PC-Compounds ::= {
{
id {
id cid 70694924
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
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25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
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45,
46,
47,
48,
49,
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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
},
element {
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,
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,
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h,
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h,
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h,
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h,
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h,
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h,
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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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
12,
13,
14,
15,
16,
17,
17,
18,
19,
19,
20,
21,
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,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
45,
45,
46,
46,
46,
47,
47,
48,
48,
48,
49,
49,
49,
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,
63,
63,
63,
64,
64,
64,
65,
65,
65,
66,
66,
66,
69,
69,
70,
70,
70,
72,
72,
72,
74,
74,
75,
75,
75,
77,
77,
77,
78,
78,
78,
79,
79,
79,
80,
80,
80,
82,
82,
82,
83,
83,
84,
84,
84,
85,
85,
86,
86,
86,
87,
87,
87,
88,
88,
90,
90,
90,
91,
91,
91,
92,
92,
92,
94,
94,
94,
96,
97,
98,
98,
99,
99,
100,
100,
100,
101,
101,
102,
102,
102,
103,
103,
104,
104,
108,
108,
109,
109,
109,
110,
110,
110,
111,
111,
112,
113,
114,
114,
115,
115,
115,
116,
116,
117,
117,
118,
118,
118,
119,
119,
120,
121,
121,
122,
123,
123,
125,
125,
126,
126,
129,
129,
130,
130,
130,
132,
132,
132,
133,
134,
134,
134,
135,
135,
135,
137,
137,
137,
138,
138
},
aid2 {
69,
228,
62,
67,
68,
71,
73,
76,
81,
89,
93,
95,
111,
256,
105,
106,
107,
122,
131,
272,
128,
139,
277,
139,
52,
62,
156,
51,
68,
158,
53,
71,
165,
59,
73,
170,
63,
67,
171,
57,
93,
174,
60,
89,
175,
72,
81,
189,
76,
102,
205,
96,
97,
211,
95,
100,
213,
84,
107,
212,
91,
106,
214,
78,
122,
217,
83,
124,
227,
85,
127,
229,
112,
113,
237,
105,
118,
238,
101,
243,
244,
104,
136,
245,
128,
132,
255,
124,
264,
265,
127,
266,
267,
124,
270,
127,
271,
136,
273,
274,
136,
275,
138,
140,
276,
140,
278,
279,
140,
280,
55,
62,
141,
58,
67,
142,
54,
76,
143,
56,
144,
145,
65,
146,
147,
79,
80,
148,
61,
71,
149,
66,
150,
151,
68,
69,
152,
64,
73,
153,
70,
154,
155,
75,
81,
157,
74,
159,
160,
83,
161,
162,
85,
163,
164,
94,
166,
82,
167,
168,
77,
95,
169,
88,
96,
99,
172,
173,
92,
176,
177,
87,
89,
178,
179,
180,
181,
182,
183,
184,
101,
185,
186,
187,
188,
86,
105,
190,
193,
194,
90,
191,
192,
98,
195,
196,
97,
108,
109,
110,
197,
93,
111,
198,
104,
199,
200,
201,
202,
203,
204,
114,
103,
113,
116,
117,
106,
115,
206,
207,
208,
107,
209,
210,
112,
121,
215,
216,
119,
218,
219,
220,
221,
222,
223,
224,
225,
226,
123,
230,
120,
231,
232,
233,
234,
125,
235,
126,
236,
128,
130,
239,
120,
240,
241,
129,
242,
135,
133,
246,
131,
247,
131,
248,
133,
249,
250,
251,
252,
134,
139,
253,
254,
137,
257,
258,
259,
260,
261,
138,
262,
263,
268,
269
},
order {
single,
single,
double,
double,
double,
double,
double,
double,
double,
double,
double,
double,
single,
single,
double,
double,
double,
double,
single,
single,
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,
double,
single,
double,
single,
single,
single,
single,
double,
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,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 51,
above 22,
top 55,
bottom 62,
below 141,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 21,
top 58,
bottom 67,
below 142,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 23,
top 54,
bottom 76,
below 143,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 26,
top 61,
bottom 71,
below 149,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 24,
top 69,
bottom 68,
below 152,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 27,
top 64,
bottom 73,
below 153,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 25,
top 75,
bottom 81,
below 157,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 69,
above 1,
top 59,
bottom 94,
below 166,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 72,
above 28,
top 77,
bottom 95,
below 169,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 78,
above 34,
top 87,
bottom 89,
below 178,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 84,
above 32,
top 86,
bottom 105,
below 190,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 91,
above 33,
top 111,
bottom 93,
below 198,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 100,
above 31,
top 115,
bottom 106,
below 206,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 118,
above 38,
top 130,
bottom 128,
below 239,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 132,
above 41,
top 134,
bottom 139,
below 253,
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,
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
},
conformers {
{
x {
{ 127998, 10, -4 },
{ 100677, 10, -4 },
{ 73356, 10, -4 },
{ 127998, 10, -4 },
{ 177953, 10, -4 },
{ 155318, 10, -4 },
{ 182639, 10, -4 },
{ 68671, 10, -4 },
{ 182639, 10, -4 },
{ 150632, 10, -4 },
{ 95991, 10, -4 },
{ 150632, 10, -4 },
{ 127998, 10, -4 },
{ 123312, 10, -4 },
{ 155318, 10, -4 },
{ 208619, 10, -4 },
{ 25369, 10, -4 },
{ 100677, 10, -4 },
{ 64696, 10, -4 },
{ 73356, 10, -4 },
{ 90677, 10, -4 },
{ 117998, 10, -4 },
{ 199959, 10, -4 },
{ 145318, 10, -4 },
{ 5135, 10, -3 },
{ 160632, 10, -4 },
{ 172639, 10, -4 },
{ 78671, 10, -4 },
{ 172639, 10, -4 },
{ 139569, 10, -4 },
{ 105991, 10, -4 },
{ 145318, 10, -4 },
{ 133312, 10, -4 },
{ 199959, 10, -4 },
{ 92017, 10, -4 },
{ 56036, 10, -4 },
{ 16689, 10, -3 },
{ 117998, 10, -4 },
{ 195273, 10, -4 },
{ 87331, 10, -4 },
{ 90677, 10, -4 },
{ 83356, 10, -4 },
{ 38716, 10, -4 },
{ 100677, 10, -4 },
{ 47376, 10, -4 },
{ 104651, 10, -4 },
{ 95991, 10, -4 },
{ 64696, 10, -4 },
{ 56036, 10, -4 },
{ 73356, 10, -4 },
{ 109337, 10, -4 },
{ 82017, 10, -4 },
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style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
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aid2 {
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}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
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},
value ival 1
},
{
urn {
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datatype double,
