PC-Compounds ::= {
{
id {
id cid 71474156
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
3,
4,
5,
6,
6,
7,
7,
8,
8,
9,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
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,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
41,
41,
41,
42,
42,
43,
43,
43,
44,
44,
45,
45,
46,
46,
46,
47,
47,
49,
50,
50,
50,
51,
51,
51,
52,
53,
54,
54,
56,
57,
57,
58,
58,
59,
59,
59,
61,
61,
62,
63,
63,
64,
64,
64,
65,
66,
67,
67,
68,
69,
69,
69,
70,
71,
71,
71,
72,
72,
73,
73,
74,
76,
76,
76
},
aid2 {
44,
148,
39,
40,
48,
55,
58,
154,
62,
155,
65,
156,
60,
68,
75,
33,
40,
111,
39,
43,
59,
34,
48,
116,
41,
68,
71,
46,
55,
123,
49,
52,
125,
60,
69,
140,
72,
75,
150,
21,
22,
77,
78,
23,
79,
80,
24,
81,
82,
25,
83,
84,
26,
85,
86,
27,
87,
88,
28,
89,
90,
29,
91,
92,
30,
93,
94,
31,
95,
96,
32,
97,
98,
36,
99,
100,
39,
101,
102,
35,
44,
103,
37,
40,
104,
38,
105,
106,
50,
107,
108,
42,
109,
110,
45,
52,
47,
55,
112,
53,
57,
58,
60,
113,
114,
115,
49,
61,
48,
64,
117,
56,
63,
67,
119,
120,
121,
53,
54,
62,
118,
122,
56,
65,
124,
66,
126,
127,
128,
129,
130,
131,
73,
132,
66,
70,
133,
134,
135,
136,
70,
137,
74,
138,
72,
75,
76,
139,
141,
142,
143,
144,
145,
146,
74,
147,
149,
151,
152,
153
},
order {
single,
single,
double,
double,
double,
double,
single,
single,
single,
single,
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,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 33,
above 12,
top 35,
bottom 44,
below 103,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 14,
top 37,
bottom 40,
below 104,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 15,
top 47,
bottom 55,
below 112,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 13,
top 60,
bottom 58,
below 113,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 16,
top 64,
bottom 48,
below 117,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 69,
above 18,
top 75,
bottom 76,
below 139,
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
},
conformers {
{
x {
{ 115223, 10, -4 },
{ 68111, 10, -4 },
{ 103669, 10, -4 },
{ 104259, 10, -4 },
{ 95599, 10, -4 },
{ 75182, 10, -4 },
{ 43637, 10, -4 },
{ 43637, 10, -4 },
{ 50687, 10, -4 },
{ 64136, 10, -4 },
{ 8156, 10, -3 },
{ 91421, 10, -4 },
{ 55864, 10, -4 },
{ 86938, 10, -4 },
{ 80866, 10, -4 },
{ 86938, 10, -4 },
{ 117329, 10, -4 },
{ 67418, 10, -4 },
{ 69312, 10, -4 },
{ 37932, 10, -4 },
{ 4052, 10, -3 },
{ 45003, 10, -4 },
{ 33449, 10, -4 },
{ 42415, 10, -4 },
{ 36037, 10, -4 },
{ 49486, 10, -4 },
{ 28966, 10, -4 },
{ 46898, 10, -4 },
{ 31554, 10, -4 },
{ 53969, 10, -4 },
{ 24483, 10, -4 },
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{ 98492, 10, -4 },
{ 86938, 10, -4 },
{ 95904, 10, -4 },
{ 27071, 10, -4 },
{ 78278, 10, -4 },
{ 102975, 10, -4 },
{ 58452, 10, -4 },
{ 9401, 10, -3 },
{ 78278, 10, -4 },
{ 69618, 10, -4 },
{ 62935, 10, -4 },
{ 108152, 10, -4 },
{ 101412, 10, -4 },
{ 95599, 10, -4 },
{ 69618, 10, -4 },
{ 95599, 10, -4 },
{ 11033, 10, -3 },
{ 2, 10, 0 },
{ 60958, 10, -4 },
{ 112793, 10, -4 },
{ 69618, 10, -4 },
{ 60958, 10, -4 },
{ 86938, 10, -4 },
{ 69618, 10, -4 },
