PC-Compounds ::= {
{
id {
id cid 23724510
},
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,
184,
185,
186,
187,
188,
189,
190,
191,
192,
193,
194,
195,
196,
197,
198,
199,
200,
201,
202,
203,
204,
205,
206,
207,
208,
209,
210,
211,
212,
213,
214,
215,
216,
217,
218,
219,
220,
221,
222,
223,
224,
225,
226,
227,
228,
229,
230,
231,
232,
233,
234,
235,
236,
237,
238
},
element {
s,
s,
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,
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,
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,
h,
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,
2,
2,
3,
4,
5,
6,
6,
9,
10,
11,
12,
12,
13,
14,
15,
15,
16,
17,
18,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
35,
35,
35,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
45,
46,
46,
46,
47,
47,
48,
50,
50,
51,
51,
51,
52,
52,
53,
53,
53,
54,
54,
55,
55,
55,
56,
56,
56,
57,
57,
57,
60,
60,
60,
61,
61,
61,
62,
62,
63,
63,
63,
64,
65,
65,
66,
66,
66,
67,
67,
68,
68,
68,
69,
69,
70,
72,
72,
72,
73,
74,
74,
74,
75,
75,
76,
76,
77,
77,
78,
78,
78,
79,
79,
79,
80,
80,
81,
81,
82,
82,
83,
83,
84,
84,
84,
85,
85,
85,
86,
86,
86,
87,
87,
87,
88,
89,
89,
89,
91,
91,
92,
92,
93,
93,
93,
94,
94,
94,
96,
97,
97,
98,
98,
99,
99,
99,
100,
100,
100,
101,
102,
102,
103,
103,
103,
104,
104,
104,
105,
105,
105,
106,
108,
109,
109,
109,
110,
110,
111,
112,
112,
112,
113,
113,
114,
115,
115,
116,
116,
117,
118,
118,
119,
119,
120,
120,
120,
121
},
aid2 {
36,
42,
7,
8,
51,
57,
45,
48,
49,
59,
68,
58,
59,
64,
71,
89,
70,
71,
88,
96,
95,
106,
107,
108,
110,
230,
114,
238,
39,
40,
41,
44,
46,
48,
52,
54,
64,
50,
58,
63,
49,
60,
151,
56,
67,
70,
65,
78,
79,
77,
95,
195,
73,
96,
90,
104,
105,
92,
108,
215,
107,
112,
224,
111,
119,
36,
37,
38,
122,
39,
123,
40,
124,
125,
41,
126,
127,
128,
129,
130,
131,
132,
133,
43,
134,
135,
44,
45,
136,
137,
138,
47,
47,
49,
139,
140,
141,
50,
55,
142,
52,
53,
143,
59,
144,
54,
145,
146,
147,
148,
62,
149,
150,
58,
61,
154,
65,
152,
153,
69,
71,
155,
66,
156,
157,
75,
76,
158,
159,
160,
73,
161,
162,
67,
163,
164,
165,
166,
72,
74,
167,
80,
81,
77,
84,
85,
168,
88,
86,
91,
169,
82,
170,
83,
171,
87,
172,
93,
173,
174,
94,
175,
176,
97,
177,
98,
178,
90,
179,
90,
180,
181,
182,
183,
184,
185,
186,
187,
188,
189,
99,
190,
191,
192,
92,
100,
193,
102,
194,
95,
196,
197,
198,
199,
200,
201,
202,
103,
101,
203,
101,
204,
205,
206,
207,
208,
209,
210,
211,
107,
212,
106,
213,
214,
216,
217,
218,
219,
220,
221,
109,
111,
110,
222,
223,
113,
225,
114,
115,
226,
227,
116,
228,
118,
117,
229,
117,
120,
231,
121,
232,
121,
233,
234,
235,
236,
237
},
order {
single,
single,
double,
double,
single,
single,
double,
double,
double,
single,
single,
double,
double,
double,
single,
single,
double,
double,
single,
single,
double,
double,
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,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
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,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 36,
above 1,
top 35,
bottom 39,
below 123,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 42,
top 44,
bottom 45,
below 136,
parity any,
type tetrahedral
},
tetrahedral {
center 46,
above 23,
top 47,
bottom 49,
below 139,
parity any,
type tetrahedral
},
tetrahedral {
center 50,
above 25,
top 55,
bottom 48,
