PC-Compounds ::= {
{
id {
id cid 2826718
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
6,
7,
8,
8,
9,
9,
10,
10,
11,
12,
12,
13,
14,
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,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34,
34,
38,
39,
39,
40,
40,
41,
41,
41,
42,
42,
43,
43,
44,
44,
44,
45,
45,
47,
47,
48,
48,
49,
49,
49,
51,
51,
52,
52,
53,
53,
53,
53,
54,
54,
54,
55,
55,
55,
56,
56,
56,
57,
57,
57,
58,
58,
58,
59,
59,
59,
60,
60,
61,
61,
61,
62,
63,
63,
63,
64,
64,
64,
65,
65,
65,
66,
66,
66,
67,
67,
68,
68,
68,
69,
69,
69,
70,
70,
71,
71,
71,
72,
72,
73,
73,
74,
74,
74,
75,
75,
76,
76
},
aid2 {
27,
101,
32,
108,
35,
36,
40,
118,
37,
38,
43,
125,
45,
129,
48,
132,
46,
51,
150,
50,
62,
77,
165,
26,
30,
35,
28,
33,
38,
36,
42,
95,
37,
41,
97,
34,
46,
98,
39,
50,
107,
42,
55,
109,
47,
62,
114,
52,
154,
155,
67,
161,
162,
27,
36,
78,
29,
79,
31,
37,
80,
30,
81,
82,
83,
84,
32,
85,
86,
33,
87,
88,
89,
35,
40,
90,
39,
48,
91,
49,
92,
45,
46,
93,
43,
94,
44,
96,
47,
99,
100,
51,
102,
50,
103,
54,
104,
52,
105,
106,
60,
110,
111,
112,
56,
57,
66,
113,
115,
116,
117,
67,
119,
120,
58,
121,
122,
59,
123,
124,
68,
71,
126,
61,
127,
128,
72,
73,
63,
130,
131,
64,
65,
133,
134,
69,
135,
136,
70,
140,
141,
137,
138,
139,
142,
143,
74,
144,
145,
70,
146,
147,
148,
149,
151,
152,
153,
75,
156,
76,
157,
158,
159,
160,
77,
163,
77,
164
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
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,
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,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 26,
above 16,
top 27,
bottom 36,
below 78,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 1,
top 29,
bottom 26,
below 79,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 17,
top 31,
bottom 37,
below 80,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 2,
top 33,
bottom 31,
below 87,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 20,
top 40,
bottom 35,
below 90,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 21,
top 48,
bottom 38,
below 91,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 5,
top 34,
bottom 49,
below 92,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 19,
top 45,
bottom 46,
below 93,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 18,
top 43,
bottom 22,
below 94,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 8,
top 42,
bottom 44,
below 96,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 9,
top 41,
bottom 51,
below 102,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 23,
top 44,
bottom 50,
below 103,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 10,
top 39,
bottom 54,
below 104,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 12,
top 60,
bottom 45,
below 110,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 56,
top 57,
bottom 66,
below 113,
parity any,
type tetrahedral
},
tetrahedral {
center 58,
above 56,
top 68,
bottom 71,
below 126,
parity any,
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
},
conformers {
{
x {
{ 4461, 10, -3 },
{ 122113, 10, -4 },
{ 54745, 10, -4 },
{ 75742, 10, -4 },
{ 81036, 10, -4 },
{ 105134, 10, -4 },
{ 123087, 10, -4 },
{ 64493, 10, -4 },
{ 106321, 10, -4 },
{ 12583, 10, -3 },
{ 69152, 10, -4 },
{ 91473, 10, -4 },
{ 10313, 10, -3 },
{ 93471, 10, -4 },
{ 122185, 10, -4 },
{ 55833, 10, -4 },
{ 113794, 10, -4 },
{ 67081, 10, -4 },
{ 87813, 10, -4 },
{ 79152, 10, -4 },
{ 100542, 10, -4 },
{ 5135, 10, -3 },
{ 81224, 10, -4 },