{ 60958, 10, -4 },
{ 72594, 10, -4 },
{ 46204, 10, -4 },
{ 60346, 10, -4 },
{ 93035, 10, -4 },
{ 52298, 10, -4 },
{ 60958, 10, -4 },
{ 105258, 10, -4 },
{ 52298, 10, -4 },
{ 52298, 10, -4 },
{ 110871, 10, -4 },
{ 73795, 10, -4 },
{ 64829, 10, -4 },
{ 52298, 10, -4 },
{ 90526, 10, -4 },
{ 76383, 10, -4 },
{ 93575, 10, -4 },
{ 102493, 10, -4 },
{ 719, 10, -2 },
{ 5517, 10, -3 },
{ 32313, 10, -4 },
{ 34376, 10, -4 },
{ 46139, 10, -4 },
{ 44076, 10, -4 },
{ 50622, 10, -4 },
{ 48559, 10, -4 },
{ 2783, 10, -3 },
{ 29893, 10, -4 },
{ 36796, 10, -4 },
{ 38858, 10, -4 },
{ 41656, 10, -4 },
{ 39593, 10, -4 },
{ 55105, 10, -4 },
{ 53042, 10, -4 },
{ 23347, 10, -4 },
{ 2541, 10, -3 },
{ 41278, 10, -4 },
{ 43342, 10, -4 },
{ 37173, 10, -4 },
{ 3511, 10, -3 },
{ 59588, 10, -4 },
{ 57525, 10, -4 },
{ 18864, 10, -4 },
{ 20927, 10, -4 },
{ 45762, 10, -4 },
{ 47824, 10, -4 },
{ 92504, 10, -4 },
{ 92927, 10, -4 },
{ 90285, 10, -4 },
{ 92348, 10, -4 },
{ 3269, 10, -3 },
{ 30627, 10, -4 },
{ 74293, 10, -4 },
{ 82264, 10, -4 },
{ 85433, 10, -4 },
{ 73894, 10, -4 },
{ 56946, 10, -4 },
{ 113231, 10, -4 },
{ 105532, 10, -4 },
{ 81569, 10, -4 },
{ 99983, 10, -4 },
{ 115598, 10, -4 },
{ 24384, 10, -4 },
{ 15616, 10, -4 },
{ 15616, 10, -4 },
{ 74987, 10, -4 },
{ 81569, 10, -4 },
{ 74987, 10, -4 },
{ 123456, 10, -4 },
{ 60958, 10, -4 },
{ 73134, 10, -4 },
{ 7877, 10, -3 },
{ 446, 10, -2 },
{ 40216, 10, -4 },
{ 47809, 10, -4 },
{ 87506, 10, -4 },
{ 60958, 10, -4 },
{ 103653, 10, -4 },
{ 111247, 10, -4 },
{ 106863, 10, -4 },
{ 46928, 10, -4 },
{ 1164, 10, -2 },
{ 60445, 10, -4 },
{ 73406, 10, -4 },
{ 46928, 10, -4 },
{ 9213, 10, -3 },
{ 96514, 10, -4 },
{ 88921, 10, -4 },
{ 82002, 10, -4 },
{ 7994, 10, -3 },
{ 88382, 10, -4 },
{ 121212, 10, -4 },
{ 102829, 10, -4 },
{ 63324, 10, -4 },
{ 53565, 10, -4 },
{ 49181, 10, -4 },
{ 56775, 10, -4 },
{ 81171, 10, -4 },
{ 38268, 10, -4 },
{ 38268, 10, -4 }
},
y {
{ -124371, 10, -4 },
{ 44812, 10, -4 },
{ -10057, 10, -3 },
{ -86087, 10, -4 },
{ -51087, 10, -4 },
{ 37741, 10, -4 },
{ -81087, 10, -4 },
{ -71087, 10, -4 },
{ 13246, 10, -4 },
{ -36945, 10, -4 },
{ -5379, 10, -4 },
{ -112818, 10, -4 },
{ 32564, 10, -4 },
{ -86087, 10, -4 },
{ -41428, 10, -4 },
{ -66087, 10, -4 },
{ -143901, 10, -4 },
{ 8763, 10, -4 },
{ -17627, 10, -4 },
{ 99485, 10, -4 },
{ 109145, 10, -4 },
{ 92414, 10, -4 },
{ 116216, 10, -4 },
{ 82755, 10, -4 },
{ 125875, 10, -4 },
{ 75684, 10, -4 },
{ 132946, 10, -4 },
{ 66025, 10, -4 },
{ 142605, 10, -4 },
{ 58954, 10, -4 },
{ 149676, 10, -4 },
{ 49295, 10, -4 },
{ -119889, 10, -4 },
{ -96087, 10, -4 },
{ -129548, 10, -4 },
{ 159336, 10, -4 },
{ -101087, 10, -4 },
{ -136619, 10, -4 },
{ 42223, 10, -4 },
{ -103158, 10, -4 },
{ -51087, 10, -4 },
{ -96087, 10, -4 },
{ 25493, 10, -4 },
{ -1173, 10, -2 },
{ -146436, 10, -4 },
{ -71087, 10, -4 },
{ -56087, 10, -4 },
{ -81087, 10, -4 },
{ -15096, 10, -3 },
{ 166407, 10, -4 },
{ -81087, 10, -4 },
{ -135055, 10, -4 },
{ -86087, 10, -4 },
{ -71087, 10, -4 },
{ -56087, 10, -4 },
{ -66087, 10, -4 },
{ -101087, 10, -4 },
{ 28082, 10, -4 },
{ 29976, 10, -4 },
{ 15834, 10, -4 },
{ -151897, 10, -4 },
