PC-Compounds ::= {
{
id {
id cid 71458412
},
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
},
element {
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,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
10,
11,
12,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
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,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
42,
42,
43,
43,
43,
44,
44,
46,
47,
47,
47,
48,
48,
49,
49,
49,
50,
51,
52,
52,
53,
53,
53,
54,
54,
54,
56,
56,
56,
57,
57,
57,
59,
59,
60,
60,
60,
61,
61,
61,
63,
63,
66,
66,
67,
67,
68,
68,
69,
69,
69,
70,
72,
72,
74,
74,
74,
76,
76,
77,
77,
78,
78,
79,
79,
80,
80,
81,
81,
82,
82,
83,
84,
84,
85,
85,
86,
86,
87,
87,
88,
89,
89,
90,
90
},
aid2 {
34,
41,
45,
46,
55,
58,
62,
64,
65,
67,
159,
71,
73,
75,
91,
172,
33,
34,
99,
30,
46,
100,
41,
43,
113,
36,
55,
115,
45,
47,
119,
50,
51,
126,
52,
62,
135,
56,
58,
136,
54,
64,
137,
49,
71,
138,
48,
140,
141,
65,
151,
152,
69,
155,
156,
73,
160,
161,
75,
165,
166,
31,
34,
92,
32,
93,
94,
37,
38,
95,
35,
41,
96,
39,
97,
98,
40,
45,
101,
102,
103,
104,
105,
106,
107,
48,
110,
111,
42,
108,
109,
44,
51,
53,
65,
112,
50,
59,
52,
57,
58,
114,
116,
117,
55,
61,
118,
63,
120,
121,
122,
66,
124,
125,
60,
62,
123,
64,
67,
127,
73,
128,
129,
68,
130,
72,
131,
132,
75,
133,
134,
70,
139,
76,
77,
142,
143,
70,
144,
71,
74,
145,
146,
78,
79,
80,
147,
148,
81,
149,
82,
150,
84,
153,
85,
154,
86,
87,
83,
157,
83,
158,
162,
88,
163,
88,
164,
89,
167,
90,
168,
169,
91,
170,
91,
171
},
order {
double,
double,
double,
double,
double,
double,
double,
double,
double,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
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,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 30,
above 16,
top 31,
bottom 34,
below 92,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 15,
top 35,
bottom 41,
below 96,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 18,
top 40,
bottom 45,
below 101,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 17,
top 53,
bottom 65,
below 112,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 19,
top 57,
bottom 58,
below 114,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 24,
top 61,
bottom 55,
below 118,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 23,
top 60,
bottom 62,
below 123,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 22,
top 67,
bottom 64,
below 127,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 69,
above 27,
top 74,
bottom 71,
below 145,
parity counterclockwise,
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
},
conformers {
{
x {
{ 9828, 10, -3 },
{ 65819, 10, -4 },
{ 175315, 10, -4 },
{ 115209, 10, -4 },
{ 181994, 10, -4 },
{ 158386, 10, -4 },
{ 96104, 10, -4 },
{ 125925, 10, -4 },
{ 35998, 10, -4 },
{ 135244, 10, -4 },
{ 198922, 10, -4 },
{ 168171, 10, -4 },
{ 191779, 10, -4 },
{ 180282, 10, -4 },
{ 85389, 10, -4 },
{ 98746, 10, -4 },
{ 62247, 10, -4 },
{ 169102, 10, -4 },
{ 158852, 10, -4 },
{ 149532, 10, -4 },
{ 108996, 10, -4 },
{ 145495, 10, -4 },
{ 122353, 10, -4 },
{ 182459, 10, -4 },
{ 71567, 10, -4 },
{ 4889, 10, -3 },
{ 176245, 10, -4 },
{ 184635, 10, -4 },
{ 208242, 10, -4 },
{ 101852, 10, -4 },
{ 111637, 10, -4 },
{ 114744, 10, -4 },
{ 7871, 10, -3 },
{ 95174, 10, -4 },
{ 81817, 10, -4 },
{ 162423, 10, -4 },
{ 124529, 10, -4 },
{ 108066, 10, -4 },
{ 75138, 10, -4 },
{ 152638, 10, -4 },
{ 68925, 10, -4 },
{ 149532, 10, -4 },
{ 52462, 10, -4 },
{ 14007, 10, -3 },
{ 16553, 10, -3 },
{ 105424, 10, -4 },
{ 161958, 10, -4 },
{ 78245, 10, -4 },
{ 185565, 10, -4 },
{ 14007, 10, -3 },
