PC-Compounds ::= {
{
id {
id cid 9876840
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
11,
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,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
36,
36,
38,
38,
39,
40,
40,
41,
44,
44,
44,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
52,
52,
53,
53,
53,
55,
55,
55,
57,
57,
59,
59,
59,
60,
60,
60,
61,
61,
61,
62,
62,
63,
63,
64,
64,
65,
65,
66,
66,
67,
67,
68,
68,
69,
69,
70,
70,
71,
72,
72,
73,
73,
74,
74,
75,
75,
76,
76,
77,
77,
78,
79,
79,
80,
80,
81,
82,
82,
83,
83,
84
},
aid2 {
29,
37,
39,
41,
42,
43,
51,
54,
56,
58,
21,
28,
39,
24,
29,
31,
25,
34,
37,
22,
36,
41,
43,
47,
116,
40,
51,
117,
42,
48,
118,
45,
56,
129,
52,
54,
134,
55,
58,
140,
23,
29,
85,
26,
37,
86,
27,
87,
88,
30,
42,
89,
32,
43,
90,
33,
91,
92,
28,
93,
94,
95,
96,
35,
97,
98,
35,
99,
100,
38,
101,
102,
36,
103,
104,
38,
105,
106,
107,
108,
109,
110,
111,
112,
40,
44,
113,
45,
49,
50,
114,
46,
115,
57,
119,
120,
53,
54,
121,
58,
60,
128,
122,
123,
124,
125,
126,
127,
52,
59,
130,
62,
131,
132,
56,
61,
133,
63,
64,
65,
135,
136,
137,
138,
139,
66,
141,
142,
67,
68,
69,
143,
70,
144,
72,
73,
74,
75,
76,
145,
77,
146,
71,
147,
71,
148,
149,
79,
150,
80,
151,
82,
152,
83,
153,
78,
154,
78,
155,
156,
81,
157,
81,
158,
159,
84,
160,
84,
161,
162
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 21,
above 11,
top 23,
bottom 29,
below 85,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 14,
top 26,
bottom 37,
below 86,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 12,
top 30,
bottom 42,
below 89,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 13,
top 32,
bottom 43,
below 90,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 16,
top 44,
bottom 39,
below 113,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 18,
top 46,
bottom 41,
below 115,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 15,
top 53,
bottom 54,
below 121,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 17,
top 60,
bottom 58,
below 128,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 19,
top 59,
bottom 51,
below 130,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 20,
top 61,
bottom 56,
below 133,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 2, 10, 0 },
{ 89282, 10, -4 },
{ 53301, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 97942, 10, -4 },
{ 2129, 10, -3 },
{ 3732, 10, -3 },
{ 106603, 10, -4 },
{ 105312, 10, -4 },
{ 25341, 10, -4 },
{ 35228, 10, -4 },
{ 2866, 10, -3 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 116065, 10, -4 },
{ 101261, 10, -4 },
{ 116065, 10, -4 },
{ 52619, 10, -4 },
{ 91374, 10, -4 },
{ 97942, 10, -4 },
{ 121901, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 75382, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 97942, 10, -4 },
{ 68954, 10, -4 },
{ 8523, 10, -3 },
{ 82359, 10, -4 },
{ 3732, 10, -3 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 72374, 10, -4 },
{ 8865, 10, -3 },
{ 82222, 10, -4 },
{ 91755, 10, -4 },
{ 74698, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 93492, 10, -4 },
{ 76435, 10, -4 },
{ 85832, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 20891, 10, -4 },
{ 105712, 10, -4 },
{ 17636, 10, -4 },
{ 15925, 10, -4 },
{ 3822, 10, -3 },