{ -86087, 10, -4 },
{ -51087, 10, -4 },
{ -73676, 10, -4 },
{ -66087, 10, -4 },
{ -96087, 10, -4 },
{ -160946, 10, -4 },
{ -34357, 10, -4 },
{ -896, 10, -4 },
{ -56087, 10, -4 },
{ -3884, 10, -3 },
{ -24698, 10, -4 },
{ -161882, 10, -4 },
{ -166407, 10, -4 },
{ -7967, 10, -4 },
{ -3485, 10, -4 },
{ 102106, 10, -4 },
{ 94407, 10, -4 },
{ 106525, 10, -4 },
{ 114224, 10, -4 },
{ 89794, 10, -4 },
{ 97493, 10, -4 },
{ 118836, 10, -4 },
{ 111137, 10, -4 },
{ 85375, 10, -4 },
{ 77676, 10, -4 },
{ 123255, 10, -4 },
{ 130954, 10, -4 },
{ 73064, 10, -4 },
{ 80763, 10, -4 },
{ 135566, 10, -4 },
{ 127867, 10, -4 },
{ 68645, 10, -4 },
{ 60946, 10, -4 },
{ 139985, 10, -4 },
{ 147684, 10, -4 },
{ 56334, 10, -4 },
{ 64033, 10, -4 },
{ 152297, 10, -4 },
{ 144598, 10, -4 },
{ 51915, 10, -4 },
{ 44216, 10, -4 },
{ -121493, 10, -4 },
{ -94483, 10, -4 },
{ -126928, 10, -4 },
{ -134627, 10, -4 },
{ 156715, 10, -4 },
{ 164414, 10, -4 },
{ -105837, 10, -4 },
{ -105837, 10, -4 },
{ -114422, 10, -4 },
{ -46703, 10, -4 },
{ 23888, 10, -4 },
{ -113744, 10, -4 },
{ -111681, 10, -4 },
{ -82987, 10, -4 },
{ -66703, 10, -4 },
{ -129526, 10, -4 },
{ 170791, 10, -4 },
{ 170791, 10, -4 },
{ 162023, 10, -4 },
{ -82987, 10, -4 },
{ -69187, 10, -4 },
{ -69187, 10, -4 },
{ -14485, 10, -3 },
{ -107287, 10, -4 },
{ 21905, 10, -4 },
{ 27541, 10, -4 },
{ 35965, 10, -4 },
{ 28371, 10, -4 },
{ 23987, 10, -4 },
{ -149092, 10, -4 },
{ -44887, 10, -4 },
{ -79664, 10, -4 },
{ -7528, 10, -3 },
{ -67687, 10, -4 },
{ -99187, 10, -4 },
{ -163751, 10, -4 },
{ 3488, 10, -4 },
{ 10368, 10, -4 },
{ -52987, 10, -4 },
{ -44828, 10, -4 },
{ -37235, 10, -4 },
{ -32851, 10, -4 },
{ -27318, 10, -4 },
{ -19619, 10, -4 },
{ -165268, 10, -4 },
{ -122767, 10, -4 },
{ -172598, 10, -4 },
{ -19231, 10, -4 },
{ 2504, 10, -4 },
{ -5089, 10, -4 },
{ -9473, 10, -4 },
{ 39345, 10, -4 },
{ -84187, 10, -4 },
{ -67987, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic
},
aid1 {
17,
17,
33,
34,
38,
38,
41,
42,
42,
43,
45,
45,
46,
47,
47,
49,
51,
51,
54,
54,
57,
61,
62,
63,
65,
67,
69,
73
},
aid2 {
49,
52,
12,
40,
45,
52,
15,
53,
57,
13,
49,
61,
64,
56,
63,
67,
53,
62,
56,
65,
66,
73,
66,
70,
70,
74,
18,
74
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 186, 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 11
},
{
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 10
},
{
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 27
},
{
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
C000000000005801F400001E00100800000C2CE19E063EC6F3C99200A803357754008280203122
2008D9A1BE6C980A76F6C295B394700866F611D8D807D8D8F38EA0000200000A00004000040000
140000000000000000'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 "(8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-2-[hexadecanoyl(methyl
)amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]acetyl]-methyl-amino]-3,18-d
ihydroxy-N-[(1S)-1-(hydroxymethyl)-2-(1H-indol-3-yl)ethyl]-11-methyl-10,13-dio
xo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-ca
rboxamide"
},
{
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 "(8S,11S,14S)-3,18-dihydroxy-N-[(2S)-1-hydroxy-3-(1H-indol-