{ 155368, 10, -4 },
{ 102317, 10, -4 },
{ 49355, 10, -4 },
{ 112568, 10, -4 },
{ 178887, 10, -4 },
{ 138816, 10, -4 },
{ 171743, 10, -4 },
{ 15528, 10, -3 },
{ 131409, 10, -4 },
{ 109461, 10, -4 },
{ 19535, 10, -3 },
{ 105889, 10, -4 },
{ 131409, 10, -4 },
{ 129031, 10, -4 },
{ 45783, 10, -4 },
{ 3957, 10, -3 },
{ 141923, 10, -4 },
{ 122749, 10, -4 },
{ 186031, 10, -4 },
{ 122749, 10, -4 },
{ 189137, 10, -4 },
{ 99676, 10, -4 },
{ 17485, 10, -3 },
{ 192709, 10, -4 },
{ 198457, 10, -4 },
{ 32892, 10, -4 },
{ 36464, 10, -4 },
{ 96569, 10, -4 },
{ 92998, 10, -4 },
{ 189602, 10, -4 },
{ 23107, 10, -4 },
{ 26678, 10, -4 },
{ 2, 10, 0 },
{ 86784, 10, -4 },
{ 83212, 10, -4 },
{ 179817, 10, -4 },
{ 196281, 10, -4 },
{ 80106, 10, -4 },
{ 176711, 10, -4 },
{ 193174, 10, -4 },
{ 183389, 10, -4 },
{ 95786, 10, -4 },
{ 111843, 10, -4 },
{ 117776, 10, -4 },
{ 11667, 10, -3 },
{ 76784, 10, -4 },
{ 87286, 10, -4 },
{ 85642, 10, -4 },
{ 83463, 10, -4 },
{ 92679, 10, -4 },
{ 16849, 10, -3 },
{ 125808, 10, -4 },
{ 130596, 10, -4 },
{ 12325, 10, -3 },
{ 11268, 10, -3 },
{ 103925, 10, -4 },
{ 103451, 10, -4 },
{ 152433, 10, -4 },
{ 1465, 10, -2 },
{ 69669, 10, -4 },
{ 71313, 10, -4 },
{ 54388, 10, -4 },
{ 64173, 10, -4 },
{ 166099, 10, -4 },
{ 167176, 10, -4 },
{ 83714, 10, -4 },
{ 82071, 10, -4 },
{ 189706, 10, -4 },
{ 152785, 10, -4 },
{ 161568, 10, -4 },
{ 96848, 10, -4 },
{ 98492, 10, -4 },
{ 116708, 10, -4 },
{ 49561, 10, -4 },
{ 55493, 10, -4 },
{ 151458, 10, -4 },
{ 13689, 10, -3 },
{ 171949, 10, -4 },
{ 177881, 10, -4 },
{ 131409, 10, -4 },
{ 109667, 10, -4 },
{ 115599, 10, -4 },
{ 195556, 10, -4 },
{ 201489, 10, -4 },
{ 115063, 10, -4 },
{ 143569, 10, -4 },
{ 124279, 10, -4 },
{ 176392, 10, -4 },
{ 131409, 10, -4 },
{ 73493, 10, -4 },
{ 655, 10, -2 },
{ 147392, 10, -4 },
{ 145748, 10, -4 },
{ 11738, 10, -3 },
{ 18189, 10, -3 },
{ 11738, 10, -3 },
{ 198178, 10, -4 },
{ 196535, 10, -4 },
{ 34818, 10, -4 },
{ 40604, 10, -4 },
{ 44749, 10, -4 },
{ 54957, 10, -4 },
{ 10071, 10, -3 },
{ 94924, 10, -4 },
{ 174319, 10, -4 },
{ 172105, 10, -4 },
{ 18966, 10, -4 },
{ 24752, 10, -4 },
{ 137171, 10, -4 },
{ 186561, 10, -4 },
{ 188776, 10, -4 },
{ 13933, 10, -4 },
{ 84858, 10, -4 },
{ 79072, 10, -4 },
{ 210168, 10, -4 },
{ 212383, 10, -4 },
{ 175677, 10, -4 },
{ 202348, 10, -4 },
{ 74039, 10, -4 },
{ 170644, 10, -4 },
{ 197315, 10, -4 },
{ 184423, 10, -4 }
},
y {
{ 8204, 10, -3 },
{ 66348, 10, -4 },
{ -16782, 10, -4 },
{ 50205, 10, -4 },
{ -24225, 10, -4 },
{ 15052, 10, -4 },
{ 19628, 10, -4 },
{ -639, 10, -4 },
{ 86615, 10, -4 },
{ 27876, 10, -4 },
{ -56059, 10, -4 },
{ 17115, 10, -4 },
{ -22163, 10, -4 },
{ -11309, 10, -3 },
{ 70472, 10, -4 },
{ 55586, 10, -4 },
{ 83296, 10, -4 },
{ -35792, 10, -4 },
{ -11401, 10, -4 },
{ -56011, 10, -4 },
{ 31195, 10, -4 },
{ 3485, 10, -4 },
{ 16309, 10, -4 },
{ -50678, 10, -4 },
{ 111812, 10, -4 },
{ 98182, 10, -4 },
{ -69689, 10, -4 },
{ 11734, 10, -4 },
{ -27543, 10, -4 },
{ 65091, 10, -4 },
{ 67154, 10, -4 },
{ 76659, 10, -4 },
{ 77915, 10, -4 },
{ 72534, 10, -4 },
{ 87421, 10, -4 },
{ -28349, 10, -4 },
{ 78721, 10, -4 },
{ 84102, 10, -4 },
{ 94864, 10, -4 },
{ -30411, 10, -4 },
{ 75853, 10, -4 },
{ -39916, 10, -4 },
{ 81234, 10, -4 },
{ -42964, 10, -4 },
{ -18844, 10, -4 },
{ 48143, 10, -4 },
{ -1896, 10, -4 },
{ 104369, 10, -4 },
{ -41173, 10, -4 },
{ -52964, 10, -4 },
{ -47964, 10, -4 },
{ 38638, 10, -4 },
{ 71729, 10, -4 },
{ 14247, 10, -4 },
{ -3373, 10, -3 },
{ 10928, 10, -4 },
{ 166, 10, -4 },
{ 5547, 10, -4 },
{ -37964, 10, -4 },
{ 4742, 10, -4 },
{ -39111, 10, -4 },
{ 2169, 10, -3 },
{ -57964, 10, -4 },
