PC-Compounds ::= {
{
id {
id cid 25085172
},
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
},
element {
s,
s,
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,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
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,
40,
40,
41,
41,
42,
42,
42,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
52,
52,
52,
53,
53,
53,
54,
54,
54,
56,
56,
56,
57,
57,
58,
58,
58,
61,
61,
61,
62,
62,
62,
64,
64,
64,
65,
65,
65,
66,
66,
66,
67,
67,
67,
68,
68,
69,
69,
69,
70,
70,
72,
72,
72,
73,
73,
73,
75,
75,
75,
78,
78,
78,
79,
79,
79,
81,
81,
81,
83,
83,
84,
84,
84,
85,
85,
85,
86,
86,
87,
87,
89,
89,
90,
90,
91,
91,
92,
92,
92,
93,
93,
93,
94,
94,
94,
95,
96,
96,
96,
99,
99,
99,
100,
100,
100,
101,
101,
102,
102,
103,
103,
103,
104,
104,
104,
105,
105,
106,
106,
107,
109,
109,
110,
110,
110
},
aid2 {
40,
41,
109,
110,
43,
51,
55,
59,
60,
63,
71,
74,
77,
80,
82,
88,
97,
98,
108,
38,
43,
118,
39,
43,
119,
47,
49,
55,
53,
56,
60,
51,
52,
142,
58,
59,
145,
63,
67,
152,
68,
76,
71,
73,
164,
70,
166,
167,
77,
79,
172,
74,
173,
174,
76,
175,
176,
76,
177,
178,
82,
84,
182,
80,
183,
184,
88,
96,
196,
92,
98,
200,
97,
103,
210,
108,
218,
219,
39,
40,
111,
41,
112,
42,
113,
114,
115,
44,
116,
117,
45,
120,
121,
46,
122,
123,
51,
124,
125,
48,
59,
126,
50,
127,
128,
50,
129,
130,
131,
132,
55,
61,
133,
54,
63,
134,
57,
135,
136,
57,
137,
138,
139,
140,
60,
62,
141,
64,
143,
144,
65,
146,
147,
68,
148,
149,
66,
150,
151,
70,
153,
154,
69,
71,
155,
156,
157,
72,
158,
159,
160,
161,
74,
162,
163,
75,
77,
165,
78,
168,
169,
80,
170,
171,
81,
82,
179,
83,
180,
181,
86,
87,
85,
88,
185,
91,
186,
187,
89,
188,
90,
189,
95,
190,
95,
191,
101,
102,
93,
97,
192,
94,
193,
194,
99,
100,
195,
197,
98,
198,
199,
201,
202,
203,
204,
205,
206,
105,
207,
106,
208,
104,
108,
209,
109,
211,
212,
107,
213,
107,
214,
215,
216,
217,
220,
221,
222
},
order {
single,
single,
single,
single,
double,
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,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 38,
above 18,
top 39,
bottom 40,
below 111,
parity any,
type tetrahedral
},
tetrahedral {
center 39,
above 19,
top 38,
bottom 41,
below 112,
parity any,
type tetrahedral
},
tetrahedral {
center 40,
above 1,
top 38,
bottom 42,
below 113,
parity any,
type tetrahedral
},
tetrahedral {
center 47,
above 20,
top 48,
bottom 59,
below 126,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 22,
top 61,
bottom 55,
below 133,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 21,
top 54,
bottom 63,
below 134,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 23,
top 62,
bottom 60,
below 141,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 24,
top 69,
bottom 71,
below 155,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 73,
above 26,
top 75,
bottom 77,
below 165,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 79,
above 28,
top 81,
bottom 82,
below 179,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 84,
above 32,
top 85,
bottom 88,
below 185,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 92,
above 35,
top 93,
bottom 97,
below 192,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 103,
above 36,
top 104,
bottom 108,
below 209,
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
},
conformers {
{
x {
{ 256302, 10, -4 },
{ 42369, 10, -4 },
{ 296989, 10, -4 },
{ 239926, 10, -4 },
{ 203893, 10, -4 },
{ 190931, 10, -4 },
{ 162441, 10, -4 },
{ 150633, 10, -4 },
{ 12736, 10, -3 },
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{ 98947, 10, -4 },
{ 112188, 10, -4 },
{ 65518, 10, -4 },
{ 7773, 10, -3 },
{ 39285, 10, -4 },
{ 44301, 10, -4 },
{ 7477, 10, -3 },
{ 281111, 10, -4 },
{ 281111, 10, -4 },
{ 207465, 10, -4 },
{ 169459, 10, -4 },
{ 223463, 10, -4 },
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{ 117204, 10, -4 },
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{ 11412, 10, -3 },
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{ 75674, 10, -4 },
{ 94959, 10, -4 },
{ 60502, 10, -4 },
{ 54458, 10, -4 },
{ 56514, 10, -4 },
{ 67698, 10, -4 },
{ 2716, 10, -2 },
{ 2716, 10, -2 },
{ 262138, 10, -4 },
