PC-Compounds ::= {
{
id {
id cid 16133414
},
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,
239,
240,
241,
242,
243,
244,
245,
246,
247,
248,
249,
250,
251,
252,
253,
254,
255,
256,
257,
258,
259,
260,
261,
262,
263,
264,
265,
266,
267,
268,
269,
270,
271,
272,
273,
274,
275,
276,
277,
278,
279,
280,
281,
282,
283,
284,
285,
286,
287,
288,
289,
290,
291,
292,
293,
294,
295,
296,
297,
298,
299,
300,
301,
302,
303,
304,
305,
306,
307,
308,
309,
310,
311,
312,
313,
314,
315,
316,
317,
318,
319,
320,
321,
322,
323,
324,
325,
326,
327,
328,
329,
330,
331,
332,
333,
334,
335,
336,
337,
338,
339,
340,
341,
342,
343,
344,
345,
346,
347,
348,
349,
350,
351,
352,
353,
354,
355,
356,
357,
358,
359,
360,
361,
362,
363,
364,
365,
366,
367,
368,
369,
370,
371,
372,
373,
374
},
element {
s,
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,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
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,
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,
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h,
h,
h,
h,
h,
h,
h,
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h,
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h,
h,
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h,
h,
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h,
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h,
h,
h,
h,
h,
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h,
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h,
h,
h,
h,
h,
h,
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h,
h,
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h,
h,
h,
h,
h,
h,
h,
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h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
3,
3,
4,
5,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
14,
15,
16,
17,
17,
18,
19,
20,
21,
21,
22,
23,
24,
25,
26,
27,
27,
28,
29,
30,
31,
32,
32,
33,
33,
34,
35,
36,
37,
37,
38,
38,
39,
40,
41,
42,
43,
44,
45,
45,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
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,
63,
63,
64,
64,
64,
65,
65,
65,
66,
66,
66,
67,
67,
67,
68,
68,
68,
69,
69,
69,
70,
70,
70,
71,
71,
71,
72,
72,
72,
73,
73,
73,
74,
74,
74,
75,
75,
75,
76,
76,
76,
77,
77,
77,
78,
78,
78,
79,
79,
79,
80,
80,
80,
81,
81,
82,
82,
82,
85,
85,
85,
86,
86,
86,
87,
87,
87,
88,
89,
89,
90,
90,
90,
91,
91,
91,
92,
92,
92,
93,
93,
95,
95,
95,
96,
96,
96,
97,
98,
98,
98,
99,
99,
100,
100,
100,
101,
101,
101,
103,
103,
104,
104,
105,
105,
105,
106,
106,
106,
107,
108,
108,
109,
109,
110,
110,
111,
111,
112,
112,
113,
113,
114,
114,
116,
116,
118,
118,
119,
119,
120,
120,
120,
121,
121,
122,
122,
123,
123,
123,
124,
126,
126,
126,
127,
128,
129,
129,
129,
130,
130,
131,
131,
133,
133,
133,
134,
134,
134,
135,
135,
135,
136,
136,
136,
138,
138,
139,
139,
139,
140,
140,
141,
141,
141,
142,
143,
143,
143,
144,
144,
144,
145,
146,
146,
146,
147,
147,
148,
148,
149,
149,
151,
151,
152,
152,
153,
153,
153,
155,
155,
155,
157,
157,
158,
158,
158,
160,
160,
161,
161,
162,
162,
162,
163,
163,
163,
164,
165,
165,
165,
166,
166,
166,
167,
167,
167,
169,
170,
170,
171,
171,
172,
172,
174,
174,
175,
177,
177,
177,
178,
178,
179,
179,
182,
182,
183,
183,
183,
184,
184,
184,
186,
186,
186,
187,
187,
187,
189,
189,
191,
191,
191,
192,
193,
193,
194,
194,
196,
196,
196,
197,
197,
197
},
aid2 {
2,
93,
106,
4,
116,
143,
6,
178,
189,
83,
84,
88,
94,
97,
102,
107,
110,
263,
115,
117,
125,
279,
127,
128,
132,
138,
301,
137,
142,
145,
150,
154,
157,
336,
156,
159,