{ 57236, 10, -4 },
{ 25369, 10, -4 },
{ 58421, 10, -4 },
{ 5007, 10, -3 },
{ 105133, 10, -4 },
{ 4235, 10, -3 },
{ 45904, 10, -4 },
{ 107225, 10, -4 },
{ 117113, 10, -4 },
{ 121164, 10, -4 },
{ 70492, 10, -4 },
{ 60833, 10, -4 },
{ 67081, 10, -4 },
{ 96473, 10, -4 },
{ 113794, 10, -4 },
{ 110201, 10, -4 },
{ 71798, 10, -4 },
{ 87813, 10, -4 },
{ 6001, 10, -3 },
{ 67081, 10, -4 },
{ 76741, 10, -4 },
{ 96473, 10, -4 },
{ 79152, 10, -4 },
{ 83812, 10, -4 },
{ 11586, 10, -3 },
{ 63864, 10, -4 },
{ 93471, 10, -4 },
{ 96473, 10, -4 },
{ 65169, 10, -4 },
{ 58809, 10, -4 },
{ 11155, 10, -3 },
{ 4269, 10, -3 },
{ 61397, 10, -4 },
{ 6588, 10, -3 },
{ 54326, 10, -4 },
{ 63292, 10, -4 },
{ 102901, 10, -4 },
{ 70363, 10, -4 },
{ 83812, 10, -4 },
{ 67775, 10, -4 },
{ 76741, 10, -4 },
{ 74846, 10, -4 },
{ 4915, 10, -3 },
{ 3403, 10, -3 },
{ 56914, 10, -4 },
{ 79329, 10, -4 },
{ 72258, 10, -4 },
{ 44667, 10, -4 },
{ 99481, 10, -4 },
{ 112749, 10, -4 },
{ 49843, 10, -4 },
{ 105909, 10, -4 },
{ 119177, 10, -4 },
{ 115757, 10, -4 },
{ 58633, 10, -4 },
{ 54445, 10, -4 },
{ 98263, 10, -4 },
{ 36825, 10, -4 },
{ 38972, 10, -4 },
{ 46862, 10, -4 },
{ 39914, 10, -4 },
{ 107234, 10, -4 },
{ 101061, 10, -4 },
{ 113738, 10, -4 },
{ 124818, 10, -4 },
{ 126529, 10, -4 },
{ 78116, 10, -4 },
{ 107257, 10, -4 },
{ 76716, 10, -4 },
{ 95174, 10, -4 },
{ 56236, 10, -4 },
{ 7281, 10, -3 },
{ 71466, 10, -4 },
{ 82443, 10, -4 },
{ 82253, 10, -4 },
{ 81819, 10, -4 },
{ 7412, 10, -3 },
{ 38419, 10, -4 },
{ 98593, 10, -4 },
{ 88196, 10, -4 },
{ 118533, 10, -4 },
{ 57951, 10, -4 },
{ 61001, 10, -4 },
{ 98937, 10, -4 },
{ 128313, 10, -4 },
{ 5135, 10, -3 },
{ 90484, 10, -4 },
{ 71082, 10, -4 },
{ 68032, 10, -4 },
{ 57204, 10, -4 },
{ 75235, 10, -4 },
{ 105955, 10, -4 },
{ 108877, 10, -4 },
{ 117144, 10, -4 },
{ 81846, 10, -4 },
{ 46675, 10, -4 },
{ 38704, 10, -4 },
{ 64954, 10, -4 },
{ 67016, 10, -4 },
{ 69436, 10, -4 },
{ 71499, 10, -4 },
{ 58505, 10, -4 },
{ 52722, 10, -4 },
{ 59736, 10, -4 },
{ 57673, 10, -4 },
{ 110306, 10, -4 },
{ 73919, 10, -4 },
{ 75982, 10, -4 },
{ 129339, 10, -4 },
{ 64219, 10, -4 },
{ 62156, 10, -4 },
{ 73184, 10, -4 },
{ 71122, 10, -4 },
{ 50755, 10, -4 },
{ 43161, 10, -4 },
{ 47545, 10, -4 },
{ 78402, 10, -4 },
{ 80465, 10, -4 },
{ 30044, 10, -4 },
{ 38015, 10, -4 },
{ 60471, 10, -4 },
{ 62534, 10, -4 },
{ 82885, 10, -4 },
{ 84948, 10, -4 },
{ 68702, 10, -4 },
{ 66639, 10, -4 },
{ 91473, 10, -4 },
{ 46272, 10, -4 },
{ 38678, 10, -4 },
{ 43062, 10, -4 },
{ 58045, 10, -4 },
{ 51508, 10, -4 },
{ 93375, 10, -4 },
{ 114869, 10, -4 },
{ 45459, 10, -4 },
{ 45459, 10, -4 },
{ 54228, 10, -4 },
{ 2, 10, 0 },
{ 25369, 10, -4 },
{ 103788, 10, -4 },
{ 125283, 10, -4 },
{ 120064, 10, -4 }
},
y {
{ 36899, 10, -4 },
{ 60986, 10, -4 },
{ 76922, 10, -4 },
{ 50669, 10, -4 },
{ 85318, 10, -4 },
{ 31578, 10, -4 },
{ 30269, 10, -4 },
{ 11868, 10, -4 },
{ 58313, 10, -4 },
{ 7683, 10, -4 },
{ 56577, 10, -4 },
{ 75237, 10, -4 },
{ 2222, 10, -3 },
{ -4863, 10, -4 },
{ 97218, 10, -4 },
{ 60328, 10, -4 },
{ 36577, 10, -4 },
{ 35669, 10, -4 },
{ 41577, 10, -4 },
{ 66577, 10, -4 },
{ 12561, 10, -4 },
{ 23599, 10, -4 },
{ 7385, 10, -4 },
{ 103581, 10, -4 },
{ 28598, 10, -4 },
{ 50669, 10, -4 },
{ 45276, 10, -4 },
{ 41577, 10, -4 },
{ 51539, 10, -4 },
{ 60823, 10, -4 },
{ 51295, 10, -4 },
{ 52325, 10, -4 },
{ 43247, 10, -4 },
{ 71577, 10, -4 },
{ 68988, 10, -4 },
{ 45669, 10, -4 },
{ 36577, 10, -4 },
{ 26577, 10, -4 },
{ 15149, 10, -4 },
{ 81491, 10, -4 },
