PC-Compounds ::= {
{
id {
id cid 71481192
},
atoms {
aid {
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2,
3,
4,
5,
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8,
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49,
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54,
55,
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57,
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60,
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63,
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65,
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70,
71,
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76,
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79,
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90,
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164,
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170,
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173,
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178,
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180,
181,
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183,
184,
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187,
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189,
190,
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192,
193,
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195,
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210,
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212,
213,
214,
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217,
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220,
221,
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223,
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225,
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227,
228,
229,
230,
231,
232,
233,
234,
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244,
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250,
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252,
253,
254,
255,
256,
257,
258,
259,
260,
261,
262,
263,
264,
265,
266,
267,
268,
269
},
element {
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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,
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n,
n,
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c,
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h,
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h,
h,
h
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bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
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18,
18,
18,
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21,
21,
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22,
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22,
23,
23,
23,
24,
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24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
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32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
38,
39,
39,
40,
40,
40,
41,
41,
41,
41,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
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,
59,
59,
59,
60,
60,
60,
62,
62,
62,
63,
63,
63,
65,
65,
65,
67,
67,
67,
69,
69,
69,
70,
70,
70,
71,
71,
71,
72,
72,
72,
73,
73,
73,
75,
75,
76,
76,
76,
77,
77,
77,
78,
78,
78,
80,
80,
80,
81,
81,
81,
82,
82,
82,
83,
83,
83,
84,
84,
84,
86,
86,
87,
87,
87,
88,
88,
89,
89,
89,
90,
90,
91,
91,
91,
92,
92,
94,
94,
95,
96,
98,
98,
98,
99,
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100,
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105,
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119,
120,
120,
121,
122,
122,
123,
123,
124,
124,
125,
125,
126
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aid2 {
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58,
61,
64,
66,
68,
74,
79,
85,
93,
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115,
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39,
48,
135,
42,
58,
155,
40,
64,
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44,
61,
157,
47,
55,
161,
46,
66,
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53,
79,
181,
51,
85,
182,
72,
74,
192,
68,
91,
202,
69,
97,
207,
95,
96,
222,
93,
100,
223,
81,
117,
226,
88,
238,
239,
92,
240,
241,
94,
245,
246,
111,
112,
247,
108,
256,
257,
110,
258,
259,
115,
264,
265,
123,
266,
267,
124,
268,
269,
39,
43,
50,
127,
47,
128,
45,
48,
129,
42,
57,
65,
130,
68,
131,
67,
132,
133,
49,
58,
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136,
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52,
61,
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66,
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62,
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63,
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148,
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71,
74,
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151,
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153,
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73,
158,
159,
82,
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77,
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164,
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166,
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170,
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172,
76,
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173,
88,
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175,
90,
176,
177,
78,
93,
178,
92,
179,
180,
86,
95,
84,
183,
184,
94,
185,
186,
87,
187,
188,
189,
190,
191,
85,
89,
193,
194,
195,
196,
197,
198,
199,
98,
200,
201,
96,
103,
99,
203,
204,
205,
206,
101,
208,
209,
105,
106,
97,
210,
211,
212,
213,
214,
215,
216,
109,
108,
217,
218,
110,
219,
220,
102,
115,
221,
104,
111,
107,
224,
225,
113,
227,
112,
120,
118,
228,
119,
229,
114,
230,
231,
232,
233,
116,
234,
235,
236,
237,
122,
116,
242,
123,
243,
244,
248,
124,
121,
249,
121,
250,
125,
251,
252,
126,
253,
254,
255,
260,
261,
126,
262,
263
},
order {
double,
double,
double,
double,
double,
double,
double,
double,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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single,
single,
single,
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single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 38,
above 39,
top 50,
bottom 43,
below 127,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 15,
top 38,
bottom 47,
below 128,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 17,
top 45,
bottom 48,
below 129,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 42,
top 65,
bottom 57,
below 130,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 16,
top 41,
bottom 68,
below 131,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 18,
top 49,
bottom 58,
below 134,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 20,
top 52,
bottom 61,
below 138,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 22,
top 54,
bottom 66,
below 144,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 21,
top 63,
bottom 64,
below 147,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 19,
top 71,
bottom 74,
below 150,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 69,
above 25,
top 76,
bottom 79,
below 173,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 72,
above 23,
top 78,
bottom 93,
below 178,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 81,
above 28,
top 89,
bottom 85,
below 193,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 100,
above 27,
top 102,
bottom 115,
below 221,
parity clockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
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3,
4,
5,
6,
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9,
10,
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14,
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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,
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105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
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120,
121,
122,
123,
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125,
126,
127,
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149,
150,
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154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
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179,
180,
181,
182,
183,
184,
185,
186,
187,
