PC-Compounds ::= {
{
id {
id cid 70674252
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
8,
9,
9,
10,
10,
11,
12,
12,
13,
14,
15,
15,
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,
33,
33,
33,
34,
34,
34,
35,
35,
35,
35,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
42,
42,
43,
43,
43,
44,
44,
44,
46,
46,
46,
47,
47,
47,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
55,
55,
55,
57,
57,
57,
58,
58,
58,
60,
60,
61,
61,
63,
64,
65,
65,
65,
66,
66,
66,
67,
67,
67,
68,
68,
69,
69,
70,
70,
71,
71,
72,
72,
72,
73,
73,
74,
74,
75,
75,
76,
78,
78,
79,
79,
81,
81,
83,
84,
84,
85,
85,
86,
86,
87,
87,
88,
88,
89,
89,
90,
90,
90,
92,
92,
93,
93
},
aid2 {
32,
45,
48,
53,
54,
56,
59,
62,
68,
165,
80,
175,
77,
82,
178,
80,
83,
91,
179,
94,
180,
32,
33,
43,
29,
45,
108,
41,
42,
127,
44,
48,
132,
36,
59,
133,
40,
54,
135,
53,
55,
140,
51,
62,
141,
56,
67,
145,
63,
64,
151,
58,
83,
153,
77,
173,
174,
30,
32,
95,
31,
96,
97,
46,
47,
98,
34,
99,
100,
38,
101,
102,
36,
37,
103,
104,
48,
105,
39,
106,
107,
41,
109,
110,
42,
111,
112,
45,
50,
113,
114,
115,
116,
117,
56,
118,
119,
49,
53,
120,
121,
122,
123,
124,
125,
126,
52,
128,
129,
61,
130,
131,
54,
57,
134,
60,
63,
62,
68,
136,
66,
137,
138,
59,
65,
139,
64,
69,
70,
71,
142,
74,
73,
143,
144,
77,
146,
147,
72,
80,
148,
149,
150,
75,
152,
78,
154,
79,
155,
81,
156,
157,
84,
85,
76,
158,
76,
159,
160,
82,
161,
82,
162,
86,
87,
90,
88,
163,
89,
164,
92,
166,
93,
167,
91,
168,
91,
169,
170,
171,
172,
94,
176,
94,
177
},
order {
double,
double,
double,
double,
double,
double,
double,
double,
single,
single,
single,
single,
double,
single,
single,
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,
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,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 29,
above 18,
top 30,
bottom 32,
below 95,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 21,
top 35,
bottom 48,
below 105,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 22,
top 50,
bottom 45,
below 113,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 20,
top 49,
bottom 53,
below 120,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 24,
top 57,
bottom 54,
below 134,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 23,
top 68,
bottom 62,
below 136,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 27,
top 65,
bottom 59,
below 139,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 25,
top 72,
bottom 80,
below 148,
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
},
conformers {
{
x {
{ 77081, 10, -4 },
{ 79192, 10, -4 },
{ 1809, 10, -2 },
{ 170488, 10, -4 },
{ 104103, 10, -4 },
{ 73301, 10, -4 },
{ 173793, 10, -4 },
{ 140159, 10, -4 },
{ 161721, 10, -4 },
{ 3732, 10, -3 },
{ 11107, 10, -3 },
{ 89997, 10, -4 },
{ 45981, 10, -4 },
{ 176099, 10, -4 },
{ 236239, 10, -4 },
{ 2, 10, 0 },
{ 90622, 10, -4 },
{ 85506, 10, -4 },