below 142,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 2,
top 52,
bottom 53,
below 143,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 24,
top 51,
bottom 59,
below 144,
parity any,
type tetrahedral
},
tetrahedral {
center 56,
above 27,
top 61,
bottom 58,
below 154,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 26,
top 69,
bottom 71,
below 155,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 6,
top 74,
bottom 72,
below 167,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 74,
above 68,
top 91,
bottom 86,
below 169,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 77,
above 29,
top 70,
bottom 87,
below 172,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 89,
above 12,
top 92,
bottom 100,
below 193,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 92,
above 32,
top 89,
bottom 95,
below 196,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 110,
above 20,
top 109,
bottom 113,
below 225,
parity clockwise,
type tetrahedral
},
planar {
left 91,
ltop 74,
lbottom 194,
right 102,
rtop 212,
rbottom 107,
parity opposite,
type planar
},
planar {
left 113,
ltop 110,
lbottom 228,
right 116,
rtop 120,
rbottom 117,
parity opposite,
type planar
},
planar {
left 115,
ltop 112,
lbottom 229,
right 117,
rtop 231,
rbottom 116,
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,
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,
184,
185,
186,
187,
188,
189,
190,
191,
192,
193,
194,
195,
196,
197,
198,
199,
200,
201,
202,
203,
204,
205,
206,
207,
208,
209,
210,
211,
212,
213,
214,
215,
216,
217,
218,
219,
220,
221,
222,
223,
224,
225,
226,
227,
228,
229,
230,
231,
232,
233,
234,
235,
236,
237,
238
},
conformers {
{
x {
{ 44174, 10, -4 },
{ 47557, 10, -4 },
{ 42922, 10, -4 },
{ 79437, 10, -4 },
{ 88097, 10, -4 },
{ 38255, 10, -4 },
{ 4168, 10, -3 },
{ 55648, 10, -4 },
{ 96757, 10, -4 },
{ 3441, 10, -3 },
{ 66972, 10, -4 },
{ 77848, 10, -4 },
{ 124072, 10, -4 },
{ 64688, 10, -4 },
{ 94354, 10, -4 },
{ 108405, 10, -4 },
{ 127035, 10, -4 },
{ 55375, 10, -4 },
{ 106753, 10, -4 },
{ 131505, 10, -4 },
{ 7701, 10, -3 },
{ 25829, 10, -4 },
{ 70776, 10, -4 },
{ 58435, 10, -4 },
{ 88097, 10, -4 },
{ 79437, 10, -4 },
{ 114078, 10, -4 },
{ 22242, 10, -4 },
{ 111649, 10, -4 },
{ 92422, 10, -4 },
{ 96757, 10, -4 },
{ 90751, 10, -4 },
{ 70947, 10, -4 },
{ 991, 10, -2 },
{ 30862, 10, -4 },
{ 35533, 10, -4 },
{ 18699, 10, -4 },
{ 45662, 10, -4 },
{ 25864, 10, -4 },
{ 13666, 10, -4 },
{ 46495, 10, -4 },
{ 44136, 10, -4 },
{ 52776, 10, -4 },
{ 61837, 10, -4 },
{ 52776, 10, -4 },
{ 70776, 10, -4 },
{ 61837, 10, -4 },
{ 79437, 10, -4 },
{ 79437, 10, -4 },
{ 88097, 10, -4 },
{ 53435, 10, -4 },
{ 50345, 10, -4 },
{ 63435, 10, -4 },
{ 66525, 10, -4 },
{ 96757, 10, -4 },
{ 105418, 10, -4 },
{ 39467, 10, -4 },
{ 96757, 10, -4 },
{ 42936, 10, -4 },
{ 70776, 10, -4 },
{ 10751, 10, -3 },
{ 96757, 10, -4 },
{ 79437, 10, -4 },
{ 69308, 10, -4 },
{ 30332, 10, -4 },
{ 117397, 10, -4 },
{ 121448, 10, -4 },
{ 36654, 10, -4 },
{ 60928, 10, -4 },
{ 114078, 10, -4 },
{ 70776, 10, -4 },
{ 26654, 10, -4 },
{ 80928, 10, -4 },
{ 38252, 10, -4 },
{ 105418, 10, -4 },
{ 88097, 10, -4 },
{ 109061, 10, -4 },
{ 23287, 10, -4 },
{ 13106, 10, -4 },
{ 57508, 10, -4 },
{ 54501, 10, -4 },
{ 105418, 10, -4 },
{ 88097, 10, -4 },
{ 21655, 10, -4 },
{ 21652, 10, -4 },
{ 28627, 10, -4 },