{ 8866, 10, -4 },
{ 88677, 10, -4 },
{ 69666, 10, -4 },
{ 20433, 10, -4 },
{ -42964, 10, -4 },
{ -67626, 10, -4 },
{ -52964, 10, -4 },
{ -58121, 10, -4 },
{ 2679, 10, -4 },
{ 9672, 10, -4 },
{ -75069, 10, -4 },
{ -29606, 10, -4 },
{ 7711, 10, -3 },
{ 60161, 10, -4 },
{ -6826, 10, -4 },
{ 10122, 10, -4 },
{ -84575, 10, -4 },
{ 75047, 10, -4 },
{ 58099, 10, -4 },
{ 65542, 10, -4 },
{ -8888, 10, -4 },
{ 806, 10, -3 },
{ -86637, 10, -4 },
{ -92018, 10, -4 },
{ -1445, 10, -4 },
{ -96142, 10, -4 },
{ -101523, 10, -4 },
{ -103585, 10, -4 },
{ 63813, 10, -4 },
{ 60957, 10, -4 },
{ 6628, 10, -3 },
{ 82552, 10, -4 },
{ 72022, 10, -4 },
{ 845, 10, -2 },
{ 923, 10, -2 },
{ 64579, 10, -4 },
{ 54308, 10, -4 },
{ -27071, 10, -4 },
{ 72654, 10, -4 },
{ 8, 10, 0 },
{ 84788, 10, -4 },
{ 88242, 10, -4 },
{ 88716, 10, -4 },
{ 79961, 10, -4 },
{ -24215, 10, -4 },
{ -29538, 10, -4 },
{ 97784, 10, -4 },
{ 89984, 10, -4 },
{ 87127, 10, -4 },
{ 89189, 10, -4 },
{ -651, 10, -3 },
{ -41685, 10, -4 },
{ 101448, 10, -4 },
{ 109248, 10, -4 },
{ -45788, 10, -4 },
{ -1268, 10, -3 },
{ -47964, 10, -4 },
{ 41558, 10, -4 },
{ 33759, 10, -4 },
{ 9632, 10, -4 },
{ 65532, 10, -4 },
{ 70855, 10, -4 },
{ -61904, 10, -4 },
{ 5035, 10, -4 },
{ -603, 10, -3 },
{ -707, 10, -4 },
{ -31764, 10, -4 },
{ -1455, 10, -4 },
{ 3868, 10, -4 },
{ -45307, 10, -4 },
{ -39984, 10, -4 },
{ 32474, 10, -4 },
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{ -64164, 10, -4 },
{ 117705, 10, -4 },
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{ 17513, 10, -4 },
{ 25312, 10, -4 },
{ -39864, 10, -4 },
{ -63012, 10, -4 },
{ -56064, 10, -4 },
{ -7799, 10, -3 },
{ -7019, 10, -3 },
{ 83003, 10, -4 },
{ 55547, 10, -4 },
{ 102797, 10, -4 },
{ 99461, 10, -4 },
{ -1144, 10, -3 },
{ 16016, 10, -4 },
{ -75582, 10, -4 },
{ -65074, 10, -4 },
{ 79662, 10, -4 },
{ 52206, 10, -4 },
{ 3377, 10, -3 },
{ 17627, 10, -4 },
{ 7119, 10, -4 },
{ 64264, 10, -4 },
{ -14781, 10, -4 },
{ 12675, 10, -4 },
{ -2165, 10, -3 },
{ -32158, 10, -4 },
{ -82022, 10, -4 },
{ -90739, 10, -4 },
{ -2724, 10, -4 },
{ -97421, 10, -4 },
{ -106138, 10, -4 },
{ -117705, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
20,
20,
30,
33,
36,
42,
42,
43,
44,
44,
47,
49,
50,
54,
56,
59,
63,
66,
66,
68,
69,
72,
72,
76,
77,
78,
79,
80,
80,
81,
82,
84,
85,
86,
87,
89,
90
},
aid2 {
50,
51,
16,
15,
18,
44,
51,
17,
50,
59,
19,
24,
63,
23,
22,
68,
70,
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70,
27,
78,
79,
81,
82,
84,
85,
86,
87,
83,
83,
88,
88,
89,
90,
91,
91
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 245, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 16
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 17
},
{
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 37
},
{
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 '00000371F07FFC000000000000000000000000000001600000003060
C180000000005801F400001E00100800000D2CE19E063EC6F2C99200A803357754008280203122
2008D9A1BE6C980A76FEC2D1B394700866F611D8D8079DC9E08EA0000000000200004000000000
040000000000000000'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 "(2S)-N-[(1S)-2-[[(1S)-3-amino-1-[[(1S)-2-[[(1S)-2-[[2-[[(1
S)-1-[[(1S)-4-amino-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]butyl]carb
amoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]amino]-1-
(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]amino]-1-(1H-indol-3-ylmet
hyl)-2-oxo-ethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanedi
amide"
},
{
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)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2