{ 132921, 10, -4 },
{ 170335, 10, -4 },
{ 17876, 10, -3 },
{ 100236, 10, -4 },
{ 155605, 10, -4 },
{ 127921, 10, -4 },
{ 63301, 10, -4 },
{ 193956, 10, -4 },
{ 192952, 10, -4 },
{ 127923, 10, -4 },
{ 84924, 10, -4 },
{ 74941, 10, -4 },
{ 69446, 10, -4 },
{ 86661, 10, -4 },
{ 96593, 10, -4 },
{ 104254, 10, -4 },
{ 165219, 10, -4 },
{ 16918, 10, -3 },
{ 159248, 10, -4 },
{ 11319, 10, -3 },
{ 151587, 10, -4 },
{ 93374, 10, -4 },
{ 122921, 10, -4 },
{ 142651, 10, -4 },
{ 81962, 10, -4 },
{ 167467, 10, -4 },
{ 88374, 10, -4 },
{ 59463, 10, -4 },
{ 73934, 10, -4 },
{ 170917, 10, -4 },
{ 176649, 10, -4 },
{ 85353, 10, -4 },
{ 117988, 10, -4 },
{ 184671, 10, -4 },
{ 162467, 10, -4 },
{ 108591, 10, -4 },
{ 14725, 10, -3 },
{ 73301, 10, -4 },
{ 115682, 10, -4 },
{ 190646, 10, -4 },
{ 181066, 10, -4 },
{ 194157, 10, -4 },
{ 86514, 10, -4 },
{ 137853, 10, -4 },
{ 184546, 10, -4 },
{ 199927, 10, -4 },
{ 19792, 10, -3 },
{ 122956, 10, -4 },
{ 54641, 10, -4 },
{ 151738, 10, -4 },
{ 198346, 10, -4 },
{ 95696, 10, -4 },
{ 78492, 10, -4 },
{ 54641, 10, -4 },
{ 2075, 10, -2 },
{ 209885, 10, -4 },
{ 208305, 10, -4 },
{ 214074, 10, -4 },
{ 12065, 10, -3 },
{ 96857, 10, -4 },
{ 79653, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 88836, 10, -4 },
{ 185679, 10, -4 },
{ 214774, 10, -4 },
{ 209806, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 224353, 10, -4 },
{ 219386, 10, -4 },
{ 187985, 10, -4 },
{ 22666, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 8054, 10, -3 },
{ 76371, 10, -4 },
{ 69248, 10, -4 },
{ 66664, 10, -4 },
{ 95047, 10, -4 },
{ 101103, 10, -4 },
{ 104134, 10, -4 },
{ 107661, 10, -4 },
{ 171415, 10, -4 },
{ 15985, 10, -3 },
{ 1718, 10, -2 },
{ 165332, 10, -4 },
{ 154738, 10, -4 },
{ 794, 10, -2 },
{ 114503, 10, -4 },
{ 115311, 10, -4 },
{ 157232, 10, -4 },
{ 14818, 10, -3 },
{ 92834, 10, -4 },
{ 125595, 10, -4 },
{ 12364, 10, -3 },
{ 147551, 10, -4 },
{ 140531, 10, -4 },
{ 87331, 10, -4 },
{ 78862, 10, -4 },
{ 173086, 10, -4 },
{ 59824, 10, -4 },
{ 53274, 10, -4 },
{ 59103, 10, -4 },
{ 68394, 10, -4 },
{ 76717, 10, -4 },
{ 79475, 10, -4 },
{ 13364, 10, -3 },
{ 173242, 10, -4 },
{ 181159, 10, -4 },
{ 8257, 10, -3 },
{ 79413, 10, -4 },
{ 176441, 10, -4 },
{ 18327, 10, -3 },
{ 121544, 10, -4 },
{ 96251, 10, -4 },
{ 153239, 10, -4 },
{ 109989, 10, -4 },
{ 112275, 10, -4 },
{ 186136, 10, -4 },
{ 15959, 10, -3 },
{ 127921, 10, -4 },
{ 179482, 10, -4 },
{ 192947, 10, -4 },
{ 200702, 10, -4 },
{ 68671, 10, -4 },
{ 128649, 10, -4 },
{ 126363, 10, -4 },
{ 6001, 10, -3 },
{ 145798, 10, -4 },
{ 152458, 10, -4 },
{ 195783, 10, -4 },
{ 19477, 10, -3 },
{ 198892, 10, -4 },
{ 100669, 10, -4 },
{ 728, 10, -2 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 213462, 10, -4 },
{ 210902, 10, -4 },
{ 220248, 10, -4 },
{ 10255, 10, -3 },
{ 7468, 10, -3 },
{ 213344, 10, -4 },
{ 205296, 10, -4 },