168,
169,
172,
350,
174,
352,
173,
175,
176,
179,
354,
181,
357,
180,
181,
185,
188,
190,
192,
194,
374,
195,
78,
81,
83,
82,
88,
209,
84,
87,
210,
89,
97,
222,
94,
98,
229,
99,
107,
236,
102,
105,
237,
108,
127,
250,
109,
128,
256,
115,
123,
257,
117,
129,
264,
130,
142,
278,
132,
144,
282,
131,
145,
283,
137,
141,
286,
147,
169,
306,
148,
168,
309,
149,
175,
312,
154,
166,
313,
156,
165,
314,
159,
167,
322,
150,
323,
324,
162,
173,
329,
170,
176,
331,
171,
344,
345,
180,
187,
349,
182,
188,
351,
185,
360,
361,
186,
192,
362,
190,
191,
364,
193,
195,
367,
79,
84,
198,
80,
199,
200,
81,
201,
202,
203,
204,
83,
85,
205,
86,
206,
207,
90,
91,
208,
93,
94,
211,
89,
92,
212,
213,
214,
215,
216,
217,
218,
95,
96,
219,
220,
221,
223,
224,
225,
226,
227,
228,
99,
100,
102,
230,
101,
231,
103,
232,
233,
104,
234,
235,
111,
112,
113,
114,
110,
115,
238,
108,
239,
240,
109,
117,
241,
116,
242,
120,
243,
118,
244,
119,
245,
121,
246,
122,
247,
248,
249,
124,
251,
124,
252,
253,
254,
255,
125,
258,
125,
259,
126,
132,
260,
261,
133,
134,
262,
130,
131,
136,
137,
265,
135,
266,
138,
267,
268,
269,
270,
271,
272,
273,
139,
274,
275,
140,
276,
277,
280,
281,
150,
284,
285,
151,
152,
146,
154,
287,
147,
148,
288,
289,
156,
290,
291,
149,
153,
292,
293,
157,
294,
159,
295,
155,
296,
160,
297,
161,
298,
158,
299,
300,
163,
302,
303,
304,
305,
171,
307,
308,
164,
310,
164,
311,
168,
172,
315,
181,
316,
317,
318,
173,
178,
319,
177,
180,
320,
174,
176,
321,
170,
179,
325,
326,
327,
183,
328,
184,
330,
182,
185,
332,
333,
334,
335,
337,
338,
339,
340,
341,
342,
343,
346,
347,
348,
188,
189,
353,
190,
355,
356,
358,
359,
194,
195,
363,
193,
196,
365,
197,
366,
368,
369,
370,
371,
372,
373
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
double,
double,
double,
double,
single,
single,
double,
double,
single,
single,
double,
double,
double,
single,
single,
double,
double,
double,
double,
double,
single,
single,
double,
double,
double,
double,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
double,
double,
double,
double,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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 78,
above 47,
top 79,
bottom 84,
below 198,
parity any,
type tetrahedral
},
tetrahedral {
center 82,
above 48,
top 83,
bottom 85,
below 205,
parity any,
type tetrahedral
},
tetrahedral {
center 87,
above 49,
top 93,
bottom 94,
below 211,
parity any,
type tetrahedral
},
tetrahedral {
center 89,
above 50,
top 88,
bottom 92,
below 212,
parity any,
type tetrahedral
},
tetrahedral {
center 98,
above 51,
top 100,
bottom 102,
below 230,
parity any,
type tetrahedral
},
tetrahedral {
center 99,
above 52,
top 97,
bottom 101,
below 231,
parity any,
type tetrahedral
},
tetrahedral {
center 105,
above 53,
top 110,
bottom 115,
below 238,
parity any,
type tetrahedral
},
tetrahedral {
center 108,
above 54,
top 106,
bottom 117,
below 241,
parity any,
type tetrahedral
},
tetrahedral {
center 109,
above 55,
top 107,
bottom 116,
below 242,
parity any,
type tetrahedral
},
tetrahedral {
center 110,
above 14,
top 105,
bottom 120,
below 243,
parity any,
type tetrahedral
},
tetrahedral {
center 123,
above 56,
top 126,
bottom 132,
below 260,
parity any,
type tetrahedral
},
tetrahedral {
center 129,
above 57,
top 136,
bottom 137,
below 265,
parity any,
type tetrahedral
},
tetrahedral {
center 130,
above 58,
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tetrahedral {
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tetrahedral {
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tetrahedral {