{ 51577, 10, -4 },
{ 28598, 10, -4 },
{ 21527, 10, -4 },
{ 24115, 10, -4 },
{ 56577, 10, -4 },
{ 56577, 10, -4 },
{ 17044, 10, -4 },
{ 6904, 10, -4 },
{ 87579, 10, -4 },
{ 19632, 10, -4 },
{ 66577, 10, -4 },
{ 97493, 10, -4 },
{ -76267, 10, -4 },
{ -2119, 10, -4 },
{ 28598, 10, -4 },
{ -85926, 10, -4 },
{ -69196, 10, -4 },
{ -92997, 10, -4 },
{ -59537, 10, -4 },
{ 74237, 10, -4 },
{ -52466, 10, -4 },
{ -2275, 10, -4 },
{ -42806, 10, -4 },
{ -9346, 10, -4 },
{ -35735, 10, -4 },
{ -73679, 10, -4 },
{ 23598, 10, -4 },
{ -102657, 10, -4 },
{ -19005, 10, -4 },
{ -26076, 10, -4 },
{ -90409, 10, -4 },
{ 83634, 10, -4 },
{ 725, 10, -2 },
{ -109728, 10, -4 },
{ 91294, 10, -4 },
{ 80161, 10, -4 },
{ 89558, 10, -4 },
{ 42172, 10, -4 },
{ 40883, 10, -4 },
{ 46582, 10, -4 },
{ 54352, 10, -4 },
{ 4634, 10, -3 },
{ 66948, 10, -4 },
{ 62419, 10, -4 },
{ 57495, 10, -4 },
{ 51955, 10, -4 },
{ 57526, 10, -4 },
{ 38239, 10, -4 },
{ 46355, 10, -4 },
{ 75336, 10, -4 },
{ 7175, 10, -4 },
{ 77717, 10, -4 },
{ 47327, 10, -4 },
{ 33517, 10, -4 },
{ 33296, 10, -4 },
{ 17143, 10, -4 },
{ 38477, 10, -4 },
{ 71946, 10, -4 },
{ 27671, 10, -4 },
{ 29734, 10, -4 },
{ 37234, 10, -4 },
{ 5075, 10, -3 },
{ 1266, 10, -3 },
{ 12499, 10, -4 },
{ 89443, 10, -4 },
{ 82079, 10, -4 },
{ 6572, 10, -4 },
{ 60986, 10, -4 },
{ 17398, 10, -4 },
{ 64972, 10, -4 },
{ 95629, 10, -4 },
{ 102993, 10, -4 },
{ -70278, 10, -4 },
{ 578, 10, -3 },
{ 554, 10, -4 },
{ -7713, 10, -4 },
{ -4791, 10, -4 },
{ 91465, 10, -4 },
{ 33347, 10, -4 },
{ 33347, 10, -4 },
{ -91005, 10, -4 },
{ -83306, 10, -4 },
{ -74275, 10, -4 },
{ -66576, 10, -4 },
{ 10263, 10, -4 },
{ -87009, 10, -4 },
{ -54458, 10, -4 },
{ -62157, 10, -4 },
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{ -114112, 10, -4 },
{ 25498, 10, -4 },
{ 34798, 10, -4 },
{ 9712, 10, -3 },
{ 79084, 10, -4 },
{ 103044, 10, -4 }
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style {
annotation {
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wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
26,
27,
28,
32,
34,
39,
40,
41,
42,
43,
45,
47,
48,
51,
53,
58,
60,
60,
72,
73,
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76
},
aid2 {
78,
1,
80,
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90,
91,
5,
93,
22,
8,
9,
23,
10,
12,
66,
71,
72,
73,
75,
76,
77,
77
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
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value ival 1
},
{
urn {
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source "Xemistry GmbH",
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value fval { 19, 10, 2 }
},
{
urn {
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datatype uint,
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release "2021.10.14"
},
value ival 18
},
{
urn {
label "Count",
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value ival 16
},
{
urn {
label "Count",
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datatype uint,
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},
value ival 23
},
{
urn {
label "Fingerprint",
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datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
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value binary '00000371F07FFC00000000000000000000000000000162C000003000
00000000000000010000001E00100800000D3CE19806330683C002008802215210000200002020
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},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