{ 164504, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 228863, 10, -4 },
{ 220816, 10, -4 },
{ 194018, 10, -4 },
{ 189415, 10, -4 },
{ 181952, 10, -4 },
{ 126494, 10, -4 },
{ 133863, 10, -4 },
{ 31951, 10, -4 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 85023, 10, -4 },
{ 237669, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 21916, 10, -4 },
{ -14324, 10, -4 },
{ 9782, 10, -4 },
{ -24994, 10, -4 },
{ -40728, 10, -4 },
{ 48231, 10, -4 },
{ 38509, 10, -4 },
{ -44942, 10, -4 },
{ -4131, 10, -3 },
{ 38231, 10, -4 },
{ -64403, 10, -4 },
{ -64724, 10, -4 },
{ 23231, 10, -4 },
{ 4824, 10, -3 },
{ 39125, 10, -4 },
{ 68231, 10, -4 },
{ 28231, 10, -4 },
{ -783, 10, -4 },
{ 49474, 10, -4 },
{ -783, 10, -4 },
{ 21916, 10, -4 },
{ -26297, 10, -4 },
{ -26297, 10, -4 },
{ -36373, 10, -4 },
{ 33231, 10, -4 },
{ 4794, 10, -4 },
{ 44245, 10, -4 },
{ -68398, 10, -4 },
{ 92, 10, -2 },
{ 9782, 10, -4 },
{ 1427, 10, -4 },
{ 19048, 10, -4 },
{ 36252, 10, -4 },
{ 4268, 10, -3 },
{ 28231, 10, -4 },
{ 19048, 10, -4 },
{ 36252, 10, -4 },
{ 47168, 10, -4 },
{ 4268, 10, -3 },
{ -19023, 10, -4 },
{ 49474, 10, -4 },
{ 47168, 10, -4 },
{ 33231, 10, -4 },
{ -10363, 10, -4 },
{ -10363, 10, -4 },
{ 2008, 10, -4 },
{ -7509, 10, -4 },
{ 92, 10, -2 },
{ -14324, 10, -4 },
{ -24994, 10, -4 },
{ -35212, 10, -4 },
{ -8352, 10, -4 },
{ -19023, 10, -4 },
{ -31792, 10, -4 },
{ -31792, 10, -4 },
{ 38231, 10, -4 },
{ -44942, 10, -4 },
{ 34515, 10, -4 },
{ 31647, 10, -4 },
{ -11322, 10, -4 },
{ -34927, 10, -4 },
{ -35212, 10, -4 },
{ 1588, 10, -4 },
{ -3154, 10, -4 },
{ 27652, 10, -4 },
{ -51805, 10, -4 },
{ 38231, 10, -4 },
{ -40728, 10, -4 },
{ -20402, 10, -4 },
{ -38888, 10, -4 },
{ -40898, 10, -4 },
{ 48231, 10, -4 },
{ 3052, 10, -3 },
{ -4066, 10, -4 },
{ -21314, 10, -4 },
{ -13146, 10, -4 },
{ -61535, 10, -4 },
{ -4882, 10, -3 },
{ -50831, 10, -4 },
{ 33231, 10, -4 },
{ 53231, 10, -4 },
{ -54792, 10, -4 },
{ 51108, 10, -4 },
{ 23658, 10, -4 },
{ 40251, 10, -4 },
{ 63231, 10, -4 },
{ 48231, 10, -4 },
{ 26526, 10, -4 },
{ 43119, 10, -4 },
{ 60838, 10, -4 },
{ 36257, 10, -4 },
{ 68231, 10, -4 },
{ 53231, 10, -4 },
{ 63231, 10, -4 },
{ 4816, 10, -4 },
{ 15815, 10, -4 },
{ 12237, 10, -4 },
{ 6967, 10, -4 },
{ 42256, 10, -4 },
{ 31997, 10, -4 },
{ 48878, 10, -4 },
{ 375, 10, -2 },
{ 2799, 10, -3 },
{ 25131, 10, -4 },
{ 24668, 10, -4 },
{ 37447, 10, -4 },
{ 31997, 10, -4 },
{ -1859, 10, -4 },
{ 53227, 10, -4 },
{ 41342, 10, -4 },
{ 45245, 10, -4 },
{ 375, 10, -2 },
{ -25199, 10, -4 },
{ 55067, 10, -4 },
{ 43316, 10, -4 },
{ 50966, 10, -4 },
{ 41342, 10, -4 },
{ 36331, 10, -4 },
{ 27861, 10, -4 },
{ -7742, 10, -4 },
{ 8198, 10, -4 },
{ 2369, 10, -4 },
{ -4181, 10, -4 },
{ -10292, 10, -4 },
{ -1305, 10, -3 },
{ -4727, 10, -4 },
{ 55632, 10, -4 },
{ -19504, 10, -4 },
{ -18578, 10, -4 },
{ -19454, 10, -4 },
{ -26773, 10, -4 },
{ -1859, 10, -4 },
{ 17662, 10, -4 },
{ -40291, 10, -4 },