{ 99063, 10, -4 },
{ 8484, 10, -3 },
{ 87507, 10, -4 },
{ 96757, 10, -4 },
{ 4293, 10, -3 },
{ 94578, 10, -4 },
{ 15197, 10, -4 },
{ 5016, 10, -4 },
{ 104578, 10, -4 },
{ 102929, 10, -4 },
{ 4766, 10, -3 },
{ 44652, 10, -4 },
{ 94251, 10, -4 },
{ 90095, 10, -4 },
{ 41232, 10, -4 },
{ 50336, 10, -4 },
{ 111658, 10, -4 },
{ 105418, 10, -4 },
{ 88097, 10, -4 },
{ 117954, 10, -4 },
{ 59915, 10, -4 },
{ 96839, 10, -4 },
{ 121344, 10, -4 },
{ 121574, 10, -4 },
{ 93012, 10, -4 },
{ 82603, 10, -4 },
{ 118626, 10, -4 },
{ 83097, 10, -4 },
{ 94008, 10, -4 },
{ 112722, 10, -4 },
{ 104306, 10, -4 },
{ 79271, 10, -4 },
{ 95273, 10, -4 },
{ 120576, 10, -4 },
{ 85358, 10, -4 },
{ 32315, 10, -4 },
{ 347, 10, -2 },
{ 22125, 10, -4 },
{ 13435, 10, -4 },
{ 51829, 10, -4 },
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props {
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urn {
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value binary '00000371F07FFE00600000000000000000000000000162C580003C78
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release "2021.10.14"
},
value sval "(6R,10R,11R,12E,17E,19E,21S)-6-[2-(diethylamino)ethylsulfo
nyl]-21-hydroxy-10-isopropyl-11,19-dimethyl-9,26-dioxa-3,15,28-triazatricyclo[
23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,23-tetrone;N-[(3S,6
S,12R,15S,16R,19S)-3-[[4-(dimethylamino)phenyl]methyl]-12-ethyl-4,16-dimethyl-
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-pyridine-2-carboxamide"
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{
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value sval "N-[(3S,6S,12R,15S,16R,19S)-25-[[[(3S)-1-azabicyclo[2.2.2]o
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20.4.0.06,10]hexacosan-15-yl]-3-hydroxy-2-pyridinecarboxamide;(6R,10R,11R,12E,
17E,19E,21S)-6-[2-(diethylamino)ethylsulfonyl]-21-hydroxy-11,19-dimethyl-10-pr
opan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,1
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},
{
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},
value sval "N-[(3S,6S,12R,15S,16
R,19S)-25-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]sulfanylmethy
l]-3-[[4-(dimethylamino)phenyl]methyl]-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,
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I>R,12E,17E,19E,21S)-6-[2-(diethylamino)ethyls
ulfonyl]-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9,26-dioxa-3,15,28-triazatri
cyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,23
-tetrone"
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{
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},
value sval "N-[(3S,6S,12R,15S,16R,19S)-25-[[(3S)-1-azabicyclo[2.2.2]oc
tan-3-yl]sulfanylmethyl]-3-[[4-(dimethylamino)phenyl]methyl]-12-ethyl-4,16-dim
ethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentazatricycl
o[20.4.0.06,10]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide;(6R,10R,11R,12
E,17E,19E,21S)-6-[2-(diethylamino)ethylsulfonyl]-21-hydroxy-11,19-dimethyl-10-
propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17
,19,25(28)-pentaene-2,8,14,23-tetrone"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
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source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(3S,6S,12R,15S,16R,19S)-25-[[(3S)-1-azabicyclo[2.2.2]oc
