },
{ 7086, 10, -3 },
{ 7086, 10, -3 },
{ 40562, 10, -4 },
{ 40562, 10, -4 },
{ 8586, 10, -3 },
{ 31901, 10, -4 },
{ 9086, 10, -3 },
{ 85156, 10, -4 },
{ 31901, 10, -4 },
{ 81806, 10, -4 },
{ 78672, 10, -4 },
{ 8829, 10, -3 },
{ 23241, 10, -4 },
{ 32062, 10, -4 },
{ 68837, 10, -4 },
{ 23241, 10, -4 },
{ 87493, 10, -4 },
{ 23082, 10, -4 },
{ 35645, 10, -4 },
{ 10086, 10, -3 },
{ 8586, 10, -3 },
{ 14141, 10, -4 },
{ 39792, 10, -4 },
{ 62352, 10, -4 },
{ 95124, 10, -4 },
{ 14061, 10, -4 },
{ 78461, 10, -4 },
{ 98277, 10, -4 },
{ 59805, 10, -4 },
{ 6315, 10, -3 },
{ 32979, 10, -4 },
{ 5381, 10, -4 },
{ 68626, 10, -4 },
{ 77664, 10, -4 },
{ 41945, 10, -4 },
{ 54916, 10, -4 },
{ 94314, 10, -4 },
{ 51367, 10, -4 },
{ 68632, 10, -4 },
{ 60398, 10, -4 },
{ 5022, 10, -3 },
{ 99989, 10, -4 },
{ 51877, 10, -4 },
{ 42177, 10, -4 },
{ 50837, 10, -4 },
{ 33517, 10, -4 },
{ 50837, 10, -4 },
{ 42177, 10, -4 },
{ 33517, 10, -4 },
{ 42177, 10, -4 },
{ 33517, 10, -4 },
{ 68158, 10, -4 },
{ 38517, 10, -4 },
{ 28517, 10, -4 },
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{ 55034, 10, -4 },
{ 61936, 10, -4 },
{ 76686, 10, -4 },
{ 69783, 10, -4 },
{ 69783, 10, -4 },
{ 76686, 10, -4 },
{ 5195, 10, -3 },
{ 91686, 10, -4 },
{ 84783, 10, -4 },
{ 9396, 10, -3 },
{ 88675, 10, -4 },
{ 79144, 10, -4 },
{ 76009, 10, -4 },
{ 92028, 10, -4 },
{ 68342, 10, -4 },
{ 93334, 10, -4 },
{ 10086, 10, -3 },
{ 10706, 10, -3 },
{ 10086, 10, -3 },
{ 8049, 10, -3 },
{ 8276, 10, -3 },
{ 91229, 10, -4 },
{ 57148, 10, -4 },
{ 9463, 10, -3 },
{ 101304, 10, -4 },
{ 95619, 10, -4 },
{ 77339, 10, -4 },
{ 98593, 10, -4 },
{ 104469, 10, -4 },
{ 97961, 10, -4 },
{ 45339, 10, -4 },
{ 57143, 10, -4 },
{ 54206, 10, -4 },
{ 62467, 10, -4 },
{ 67814, 10, -4 },
{ 68749, 10, -4 },
{ 38954, 10, -4 },
{ 31325, 10, -4 },
{ 27003, 10, -4 },
{ 67504, 10, -4 },
{ 62528, 10, -4 },
{ 69748, 10, -4 },
{ 8461, 10, -4 },
{ 0, 10, 0 },
{ 2302, 10, -4 },
{ 82768, 10, -4 },
{ 98756, 10, -4 },
{ 56269, 10, -4 },
{ 134, 10, -4 },
{ 68138, 10, -4 },
{ 60893, 10, -4 },
{ 56263, 10, -4 },
{ 48834, 10, -4 },
{ 44178, 10, -4 },
{ 105094, 10, -4 },
{ 103508, 10, -4 },
{ 94884, 10, -4 },
{ 45685, 10, -4 },
{ 52193, 10, -4 },
{ 58069, 10, -4 },
{ 28147, 10, -4 },
{ 56207, 10, -4 },
{ 28147, 10, -4 },
{ 42177, 10, -4 },
{ 28147, 10, -4 },
{ 24872, 10, -4 },
{ 73718, 10, -4 },
{ 82187, 10, -4 },
{ 79918, 10, -4 }
},
y {
{ 57078, 10, -4 },
{ 120547, 10, -4 },
{ 125183, 10, -4 },
{ 153111, 10, -4 },
{ 115259, 10, -4 },
{ 176655, 10, -4 },
{ 166345, 10, -4 },
{ 124677, 10, -4 },
{ 151376, 10, -4 },
{ 135776, 10, -4 },
{ 188339, 10, -4 },
{ 135012, 10, -4 },
{ 262, 10, -2 },
{ 412, 10, -2 },
{ 112, 10, -2 },
{ 83814, 10, -4 },
{ 73633, 10, -4 },
{ 156345, 10, -4 },
{ 164392, 10, -4 },
{ 148298, 10, -4 },
{ 17202, 10, -3 },
{ 412, 10, -2 },
{ 57078, 10, -4 },
{ 74679, 10, -4 },
{ 156345, 10, -4 },
{ 147685, 10, -4 },
{ 165005, 10, -4 },
{ 147685, 10, -4 },
{ 165005, 10, -4 },
{ 161345, 10, -4 },
{ 151345, 10, -4 },
{ 156345, 10, -4 },
{ 146345, 10, -4 },
{ 165005, 10, -4 },
{ 141029, 10, -4 },
{ 166345, 10, -4 },