{ -31046, 10, -4 },
{ -33396, 10, -4 },
{ -42487, 10, -4 },
{ -50122, 10, -4 },
{ 3877, 10, -3 },
{ -31046, 10, -4 },
{ -42573, 10, -4 },
{ 5165, 10, -4 },
{ 2395, 10, -3 },
{ 22112, 10, -4 },
{ 30131, 10, -4 },
{ -5426, 10, -3 },
{ -46625, 10, -4 },
{ 41331, 10, -4 },
{ -42506, 10, -4 },
{ -46886, 10, -4 },
{ 10719, 10, -4 },
{ -25466, 10, -4 },
{ 46024, 10, -4 },
{ -35185, 10, -4 },
{ -38443, 10, -4 },
{ 47154, 10, -4 },
{ 54057, 10, -4 },
{ 998, 10, -4 },
{ -26944, 10, -4 },
{ -13712, 10, -4 },
{ -51276, 10, -4 },
{ -54533, 10, -4 },
{ 17625, 10, -4 },
{ 44506, 10, -4 },
{ -4685, 10, -3 },
{ 66331, 10, -4 },
{ 42031, 10, -4 },
{ 22271, 10, -4 },
{ 49152, 10, -4 },
{ 59408, 10, -4 },
{ 66871, 10, -4 },
{ 62268, 10, -4 },
{ -74431, 10, -4 },
{ -6662, 10, -3 },
{ 35131, 10, -4 },
{ 74431, 10, -4 },
{ 50131, 10, -4 },
{ -68426, 10, -4 },
{ 45158, 10, -4 },
{ 74431, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
26,
26,
29,
36,
40,
44,
51,
52,
52,
55,
58,
60,
60,
61,
61,
64,
67,
69,
70,
71,
73,
73,
74,
75,
78,
79,
81,
81,
84,
85,
86,
87,
88,
89,
92,
93
},
aid2 {
63,
64,
30,
21,
50,
49,
57,
60,
63,
68,
27,
64,
69,
70,
71,
74,
25,
75,
78,
79,
84,
85,
76,
76,
82,
82,
86,
87,
88,
89,
92,
93,
91,
91,
94,
94
}
}
}
}
}
},
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 { 251, 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 17
},
{
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 16
},
{
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 21
},
{
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 '00000371F07FFE000000000000000000000000000001600000003060
C180000000005801F400001E00100800000D2CE19E063ECEF3C99200A80335F75C008280203122
2008D9A1BE6C980A76F6C291B394700866F611D8D8079CCBE08EA0000000000200004000000000
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)-2-[[2-[(2S,5S,8S,11S,14S,26S)-26-[[(2S)-2-acetamido-3
-(4-hydroxyphenyl)propanoyl]amino]-8-(3-amino-3-oxo-propyl)-5-(hydroxymethyl)-
11-[(4-hydroxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-14-isobutyl-3,6,9,12,15,2
7-hexaoxo-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]acetyl]amino]-3-(4-hydr
oxyphenyl)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 "(2S)-2-[[2-[(2S,5S,8S,11S,14S,26S)-26-[[(2S)-2-acetamido-3
-(4-hydroxyphenyl)-1-oxopropyl]amino]-8-(3-amino-3-oxopropyl)-5-(hydroxymethyl
)-11-[(4-hydroxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-3,6
,9,12,15,27-hexaoxo-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]-1-oxoethyl]a
mino]-3-(4-hydroxyphenyl)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 "(2S)-2-[[2-[(2S,5S,8S,11S,14S,26S)-26-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)prop
anoyl]amino]-8-(3-amino-3-oxopropyl)-5-(hydroxymethyl)-11-[(4-hydroxyphenyl)me
thyl]-2-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-3,6,9,12,15,27-hexaox