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{ 249246, 10, -4 },
{ 24614, 10, -3 },
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{ 197931, 10, -4 },
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{ 6153, 10, -3 },
{ 47385, 10, -4 },
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{ 2, 10, 0 },
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{ 196632, 10, -4 },
{ 191766, 10, -4 },
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{ 216216, 10, -4 },
{ 160476, 10, -4 },
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{ 182243, 10, -4 },
{ 178689, 10, -4 },
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{ 174654, 10, -4 },
{ 219322, 10, -4 },
{ 23086, 10, -3 },
{ 232504, 10, -4 },
{ 175717, 10, -4 },
{ 190471, 10, -4 },
{ 193701, 10, -4 },
{ 220102, 10, -4 },
{ 218459, 10, -4 },
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{ 180724, 10, -4 },
{ 144198, 10, -4 },
{ 197489, 10, -4 },
{ 200718, 10, -4 },
{ 139455, 10, -4 },
{ 232919, 10, -4 },
{ 225343, 10, -4 },
{ 134915, 10, -4 },
{ 139589, 10, -4 },
{ 190971, 10, -4 },
{ 187742, 10, -4 },
{ 122766, 10, -4 },
{ 118092, 10, -4 },
{ 116567, 10, -4 },
{ 114763, 10, -4 },
{ 20112, 10, -3 },
{ 207447, 10, -4 },
{ 116094, 10, -4 },
{ 11284, 10, -3 },
{ 96069, 10, -4 },
{ 99323, 10, -4 },
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{ 113482, 10, -4 },
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{ 237897, 10, -4 },
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{ 87903, 10, -4 },
{ 81334, 10, -4 },
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style {
annotation {
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wedge-down,
wedge-down,
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aromatic,
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aromatic,
aromatic,
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aromatic,
aromatic,
wedge-up,
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aromatic,
wedge-up,
aromatic,
aromatic
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aid2 {
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95,
95,
101,
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35,
105,
106,
36,
107,
107
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
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source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 318, 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 19
},
{
urn {
label "Count",
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datatype uint,
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version "3.4.8.18",
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source "Xemistry GmbH",
release "2021.05.07"
},
value ival 17
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
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software "Cactvs",
source "Xemistry GmbH",
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},
value ival 48
},
{
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 '00000371F07FFC00600000000000000000000000000162C589003060
00000000160000014000001E04100000000D28C5D804B30083C00008A802215234000200012000
10088881880088886032A09131942000289602A888071C8B808E00000000000000000000000000
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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)-N-[(1S)-4-amino-1-[[(1S)-1-benzyl-2-[[(1S)-1-benzyl-2
-[[2-[[(1S)-1-[[(1S)-1-carbamoyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-b
utyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-4-oxo
-butyl]-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-5-guanidino-2-[5-(2-oxo-1,3,
3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoyl]pyrroli
dine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide"
},
{
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)-N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2
S)-1-amino-4-(methylthio)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]ami
no]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-
yl]amino]-1,5-dioxopentan-2-yl]-2-[[[(2S)-1-[(2S)-6-amino-2-[[[(2S)-1-[(2S)-5-