{ 150451, 10, -4 },
{ 133417, 10, -4 },
{ 158064, 10, -4 },
{ 151345, 10, -4 },
{ 13593, 10, -3 },
{ 135226, 10, -4 },
{ 161345, 10, -4 },
{ 168032, 10, -4 },
{ 130652, 10, -4 },
{ 119553, 10, -4 },
{ 165005, 10, -4 },
{ 173666, 10, -4 },
{ 146277, 10, -4 },
{ 129041, 10, -4 },
{ 127614, 10, -4 },
{ 141827, 10, -4 },
{ 135861, 10, -4 },
{ 172325, 10, -4 },
{ 157553, 10, -4 },
{ 139519, 10, -4 },
{ 117645, 10, -4 },
{ 109915, 10, -4 },
{ 130894, 10, -4 },
{ 174135, 10, -4 },
{ 182293, 10, -4 },
{ 181855, 10, -4 },
{ 111971, 10, -4 },
{ 12598, 10, -3 },
{ 185205, 10, -4 },
{ 186587, 10, -4 },
{ 180912, 10, -4 },
{ 113469, 10, -4 },
{ 117747, 10, -4 },
{ 195192, 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 },
{ 141579, 10, -4 },
{ 145564, 10, -4 },
{ 167126, 10, -4 },
{ 171111, 10, -4 },
{ 145564, 10, -4 },
{ 141579, 10, -4 },
{ 171111, 10, -4 },
{ 167126, 10, -4 },
{ 170286, 10, -4 },
{ 154224, 10, -4 },
{ 150239, 10, -4 },
{ 170375, 10, -4 },
{ 135924, 10, -4 },
{ 144852, 10, -4 },
{ 127817, 10, -4 },
{ 153117, 10, -4 },
{ 141406, 10, -4 },
{ 170109, 10, -4 },
{ 171205, 10, -4 },
{ 165005, 10, -4 },
{ 158805, 10, -4 },
{ 170566, 10, -4 },
{ 179035, 10, -4 },
{ 176766, 10, -4 },
{ 130984, 10, -4 },
{ 148007, 10, -4 },
{ 142321, 10, -4 },
{ 135647, 10, -4 },
{ 166228, 10, -4 },
{ 163745, 10, -4 },
{ 157237, 10, -4 },
{ 151361, 10, -4 },
{ 16865, 10, -3 },
{ 13392, 10, -3 },
{ 142181, 10, -4 },
{ 145119, 10, -4 },
{ 157527, 10, -4 },
{ 114984, 10, -4 },
{ 108261, 10, -4 },
{ 103939, 10, -4 },
{ 111568, 10, -4 },
{ 168037, 10, -4 },
{ 175257, 10, -4 },
{ 180232, 10, -4 },
{ 125513, 10, -4 },
{ 127815, 10, -4 },
{ 136275, 10, -4 },
{ 185812, 10, -4 },
{ 176609, 10, -4 },
{ 10592, 10, -3 },
{ 148339, 10, -4 },
{ 192767, 10, -4 },
{ 174732, 10, -4 },
{ 112082, 10, -4 },
{ 107426, 10, -4 },
{ 114856, 10, -4 },
{ 121265, 10, -4 },
{ 112642, 10, -4 },
{ 114228, 10, -4 },
{ 195508, 10, -4 },
{ 201384, 10, -4 },
{ 194876, 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,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
wedge-down,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
23,
23,
33,
33,
35,
37,
38,
39,
40,
41,
42,
44,
45,
46,
49,
51,
54,
71,
71,
72,
73,
74,
76,
80
},
aid2 {
78,
80,
78,
81,
40,
41,
52,
4,
3,
55,
49,
45,
56,
6,
53,
58,
53,
8,
60,
72,
73,
74,
76,
77,
77,
81
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 229, 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 9
},
{
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 '00000371F07FBE004000000000000000000000000001624400003C60
8100000000004001D000001E04140800000D1CE1DA063F9F93D85608AD03B5F77F0282F8A9753A
3969C80DEE3CDA9C773686FD3FB67B68EFF5978CB9E7F8FFFEEEE000030800180000C000061000
300000000000000000'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 "[2-[(5-nitrothiazol-2-yl)carbamoyl]phenyl]
acetate;[(7S,9Z,11S,12S,13R,14R,15R,16R,17S,18S,19Z,21E)-2,15,17-trihydroxy-1
'-isobutyl-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,32-trioxo-spiro[8,33
-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2