3-yl)propan-2-yl]-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl(1-oxohexadecyl)am
ino]-1-oxopropyl]amino]-1-oxopropyl]amino]-1-oxoethyl]-methylamino]-11-methyl-
10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]eicosa-1(18),2,4,6(20),15(19),16-he
xaene-8-carboxamide"
},
{
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 "(8S,11S,14S)-14-[[2-[[(2R)-2-[
[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]
amino]acetyl]-methylamino]-3,18-dihydroxy-N-[(2S)-1-hydroxy-3-(1
H-indol-3-yl)propan-2-yl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3
.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide"
},
{
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 "(8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-2-[hexadecanoyl(methyl
)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dih
ydroxy-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-11-methyl-10,13-dioxo-9
,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbox
amide"
},
{
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 "(8S,11S,14S)-14-[2-[[(2R)-2-[[(2R)-2-[hexadecanoyl(methyl)
amino]-3-oxidanyl-propanoyl]amino]propanoyl]amino]ethanoyl-methyl-amino]-N-[(2
S)-1-(1H-indol-3-yl)-3-oxidanyl-propan-2-yl]-11-methyl-3,18-bis(oxidanyl)-10,1
3-bis(oxidanylidene)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(1
9),16-hexaene-8-carboxamide"
},
{
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 "(8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-2-[hexadecanoyl(methyl
)amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]acetyl]-methyl-amino]-3,18-d
ihydroxy-N-[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)ethyl]-10,13-diketo-11-methy
l-9,12-diazatricyclo[13.3.1.12,6]eicosa-1(18),2,4,6(20),15(19),16-hexaene-8-ca
rboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C57H80N8O11/c1-6-7-8-9-10-11-12-13-14-15-16-17-18
-23-50(70)64(4)47(35-67)56(75)60-36(2)53(72)59-33-51(71)65(5)52-39-25-27-49(69
)44(31-39)43-28-38(24-26-48(43)68)29-46(63-54(73)37(3)61-57(52)76)55(74)62-41(
34-66)30-40-32-58-45-22-20-19-21-42(40)45/h19-22,24-28,31-32,36-37,41,46-47,52
,58,66-69H,6-18,23,29-30,33-35H2,1-5H3,(H,59,72)(H,60,75)(H,61,76)(H,62,74)(H,
63,73)/t36-,37+,41+,46+,47-,52+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BCZBEHMFMIMZPX-FMXQNZRZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 76, 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 "1052.59465540"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C57H80N8O11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1053.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCCCCCCCCCCC(=O)N(C)C(CO)C(=O)NC(C)C(=O)NCC(=O)N(C)C1C
2=CC(=C(C=C2)O)C3=C(C=CC(=C3)CC(NC(=O)C(NC1=O)C)C(=O)NC(CC4=CNC5=CC=CC=C54)CO)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O
)N(C)[C@H]1C2=CC(=C(C=C2)O)C3=C(C=CC(=C3)C[C@H](NC(=O)[C@@H](NC1=O)C)C(=O)N[C@
@H](CC4=CNC5=CC=CC=C54)CO)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 { 283, 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 "1052.59465540"
}
},
count {
heavy-atom 76,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}