o-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]acetyl]amino]-3-(4-hydroxypheny
l)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 "(2S)-2-[[2-[(2S,5S,8S,11S,14S,26S)-26-[[(2S)-2-acetamido-3
-(4-hydroxyphenyl)propanoyl]amino]-8-(3-amino-3-oxopropyl)-5-(hydroxymethyl)-1
1-[(4-hydroxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-3,6,9,
12,15,27-hexaoxo-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]acetyl]amino]-3-
(4-hydroxyphenyl)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 "(2S)-2-[2-[(2S,5S,8S,11S,14S,26S)-26-[[(2S)-2-acetamido-3-
(4-hydroxyphenyl)propanoyl]amino]-8-(3-azanyl-3-oxidanylidene-propyl)-5-(hydro
xymethyl)-11-[(4-hydroxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-14-(2-methylpro
pyl)-3,6,9,12,15,27-hexakis(oxidanylidene)-1,4,7,10,13,16,21-heptazacyclohepta
cos-16-yl]ethanoylamino]-3-(4-hydroxyphenyl)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 "(2S)-2-[[2-[(2S,5S,8S,11S,14S,26S)-26-[[(2S)-2-acetamido-3
-(4-hydroxyphenyl)propanoyl]amino]-8-(3-amino-3-keto-propyl)-11-(4-hydroxybenz
yl)-2-(1H-indol-3-ylmethyl)-14-isobutyl-3,6,9,12,15,27-hexaketo-5-methylol-1,4
,7,10,13,16,21-heptazacycloheptacos-16-yl]acetyl]amino]-3-(4-hydroxyphenyl)pro
pionic 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/C66H86N12O16/c1-38(2)30-54-65(92)78(36-58(85)71-5
5(66(93)94)33-42-17-23-46(83)24-18-42)29-9-8-28-68-27-7-6-12-49(72-61(88)51(70
-39(3)80)31-40-13-19-44(81)20-14-40)59(86)75-53(34-43-35-69-48-11-5-4-10-47(43
)48)63(90)77-56(37-79)64(91)73-50(25-26-57(67)84)60(87)74-52(62(89)76-54)32-41
-15-21-45(82)22-16-41/h4-5,10-11,13-24,35,38,49-56,68-69,79,81-83H,6-9,12,25-3
4,36-37H2,1-3H3,(H2,67,84)(H,70,80)(H,71,85)(H,72,88)(H,73,91)(H,74,87)(H,75,8
6)(H,76,89)(H,77,90)(H,93,94)/t49-,50-,51-,52-,53-,54-,55-,56-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CKINEFIHIDVRSD-MENCHSDRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 9, 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 "1302.62847470"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C66H86N12O16"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1303.5"
},
{
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)CC1C(=O)N(CCCCNCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(
C(=O)N1)CC2=CC=C(C=C2)O)CCC(=O)N)CO)CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CC=C(C=C5)O
)NC(=O)C)CC(=O)NC(CC6=CC=C(C=C6)O)C(=O)O"
},
{
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]1C(=O)N(CCCCNCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H]
(C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)CCC(=O)N)CO)CC3=CNC4=CC=CC=C4
3)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)C)CC(=O)N[C@@H](CC6=CC=C(C=C6)O)C(=O)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 { 442, 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 "1302.62847470"
}
},
count {
heavy-atom 94,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}