(diaminomethylideneamino)-1-oxo-2-[[1-oxo-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothie
no[3,4-d]imidazol-4-yl)pentyl]amino]pentyl]-2-pyrrolidinyl]-oxomethyl]amino]-1
-oxohexyl]-2-pyrrolidinyl]-oxomethyl]amino]pentanediamide"
},
{
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)-N-[(2S)-5-amino-1-[[(2S)-
1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1
-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo
-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2
-yl]-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-5-(
diaminomethylideneamino)-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothie
no[3,4-d]imidazol-4-yl)pentanoylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]h
exanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide"
},
{
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)-N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2
S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]a
mino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-
2-yl]amino]-1,5-dioxopentan-2-yl]-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-5-
(diaminomethylideneamino)-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imid
azol-4-yl)pentanoylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrro
lidine-2-carbonyl]amino]pentanediamide"
},
{
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)-N-[(2S)-5-azanyl-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(
2S)-1-azanyl-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxi
danylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-3-p
henyl-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1,5-bis(o
xidanylidene)pentan-2-yl]-2-[[(2S)-1-[(2S)-6-azanyl-2-[[(2S)-1-[(2S)-5-[bis(az
anyl)methylideneamino]-2-[5-(2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4
-d]imidazol-4-yl)pentanoylamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]hexano
yl]pyrrolidin-2-yl]carbonylamino]pentanediamide"
},
{
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)-N-[(1S)-4-amino-1-[[(1S)-1-benzyl-2-[[(1S)-1-benzyl-2
-[[2-[[(1S)-1-[[(1S)-1-carbamoyl-3-(methylthio)propyl]carbamoyl]-3-methyl-buty
l]amino]-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]carbamoyl]-4-ket
o-butyl]-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-5-guanidino-2-[5-(2-keto-1,
3,3a,4,6,6a-hexahydrothien[3,4-d]imidazol-4-yl)pentanoylamino]pentanoyl]prolyl
]amino]hexanoyl]prolyl]amino]glutaramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C73H112N20O15S2/c1-42(2)37-50(66(102)84-45(62(77)
98)31-36-109-3)83-60(97)40-81-63(99)51(38-43-17-6-4-7-18-43)88-67(103)52(39-44
-19-8-5-9-20-44)89-65(101)46(27-29-57(75)94)85-64(100)47(28-30-58(76)95)86-68(
104)54-23-15-35-93(54)71(107)49(21-12-13-32-74)87-69(105)55-24-16-34-92(55)70(
106)48(22-14-33-80-72(78)79)82-59(96)26-11-10-25-56-61-53(41-110-56)90-73(108)
91-61/h4-9,17-20,42,45-56,61H,10-16,21-41,74H2,1-3H3,(H2,75,94)(H2,76,95)(H2,7
7,98)(H,81,99)(H,82,96)(H,83,97)(H,84,102)(H,85,100)(H,86,104)(H,87,105)(H,88,
103)(H,89,101)(H4,78,79,80)(H2,90,91,108)/t45-,46-,47-,48-,49-,50-,51-,52-,53?
,54-,55-,56?,61?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VTEGKDUGRAEBSX-ZTCSRGNLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -15, 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 "1572.80574529"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C73H112N20O15S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1573.9"
},
{
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(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC
(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCCCN
)NC(=O)C4CCCN4C(=O)C(CCCN=C(N)N)NC(=O)CCCCC5C6C(CS5)NC(=O)N6"
},
{
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)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](C
C1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N
)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)NC
(=O)CCCCC5C6C(CS5)NC(=O)N6"
},
{
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 { 614, 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 "1572.80574529"
}
},
count {
heavy-atom 110,
atom-chiral 13,
atom-chiral-def 10,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}