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style {
annotation {
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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 "2021.05.07"
},
value ival 1
},
{
urn {
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datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 649, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 47
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 39
},
{
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 29
},
{
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 '00000371F07FFE007000000000000000000000000001600000003060
C0000000000000015000001E04100800000D3CE5D806B20E83C00200880221D218000200002020
000888818E08880A763E82D13394700026F611989807BDDFA28E20000000000000004000000000
000000000000000000'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 "3-[73-(4-aminobutyl)-76-(2-amino-2-oxo-ethyl)-64-(3-amino-
3-oxo-propyl)-34,70-dibenzyl-37,49,55,82-tetrakis(1-hydroxyethyl)-10,58,61-tri
s(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-22-isobutyl-19,40-diisopropyl-85
-methyl-2,5,8,11,14,17,20,23,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,7
7,80,83,86-octacosaoxo-89,90,93,94,97,98-hexathia-3,6,9,12,15,18,21,24,30,33,3
6,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87-octacosazapentacyclo[44.4
1.4.413,52.431,67.024,28]nonanonacontan-7-yl]propanoic acid"
},
{
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 "3-[73-(4-aminobutyl)-76-(2-amino-2-oxoethyl)-64-(3-amino-3
-oxopropyl)-37,49,55,82-tetrakis(1-hydroxyethyl)-10,58,61-tris(hydroxymethyl)-
16-[(4-hydroxyphenyl)methyl]-85-methyl-22-(2-methylpropyl)-2,5,8,11,14,17,20,2
3,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86-octacosaoxo-34,7
0-bis(phenylmethyl)-19,40-di(propan-2-yl)-89,90,93,94,97,98-hexathia-3,6,9,12,
15,18,21,24,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87-octaco
sazapentacyclo[44.41.4.413,52.431,67.024,28]nonanonacontan-7-yl]propanoic acid"
},
{
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 "3-[73-(4-aminobutyl)-76-(2-amino-2-oxoethyl)-64-(3-amino-3
-oxopropyl)-34,70-dibenzyl-37,49,55,82-tetrakis(1-hydroxyethyl)-10,58,61-tris(
hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-85-methyl-22-(2-methylpropyl)-2,5,
8,11,14,17,20,23,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86-o
ctacosaoxo-19,40-di(propan-2-yl)-89,90,93,94,97,98-hexathia-3,6,9,12,15,18,21,
24,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87-octacosazapenta
cyclo[44.41.4.413,52.431,67.024,28]nonanonaco
ntan-7-yl]propanoic acid"
},
{
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 "3-[73-(4-aminobutyl)-76-(2-amino-2-oxoethyl)-64-(3-amino-3
-oxopropyl)-34,70-dibenzyl-37,49,55,82-tetrakis(1-hydroxyethyl)-10,58,61-tris(
hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-85-methyl-22-(2-methylpropyl)-2,5,
8,11,14,17,20,23,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86-o
ctacosaoxo-19,40-di(propan-2-yl)-89,90,93,94,97,98-hexathia-3,6,9,12,15,18,21,
24,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87-octacosazapenta
cyclo[44.41.4.413,52.431,67.024,28]nonanonacontan-7-yl]propanoic acid"
},
{
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 "3-[73-(4-azanylbutyl)-76-(2-azanyl-2-oxidanylidene-ethyl)-
64-(3-azanyl-3-oxidanylidene-propyl)-37,49,55,82-tetrakis(1-hydroxyethyl)-10,5
8,61-tris(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-85-methyl-22-(2-methylpr
opyl)-2,5,8,11,14,17,20,23,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,