tan-3-yl]sulfanylmethyl]-3-[[4-(dimethylamino)phenyl]methyl]-12-ethyl-4,16-dim
ethyl-2,5,11,14,18,21,24-heptakis(oxidanylidene)-19-phenyl-17-oxa-1,4,10,13,20
-pentazatricyclo[20.4.0.06,10]hexacosan-15-yl]-3-oxidanyl-pyridine-2-carboxami
de;(6R,10R,11R,12E,17E,19E,21S)-6-[2-(diethylamino)ethylsulfonyl]-11,19-dimeth
yl-21-oxidanyl-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.03,7]oc
tacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,23-tetrone"
},
{
urn {
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name "Traditional",
datatype string,
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release "2021.10.14"
},
value sval "(6R,10R,11R,12E,17E,19E,21S)-6-[2-(diethylamino)ethylsulfo
nyl]-21-hydroxy-10-isopropyl-11,19-dimethyl-9,26-dioxa-3,15,28-triazatricyclo[
23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,23-diquinone;N-[(3S
,6S,12R,15S,16R,19S)-3-[4-(dimethylamino)benzyl]-12-ethyl-2,5,11,14,18,21,24-h
eptaketo-4,16-dimethyl-19-phenyl-25-[[[(3S)-quinuclidin-3-yl]thio]methyl]-17-o
xa-1,4,10,13,20-pentazatricyclo[20.4.0.06,10]hexacosan-15-yl]-3-hydroxy-picoli
namide"
},
{
urn {
label "InChI",
name "Standard",
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version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C53H67N9O10S.C34H50N4O9S/c1-6-37-50(68)61-23-11-1
4-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-2
9-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)7
2-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46;1-7-37(8-2)16-17-48(44,
45)28-13-15-38-31(28)34(43)47-32(22(3)4)24(6)11-12-29(41)35-14-9-10-23(5)18-25
(39)19-26(40)20-30-36-27(21-46-30)33(38)42/h7-10,12-13,15-19,22,31,33,35,37-40
,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65);9-12,18,21-
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},
value sval "PPKJUHVNTMYXOD-HVWWIRKTSA-N"
},
{
urn {
label "Mass",
name "Exact",
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software "PubChem",
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},
value sval "1711.80301090"
},
{
urn {
label "Molecular Formula",
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version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C87H117N13O19S2"
},
{
urn {
label "Molecular Weight",
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version "2.2",
software "PubChem",
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},
value sval "1713.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CC(C(=O)CC3C(=O)NC(C(=O)OC
(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CSC6CN7CCC6CC7)CC8=CC=C(C=C8)N(C
)C)C.CCN(CC)CCS(=O)(=O)C1CCN2C1C(=O)OC(C(C=CC(=O)NCC=CC(=CC(CC(=O)CC3=NC(=CO3)
C2=O)O)C)C)C(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC[C@@H]1C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3CC(C(=O)CC3C(
=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CS[C@
@H]6CN7CCC6CC7)CC8=CC=C(C=C8)N(C)C)C.CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C1C(=O)O[C@@
H]([C@@H](/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)CC3=NC(=CO3)C2=O)O)/C)C)C(C)C"
},
{
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 { 441, 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 "1711.80301090"
}
},
count {
heavy-atom 121,
atom-chiral 14,
atom-chiral-def 11,
atom-chiral-undef 3,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers 1000
}
}
}