S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopen
tan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phe
nylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]am
ino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-
1-oxopropyl]amino]butanediamide"
},
{
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)-1-[[(2S)-4-amino-
1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-5-amino-1-
[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]
-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]
amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)pr
opanoyl]amino]butanediamide"
},
{
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)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2
S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopen
tan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phe
nylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]am
ino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)p
ropanoyl]amino]butanediamide"
},
{
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)-1-[[(2S)-4-azanyl-1-[[(2S)-1-[[(2S)-1-[[2-[[(
2S)-1-[[(2S)-5-azanyl-1-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]a
mino]-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]
amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino
]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-
yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]-2-[[(2S)-2-azanyl-3-(
4-hydroxyphenyl)propanoyl]amino]butanediamide"
},
{
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)-2-[[(1S)-3-amino-1-[[(1S)-2-[[(1S)-2-[[2-[[(1
S)-1-[[(1S)-4-amino-1-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]carbamoyl]butyl]car
bamoyl]-3-methyl-butyl]amino]-2-keto-ethyl]amino]-1-benzyl-2-keto-ethyl]amino]
-2-keto-1-methylol-ethyl]carbamoyl]-3-keto-propyl]amino]-1-(1H-indol-3-ylmethy
l)-2-keto-ethyl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]succinami
de"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C62H81N15O14/c1-34(2)24-45(58(87)71-43(18-11-23-6
3)57(86)72-44(54(67)83)26-35-12-5-3-6-13-35)70-53(82)32-69-56(85)46(27-36-14-7
-4-8-15-36)74-62(91)50(33-78)77-61(90)49(30-52(66)81)76-59(88)47(28-38-31-68-4
2-17-10-9-16-40(38)42)75-60(89)48(29-51(65)80)73-55(84)41(64)25-37-19-21-39(79
)22-20-37/h3-10,12-17,19-22,31,34,41,43-50,68,78-79H,11,18,23-30,32-33,63-64H2
,1-2H3,(H2,65,80)(H2,66,81)(H2,67,83)(H,69,85)(H,70,82)(H,71,87)(H,72,86)(H,73
,84)(H,74,91)(H,75,89)(H,76,88)(H,77,90)/t41-,43-,44-,45-,46-,47-,48-,49-,50-/
m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HRWKLPOVMNOZNU-INXYWQKQSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -14, 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 "1259.60874232"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C62H81N15O14"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1260.4"
},
{
urn {
label "SMILES",
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datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)CC(C(=O)NC(CCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)CNC
(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O
)C(CC(=O)N)NC(=O)C(CC5=CC=C(C=C5)O)N"
},
{
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](CCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C
(=O)N)NC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O
)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC5=CC=C(C=C5)O)N"
},
{
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 { 5, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1259.60874232"
}
},
count {
heavy-atom 91,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}