188,
189,
190,
191,
192,
193,
194,
195,
196,
197,
198,
199,
200,
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202,
203,
204,
205,
206,
207,
208,
209,
210,
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212,
213,
214,
215,
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217,
218,
219,
220,
221,
222,
223,
224,
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226,
227,
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231,
232,
233,
234,
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238,
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242,
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254,
255,
256,
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258,
259,
260,
261,
262,
263,
264,
265,
266,
267,
268,
269
},
conformers {
{
x {
{ 103351, 10, -4 },
{ 84247, 10, -4 },
{ 187065, 10, -4 },
{ 219526, 10, -4 },
{ 114067, 10, -4 },
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{ 170136, 10, -4 },
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{ 86888, 10, -4 },
{ 232883, 10, -4 },
{ 107854, 10, -4 },
{ 256025, 10, -4 },
{ 73531, 10, -4 },
{ 157244, 10, -4 },
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{ 88284, 10, -4 },
{ 50389, 10, -4 },
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{ 136278, 10, -4 },
{ 228846, 10, -4 },
{ 227135, 10, -4 },
{ 289999, 10, -4 },
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{ 62816, 10, -4 },
{ 24141, 10, -4 },
{ 28178, 10, -4 },
{ 298272, 10, -4 },
{ 80675, 10, -4 },
{ 9046, 10, -3 },
{ 10071, 10, -3 },
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{ 73996, 10, -4 },
{ 199956, 10, -4 },
{ 110495, 10, -4 },
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{ 250391, 10, -4 },
{ 21642, 10, -3 },
{ 22667, 10, -3 },
{ 9139, 10, -3 },
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{ 160816, 10, -4 },
{ 239562, 10, -4 },
{ 64211, 10, -4 },
{ 167029, 10, -4 },
{ 124317, 10, -4 },
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{ 9978, 10, -3 },
{ 66853, 10, -4 },
{ 215955, 10, -4 },
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{ 88284, 10, -4 },
{ 121211, 10, -4 },
{ 223563, 10, -4 },
{ 69959, 10, -4 },
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style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
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aromatic,
aromatic,
aromatic,
aromatic,
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aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
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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,
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source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 336, 10, 1 }
},
{
urn {
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datatype uint,
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release "2021.05.07"
},
value ival 21
},
{
urn {
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datatype uint,
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software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 23
},
{
urn {
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datatype uint,
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source "Xemistry GmbH",
release "2021.05.07"
},
value ival 63
},
{
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 '00000371F07FFC00000000000000000000000000000162C000003060
C000000000005801FE00001E00100000000D28C19E043EC0F2C99000A803357754008280203102
2008D9A1B864980860F2C091B1942008609600C8C8071889C08E80000000000200000000000000
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},
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urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S
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6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]
amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methyl-pentan
oyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexano
yl]amino]-3-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]he
xanamide"
},
{
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 "(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S
)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-
6-amino-2-[[(2S)-2-[[(2S)-2-[(2-amino-1-oxoethyl)amino]-3-(1H-indol-3-yl)-1-ox
opropyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxohexyl]amino]-1-oxohexyl]amino]
-3-methyl-1-oxopentyl]amino]-1-oxoethyl]amino]-1-oxohexyl]amino]-3-(1H-indol-3
-yl)-1-oxopropyl]amino]-1-oxohexyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxo-3-
phenylpropyl]amino]-1-oxohexyl]amino]hexanamide"
},
{
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 "(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S
)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S
)-6-amino-2-[[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S
)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1
H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexan
oyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-i
ndol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpro
panoyl]amino]hexanoyl]amino]hexanamide"
},
{
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 "(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S
)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-
6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]
amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoy
l]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl
]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexana
mide"
},
{
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 "(2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S,3S)-2-[[(
2S)-6-azanyl-2-[[(2S)-2-[[(2S)-6-azanyl-2-[2-[[(2S,3S)-2-[[(2S)-6-azanyl-2-[[(
2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-(2-azanylethanoylamino)-3-(1H-indol-3-yl)prop
anoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methyl-
pentanoyl]amino]ethanoylamino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino
]hexanoyl]amino]-3-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]a
mino]hexanamide"
},
{
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 "(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S
)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-
6-amino-2-[[(2S)-2-[[(2S)-2-(glycylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-
methyl-pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino
]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]
-3-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]hexanamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C89H143N23O14/c1-7-55(5)76(111-82(119)68(38-20-26
-44-94)104-81(118)67(37-19-25-43-93)105-84(121)70(46-54(3)4)108-86(123)72(102-
74(113)50-96)48-58-51-98-62-32-14-12-30-60(58)62)88(125)100-53-75(114)101-65(3
5-17-23-41-91)79(116)109-73(49-59-52-99-63-33-15-13-31-61(59)63)87(124)107-69(
39-21-27-45-95)83(120)112-77(56(6)8-2)89(126)110-71(47-57-28-10-9-11-29-57)85(
122)106-66(36-18-24-42-92)80(117)103-64(78(97)115)34-16-22-40-90/h9-15,28-33,5
1-52,54-56,64-73,76-77,98-99H,7-8,16-27,34-50,53,90-96H2,1-6H3,(H2,97,115)(H,1
00,125)(H,101,114)(H,102,113)(H,103,117)(H,104,118)(H,105,121)(H,106,122)(H,10
7,124)(H,108,123)(H,109,116)(H,110,126)(H,111,119)(H,112,120)/t55-,56-,64-,65-
,66-,67-,68-,69-,70-,71-,72-,73-,76-,77-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FJQXPDQGYUXMKO-FSEAFIORSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 21, 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 "1758.11848633"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C89H143N23O14"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1759.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C)C(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC1=CNC2=CC=CC=C21)C(
=O)NC(CCCCN)C(=O)NC(C(C)CC)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(
=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(
=O)CN"
},
{
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](C)[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC
1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC3=
CC=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)
[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)CN"
},
{
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 { 635, 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 "1758.11848633"
}
},
count {
heavy-atom 126,
atom-chiral 14,
atom-chiral-def 14,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}