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software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-aminoethyl
amino)-3-[(1R)-3-amino-1-hydroxy-propyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxy
phenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexa
oxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethy
l-tetradecanamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
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source "OpenEye Scientific Software",
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},
value sval "N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-aminoethyl
amino)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyp
henyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexao
xo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyl
tetradecanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(3S,6S,9S,11R,15S
,18S,20R,21S,24S,25S)-21-(2-aminoethyla
mino)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dih
ydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxy
ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13<
/SUP>]heptacosan-18-yl]-10,12-dimethyltetradecanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-aminoethyl
amino)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyp
henyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexao
xo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyl
tetradecanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-azanylethy
lamino)-3-[(1R)-3-azanyl-1-oxidanyl-propyl]-6-[(1S,2S)-2-(4-hydroxyphenyl)-1,2
-bis(oxidanyl)ethyl]-11,20,25-tris(oxidanyl)-15-[(1R)-1-oxidanylethyl]-2,5,8,1
4,17,23-hexakis(oxidanylidene)-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]hept
acosan-18-yl]-10,12-dimethyl-tetradecanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-aminoethyl
amino)-3-[(1R)-3-amino-1-hydroxy-propyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxy
phenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexa
keto-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimeth
yl-myristamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-1
3-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(3
6(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-3
3(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,7
0-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/t
28?,29?,30-,33-,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JYIKNQVWKBUSNH-OGZDCFRISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 3, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
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},
value sval "1092.64306214"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C52H88N10O15"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
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},
value sval "1093.3"
},
{
urn {
label "SMILES",
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datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O
)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CCN)O)O)NCCN)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[
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},
{
urn {
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source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 412, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1092.64306214"
}
},
count {
heavy-atom 77,
atom-chiral 16,
atom-chiral-def 14,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}