80,83,86-octacosakis(oxidanylidene)-34,70-bis(phenylmethyl)-19,40-di(propan-2-
yl)-89,90,93,94,97,98-hexathia-3,6,9,12,15,18,21,24,30,33,36,39,42,45,48,51,54
,57,60,63,66,69,72,75,78,81,84,87-octacosazapentacyclo[44.41.4.413,52.431,67.0
24,28]nonanonacontan-7-yl]propanoic acid"
},
{
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 "3-[73-(4-aminobutyl)-76-(2-amino-2-keto-ethyl)-64-(3-amino
-3-keto-propyl)-34,70-dibenzyl-16-(4-hydroxybenzyl)-37,49,55,82-tetrakis(1-hyd
roxyethyl)-22-isobutyl-19,40-diisopropyl-2,5,8,11,14,17,20,23,29,32,35,38,41,4
4,47,50,53,56,59,62,65,68,71,74,77,80,83,86-octacosaketo-85-methyl-10,58,61-tr
imethylol-89,90,93,94,97,98-hexathia-3,6,9,12,15,18,21,24,30,33,36,39,42,45,48
,51,54,57,60,63,66,69,72,75,78,81,84,87-octacosazapentacyclo[44.41.4.413,52.43
1,67.024,28]nonanonacontan-7-yl]propionic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C120H177N31O40S6/c1-54(2)37-73-120(191)151-36-20-
26-83(151)113(184)143-81-52-196-194-50-79-108(179)132-69(38-62-21-14-12-15-22-
62)102(173)130-66(25-18-19-35-121)99(170)135-72(41-85(123)161)97(168)124-44-88
(164)145-92(58(8)155)116(187)127-57(7)96(167)140-77-48-192-193-49-78(129-87(16
3)43-126-114(185)90(55(3)4)147-119(190)95(61(11)158)148-104(175)70(133-110(81)
181)39-63-23-16-13-17-24-63)111(182)149-94(60(10)157)118(189)144-82(112(183)15
0-93(59(9)156)117(188)139-76(47-154)106(177)138-74(45-152)105(176)131-68(101(1
72)141-79)31-33-84(122)160)53-197-195-51-80(142-107(178)75(46-153)137-100(171)
67(32-34-89(165)166)128-86(162)42-125-98(77)169)109(180)134-71(40-64-27-29-65(
159)30-28-64)103(174)146-91(56(5)6)115(186)136-73/h12-17,21-24,27-30,54-61,66-
83,90-95,152-159H,18-20,25-26,31-53,121H2,1-11H3,(H2,122,160)(H2,123,161)(H,12
4,168)(H,125,169)(H,126,185)(H,127,187)(H,128,162)(H,129,163)(H,130,173)(H,131
,176)(H,132,179)(H,133,181)(H,134,180)(H,135,170)(H,136,186)(H,137,171)(H,138,
177)(H,139,188)(H,140,167)(H,141,172)(H,142,178)(H,143,184)(H,144,189)(H,145,1
64)(H,146,174)(H,147,190)(H,148,175)(H,149,182)(H,150,183)(H,165,166)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HLXPUKTVQPHDNH-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -86, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "2885.1126914"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C120H177N31O40S6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "2886.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C(=O)NC2CSSCC3C(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=
O)NC(C(=O)N5CCCC5C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)
C(C)O)CC(=O)N)CCCCN)CC6=CC=CC=C6)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)O)C
O)CO)CCC(=O)N)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N3)C(C)C)C(C)O)CC7=CC=CC=C7)
CC(C)C)C(C)C)CC8=CC=C(C=C8)O)NC(=O)C(NC(=O)C(NC(=O)CNC2=O)CCC(=O)O)CO)C(C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C(=O)NC2CSSCC3C(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=
O)NC(C(=O)N5CCCC5C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)
C(C)O)CC(=O)N)CCCCN)CC6=CC=CC=C6)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)O)C
O)CO)CCC(=O)N)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N3)C(C)C)C(C)O)CC7=CC=CC=C7)
CC(C)C)C(C)C)CC8=CC=C(C=C8)O)NC(=O)C(NC(=O)C(NC(=O)CNC2=O)CCC(=O)O)CO)C(C)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 { 127, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "2884.1093366"
}
},
count {
heavy-atom 197,
atom-chiral 29,
atom-chiral-def 0,
atom-chiral-undef 29,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}