{ 107502, 10, -4 },
{ 108967, 10, -4 },
{ 110677, 10, -4 },
{ 19445, 10, -4 },
{ 26628, 10, -4 },
{ 3522, 10, -3 },
{ 41393, 10, -4 },
{ 52156, 10, -4 },
{ 44272, 10, -4 },
{ 44272, 10, -4 },
{ 52156, 10, -4 },
{ 113554, 10, -4 },
{ 121439, 10, -4 },
{ 107157, 10, -4 },
{ 99974, 10, -4 },
{ 121439, 10, -4 },
{ 113554, 10, -4 },
{ 57227, 10, -4 },
{ 57227, 10, -4 },
{ 91383, 10, -4 },
{ 85209, 10, -4 },
{ 12651, 10, -3 },
{ 12651, 10, -3 },
{ 6001, 10, -3 },
{ 54641, 10, -4 },
{ 66592, 10, -4 },
{ 103312, 10, -4 },
{ 68051, 10, -4 },
{ 23291, 10, -4 },
{ 67452, 10, -4 },
{ 78067, 10, -4 },
{ 94651, 10, -4 },
{ 42881, 10, -4 },
{ 40611, 10, -4 },
{ 49081, 10, -4 },
{ 60201, 10, -4 },
{ 68671, 10, -4 },
{ 66401, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 77331, 10, -4 },
{ 83176, 10, -4 },
{ 87162, 10, -4 },
{ 40611, 10, -4 },
{ 66592, 10, -4 },
{ 86811, 10, -4 },
{ 824, 10, -2 },
{ 42881, 10, -4 },
{ 5135, 10, -3 },
{ 49081, 10, -4 },
{ 5135, 10, -3 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 62848, 10, -4 },
{ 89215, 10, -4 },
{ 106603, 10, -4 },
{ 92573, 10, -4 },
{ 68389, 10, -4 },
{ 94756, 10, -4 },
{ 84343, 10, -4 },
{ 96505, 10, -4 },
{ 68872, 10, -4 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 120632, 10, -4 },
{ 106603, 10, -4 },
{ 120632, 10, -4 },
{ 99318, 10, -4 },
{ 71686, 10, -4 },
{ 86909, 10, -4 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 }
},
y {
{ -31595, 10, -4 },
{ 8405, 10, -4 },
{ -41595, 10, -4 },
{ 13405, 10, -4 },
{ -21595, 10, -4 },
{ -1595, 10, -4 },
{ -36595, 10, -4 },
{ -6595, 10, -4 },
{ 38405, 10, -4 },
{ 13405, 10, -4 },
{ -51595, 10, -4 },
{ -31595, 10, -4 },
{ 8405, 10, -4 },
{ 28405, 10, -4 },
{ -16595, 10, -4 },
{ -46595, 10, -4 },
{ -6595, 10, -4 },
{ 23405, 10, -4 },
{ -21595, 10, -4 },
{ 13405, 10, -4 },
{ -46595, 10, -4 },
{ 23405, 10, -4 },
{ -53266, 10, -4 },
{ -21595, 10, -4 },
{ -1595, 10, -4 },
{ 30076, 10, -4 },
{ -62344, 10, -4 },
{ -61314, 10, -4 },
{ -36595, 10, -4 },
{ -18548, 10, -4 },
{ -34643, 10, -4 },
{ -4643, 10, -4 },
{ 39153, 10, -4 },
{ 11452, 10, -4 },
{ -26595, 10, -4 },
{ 38123, 10, -4 },
{ 13405, 10, -4 },
{ 3405, 10, -4 },
{ -46595, 10, -4 },
{ -51595, 10, -4 },
{ 23405, 10, -4 },
{ -16595, 10, -4 },
{ -6595, 10, -4 },
{ -61595, 10, -4 },
{ 28405, 10, -4 },
{ 38405, 10, -4 },
{ -21595, 10, -4 },
{ -1595, 10, -4 },
{ -66595, 10, -4 },
{ -66595, 10, -4 },
{ -36595, 10, -4 },
{ -31595, 10, -4 },
{ -31595, 10, -4 },
{ -16595, 10, -4 },
{ 23405, 10, -4 },
{ 28405, 10, -4 },
{ 47802, 10, -4 },
{ 8405, 10, -4 },
{ -36595, 10, -4 },
{ -6595, 10, -4 },
{ 28405, 10, -4 },
{ -36595, 10, -4 },
{ 55462, 10, -4 },
{ 49538, 10, -4 },
{ -46443, 10, -4 },
{ 38405, 10, -4 },
{ -31595, 10, -4 },
{ -46595, 10, -4 },
{ 64859, 10, -4 },
{ 58935, 10, -4 },
{ 66595, 10, -4 },
{ -49864, 10, -4 },
{ -52871, 10, -4 },
{ 43405, 10, -4 },
{ 43405, 10, -4 },
{ -36595, 10, -4 },
{ -51595, 10, -4 },
{ -46595, 10, -4 },
{ -59712, 10, -4 },
{ -6272, 10, -3 },
{ -6614, 10, -3 },
{ 53405, 10, -4 },
{ 53405, 10, -4 },
{ 58405, 10, -4 },
{ -43148, 10, -4 },
{ 19957, 10, -4 },
{ -48258, 10, -4 },
{ -56374, 10, -4 },
{ -13143, 10, -4 },
{ -10048, 10, -4 },
{ 25067, 10, -4 },
{ 33183, 10, -4 },
{ -64262, 10, -4 },