,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] 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;acetic acid
[(7S,9Z,11S,12S,13R,14R,15R,16R,17S,18S,19Z,21E)-2,15,17-trihydroxy-11-methox
y-3,7,12,14,16,18,22-heptamethyl-1
'-(2-methylpropyl)-6,23,32-trioxo-13-spiro[8,33-dioxa-24,27,29-triazapentacycl
o[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4
'-piperidine]yl] ester"
},
{
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 "[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl]
acetate;[(7S,9Z,11S,12S,13R,14R,15<
I>R,16R,17S,18S,19Z,21E)-2,15,17-trihyd
roxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,3
2-trioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28
,4'-piperidine]-13-yl] 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 "[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl]
acetate;[(7S,9Z,11S,12S,13R,14R,15R,16R,17S,18S,19Z,21E)-2,15,17-trihydroxy-1
1-methoxy-3,7,12,14,16,18,22-heptamethyl-1
'-(2-methylpropyl)-6,23,32-trioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23
.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4
'-piperidine]-13-yl] 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 "[(7S,9Z,11S,12S,13R,14R,15R,16R,17S,18S,19Z,21E)-11-methox
y-3,7,12,14,16,18,22-heptamethyl-1
'-(2-methylpropyl)-2,15,17-tris(oxidanyl)-6,23,32-tris(oxidanylidene)spiro[8,3
3-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),
2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl]
ethanoate;[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;acetic acid
[(7S,9Z,11S,12S,13R,14R,15R,16R,17S,18S,19Z,21E)-2,15,17-trihydroxy-1
'-isobutyl-6,23,32-triketo-11-methoxy-3,7,12,14,16,18,22-heptamethyl-spiro[8,3
3-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),
2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C46H62N4O11.C12H9N3O5S/c1-22(2)21-50-18-16-46(17-
19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5
)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)3
5(34)49-46;1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h12-15,2
0,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57);2-6H,1H3,(H,13
,14,17)/b13-12-,20-15-,24-14+;/t23-,25-,26+,27+,30-,37-,38+,41-,45-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CUYPRVRWOANZBC-AOWVFDEDSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1153.46780038"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C58H71N7O16S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1154.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C=CC=C(C(=O)NC2=C3C(=NC4(N3)CCN(CC4)CC(C)C)C5=C(C2=O)C(
=C(C6=C5C(=O)C(O6)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)C.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 "C[C@H]1/C=C\C=C(\C(=O)NC2=C3C(=NC4(N3)CCN(CC4)CC(C)C)C5=C(
C2=O)C(=C(C6=C5C(=O)[C@](O6)(O/C=C\[C@@H]([C@@H]([C@@H]([C@@H]([C@@H]([C@@H]([
C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)/C.CC(=O)OC1=CC=CC=C1C(=O)NC2=NC=C(S2)[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 { 348, 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 "1153.46780038"
}
},
count {
heavy-atom 82,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}