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release "2021.05.07"
},
value fval { 413, 10, 1 }
},
{
urn {
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datatype uint,
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version "3.4.8.18",
software "Cactvs",
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release "2021.05.07"
},
value ival 25
},
{
urn {
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datatype uint,
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software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 34
},
{
urn {
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datatype uint,
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},
value ival 66
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{
urn {
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datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
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value binary '00000371F07FFE00000000000000000000000000000162C000003060
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040000000000000000'H
},
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urn {
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},
value sval "(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[
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mido-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hyd
roxy-butanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]
-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino-pentanoyl]amino]propanoyl]ami
no]-3-hydroxy-propanoyl]amino]-6-amino-hexanoyl]amino]-4-methyl-pentanoyl]amin
o]acetyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-5-guanidino-pentanoi
c acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
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release "2021.05.07"
},
value sval "(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aceta
mido-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]
-3-hydroxy-1-oxobutyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-5-carbamimid
amido-1-oxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-5-carbamimidam
ido-1-oxopentyl]amino]-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-6-amino
-1-oxohexyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxoethyl]amino]-4-methyl-1-ox
opentyl]amino]-1-oxopropyl]amino]-5-carbamimidamidopentanoic 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 "(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S
)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(1<
I>H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamido
pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoy
l]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]
amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpe
ntanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
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},
value sval "(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aceta
mido-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hyd
roxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentano
yl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino
]propanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-4-methylpen
tanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-carbamim
idamidopentanoic 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 "(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(
2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetam
ido-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-oxid
anyl-butanoyl]amino]-5-carbamimidamido-pentanoyl]amino]-5-carbamimidamido-pent
anoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamido-pentanoyl]a
mino]propanoyl]amino]-3-oxidanyl-propanoyl]amino]-6-azanyl-hexanoyl]amino]-4-m
ethyl-pentanoyl]amino]ethanoylamino]-4-methyl-pentanoyl]amino]propanoyl]amino]
-5-carbamimidamido-pentanoic 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 "(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aceta
mido-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hyd
roxy-butanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]
-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino-pentanoyl]amino]propanoyl]ami
no]-3-hydroxy-propanoyl]amino]-6-amino-hexanoyl]amino]-4-methyl-pentanoyl]amin
o]acetyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-5-guanidino-valeric
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/C90H140N30O20/c1-46(2)37-65(75(128)106-44-71(125)
110-66(38-47(3)4)80(133)108-48(5)73(126)115-64(86(139)140)27-18-36-103-90(98)9
9)116-78(131)60(23-13-14-32-91)113-84(137)70(45-121)119-74(127)49(6)107-76(129
)61(24-15-33-100-87(92)93)112-81(134)67(39-52-28-30-55(124)31-29-52)117-79(132
)62(25-16-34-101-88(94)95)111-77(130)63(26-17-35-102-89(96)97)114-85(138)72(50
(7)122)120-83(136)69(41-54-43-105-59-22-12-10-20-57(54)59)118-82(135)68(109-51
(8)123)40-53-42-104-58-21-11-9-19-56(53)58/h9-12,19-22,28-31,42-43,46-50,60-70
,72,104-105,121-122,124H,13-18,23-27,32-41,44-45,91H2,1-8H3,(H,106,128)(H,107,
129)(H,108,133)(H,109,123)(H,110,125)(H,111,130)(H,112,134)(H,113,137)(H,114,1
38)(H,115,126)(H,116,131)(H,117,132)(H,118,135)(H,119,127)(H,120,136)(H,139,14
0)(H4,92,93,100)(H4,94,95,101)(H4,96,97,102)(H4,98,99,103)/t48-,49-,50+,60-,61
-,62-,63-,64-,65-,66-,67-,68-,69-,70-,72-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KDNMXQOTQCQYES-GFJFKKAYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -46, 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 "1961.08601698"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C90H140N30O20"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1962.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)CC(C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)CNC(=O)C
(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC1=CC=C
(C=C1)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)O)NC(=O)C(CC2=CNC3=C
C=CC=C32)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C"
},
{
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]([C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=
N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N
[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(
=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(
=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)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 { 84, 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 "1961.08601698"
}
},
count {
heavy-atom 140,
atom-chiral 15,
atom-chiral-def 15,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}