{ -68409, 10, -4 },
{ -67514, 10, -4 },
{ -61974, 10, -4 },
{ -15456, 10, -4 },
{ -12879, 10, -4 },
{ -40312, 10, -4 },
{ -37735, 10, -4 },
{ -10312, 10, -4 },
{ -7735, 10, -4 },
{ 41071, 10, -4 },
{ 45218, 10, -4 },
{ 14544, 10, -4 },
{ 17121, 10, -4 },
{ -30743, 10, -4 },
{ -22448, 10, -4 },
{ 44323, 10, -4 },
{ 38783, 10, -4 },
{ -743, 10, -4 },
{ 7552, 10, -4 },
{ -54695, 10, -4 },
{ -67795, 10, -4 },
{ 31505, 10, -4 },
{ -19695, 10, -4 },
{ -50581, 10, -4 },
{ -3495, 10, -4 },
{ 42659, 10, -4 },
{ 37328, 10, -4 },
{ -24695, 10, -4 },
{ -61226, 10, -4 },
{ -69695, 10, -4 },
{ -71965, 10, -4 },
{ -71965, 10, -4 },
{ -69695, 10, -4 },
{ -61226, 10, -4 },
{ -7795, 10, -4 },
{ 17205, 10, -4 },
{ -28495, 10, -4 },
{ -30519, 10, -4 },
{ -37422, 10, -4 },
{ 20305, 10, -4 },
{ -18495, 10, -4 },
{ -36956, 10, -4 },
{ -30656, 10, -4 },
{ -11965, 10, -4 },
{ -9695, 10, -4 },
{ -1226, 10, -4 },
{ 10305, 10, -4 },
{ 29481, 10, -4 },
{ 22578, 10, -4 },
{ 54385, 10, -4 },
{ 44789, 10, -4 },
{ -25395, 10, -4 },
{ -49695, 10, -4 },
{ 69608, 10, -4 },
{ 60012, 10, -4 },
{ 72422, 10, -4 },
{ -45879, 10, -4 },
{ -50751, 10, -4 },
{ 40305, 10, -4 },
{ 40305, 10, -4 },
{ -33495, 10, -4 },
{ -57795, 10, -4 },
{ -49695, 10, -4 },
{ -61832, 10, -4 },
{ -66705, 10, -4 },
{ -72245, 10, -4 },
{ 56505, 10, -4 },
{ 56505, 10, -4 },
{ 64605, 10, -4 }
},
style {
annotation {
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wedge-up,
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wedge-up,
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aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
21,
22,
24,
25,
40,
45,
47,
48,
52,
55,
57,
57,
62,
62,
63,
64,
65,
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66,
66,
67,
68,
69,
70,
72,
73,
74,
75,
76,
77,
79,
80,
82,
83
},
aid2 {
85,
86,
89,
90,
44,
46,
53,
60,
59,
61,
63,
64,
67,
68,
69,
70,
72,
73,
74,
75,
76,
77,
71,
71,
79,
80,
82,
83,
78,
78,
81,
81,
84,
84
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
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value ival 1
},
{
urn {
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},
value fval { 235, 10, 1 }
},
{
urn {
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},
value ival 10
},
{
urn {
label "Count",
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source "Xemistry GmbH",
release "2021.10.14"
},
value ival 6
},
{
urn {
label "Count",
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datatype uint,
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},
value ival 9
},
{
urn {
label "Fingerprint",
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release "2021.10.14"
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value binary '00000371F07FFC00000000000000000000000000000162C58B003060
C1800000000000015400001E00100000000D28C19804320083C000008802215210000200002000
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},
{
urn {
label "IUPAC Name",
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datatype string,
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software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3S,9S,12S,15S,18S,24S,30S,33S,36S,39S)-9,12,33,36-tetrabe
nzyl-30-isopropyl-15-methyl-1,7,10,13,16,22,28,31,34,37-decazapentacyclo[37.3.
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},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3S,9S,12S,15S,18S,24S,30S,33S,36S,39S)-15-methyl-9,12,33,
36-tetrakis(phenylmethyl)-30-propan-2-yl-1,7,10,13,16,22,28,31,34,37-decazapen
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},
{
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 "(3S,9S,12S,15S,18S,24S,30S,33S,36S,39S)-9,12,33,36-tetrabenzyl-15-
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,29,32,35,38-decone"
},
{
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 "(3S,9S,12S,15S,18S,24S,30S,33S,36S,39S)-9,12,33,36-tetrabe
nzyl-15-methyl-30-propan-2-yl-1,7,10,13,16,22,28,31,34,37-decazapentacyclo[37.
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},
{
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 "(3S,9S,12S,15S,18S,24S,30S,33S,36S,39S)-15-methyl-9,12,33,
36-tetrakis(phenylmethyl)-30-propan-2-yl-1,7,10,13,16,22,28,31,34,37-decazapen
tacyclo[37.3.0.03,7.018,22.024,28]dotetracontane-2,8,11,14,17,23,29,32,35,38-d
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},
{
urn {
label "IUPAC Name",
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datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3S,9S,12S,15S,18S,24S,30S,33S,36S,39S)-9,12,33,36-tetrabe
nzyl-30-isopropyl-15-methyl-1,7,10,13,16,22,28,31,34,37-decazapentacyclo[37.3.
0.03,7.018,22.024,28]dotetracontane-2,8,11,14,17,23,29,32,35,38-pentaquinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C64H78N10O10/c1-40(2)54-64(84)74-35-19-31-53(74)6
3(83)71-32-16-28-50(71)59(79)65-41(3)55(75)66-46(36-42-20-8-4-9-21-42)57(77)69
-49(39-45-26-14-7-15-27-45)61(81)73-34-18-30-52(73)62(82)72-33-17-29-51(72)60(
80)68-47(37-43-22-10-5-11-23-43)56(76)67-48(58(78)70-54)38-44-24-12-6-13-25-44
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,80)(H,69,77)(H,70,78)/t41-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1"
},
{
urn {
label "InChIKey",
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datatype string,
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software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WTINJQXJTHUFRF-IHTIUHOMSA-N"
},
{
urn {
label "Log P",
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source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 6, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
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release "2021.10.14"
},
value sval "1146.59023872"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
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release "2021.10.14"
},
value sval "C64H78N10O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1147.4"
},
{
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 "CC1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NC
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C=CC=C8)CC9=CC=CC=C9"
},
{
urn {
label "SMILES",
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source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[
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{
urn {
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release "2021.10.14"
},
value fval { 256, 10, 0 }
},
{
urn {
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datatype string,
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},
value sval "1146.59023872"
}
},
count {
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atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}