PC-Compounds ::= {
{
id {
id cid 16072305
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
4,
5,
5,
6,
7,
8,
8,
9,
10,
10,
11,
12,
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,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
29,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
34,
34,
35,
35,
35,
36,
36,
38,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
43,
43,
45,
45,
46,
46,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
52,
52,
53,
54,
54,
55,
55,
56,
56,
57,
57,
58,
58,
59,
60,
60,
61,
61,
62,
62,
63,
63,
64,
65,
65,
66,
66,
67,
67,
68,
68,
69,
69,
70,
70,
70,
70,
72,
72,
72,
73,
73,
73,
74,
74,
74,
75,
75,
75,
76,
76,
77,
77,
77,
78,
78,
78
},
aid2 {
24,
89,
28,
29,
33,
112,
39,
118,
37,
38,
45,
122,
44,
46,
125,
47,
53,
71,
76,
25,
26,
29,
31,
34,
38,
28,
35,
95,
30,
44,
99,
37,
40,
107,
36,
49,
110,
42,
47,
111,
43,
53,
117,
52,
128,
129,
24,
26,
27,
79,
25,
80,
28,
81,
82,
83,
84,
85,
86,
30,
39,
88,
32,
37,
87,
33,
90,
91,
34,
92,
93,
94,
36,
96,
97,
41,
98,
42,
100,
101,
44,
45,
102,
43,
103,
104,
46,
105,
47,
106,
48,
108,
50,
109,
51,
113,
114,
52,
115,
116,
119,
120,
121,
54,
55,
123,
124,
56,
57,
126,
58,
127,
60,
61,
59,
130,
59,
131,
132,
62,
133,
63,
134,
64,
135,
64,
136,
65,
66,
67,
68,
137,
69,
138,
71,
139,
71,
140,
72,
73,
141,
142,
74,
143,
144,
75,
145,
146,
76,
147,
148,
77,
149,
150,
151,
152,
78,
153,
154,
155,
156,
157
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
double,
double,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 23,
above 24,
top 27,
bottom 26,
below 79,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 1,
top 23,
bottom 25,
below 80,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 14,
top 24,
bottom 28,
below 81,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 17,
top 29,
bottom 39,
below 88,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 15,
top 32,
bottom 37,
below 87,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 4,
top 34,
bottom 32,
below 92,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 19,
top 35,
bottom 41,
below 98,
parity any,
type tetrahedral
},
tetrahedral {
center 40,
above 18,
top 45,
bottom 44,
below 102,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 20,
top 46,
bottom 38,
below 105,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 21,
top 41,
bottom 47,
below 106,
parity any,
type tetrahedral
},
tetrahedral {
center 45,
above 8,
top 40,
bottom 48,
below 108,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 10,
top 42,
bottom 50,
below 109,
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
},
conformers {
{
x {
{ 32667, 10, -4 },
{ 41162, 10, -4 },
{ 72143, 10, -4 },
{ 127423, 10, -4 },
{ 84463, 10, -4 },
{ 105205, 10, -4 },
{ 124874, 10, -4 },
{ 109399, 10, -4 },
{ 75803, 10, -4 },
{ 124932, 10, -4 },
{ 8435, 10, -3 },
{ 96766, 10, -4 },
{ 6899, 10, -3 },
{ 58482, 10, -4 },
{ 119104, 10, -4 },
{ 58482, 10, -4 },
{ 84463, 10, -4 },
{ 93123, 10, -4 },
{ 61726, 10, -4 },
{ 100944, 10, -4 },
{ 80036, 10, -4 },
{ 38071, 10, -4 },
{ 46503, 10, -4 },
{ 42452, 10, -4 },
{ 49822, 10, -4 },
{ 5639, 10, -3 },
{ 41503, 10, -4 },
{ 49822, 10, -4 },
{ 67142, 10, -4 },
{ 75803, 10, -4 },
{ 110444, 10, -4 },
{ 112536, 10, -4 },
{ 122423, 10, -4 },
{ 126474, 10, -4 },
{ 58482, 10, -4 },
{ 65553, 10, -4 },
{ 101783, 10, -4 },
{ 119104, 10, -4 },
{ 75803, 10, -4 },
{ 93123, 10, -4 },
{ 75553, 10, -4 },
{ 109604, 10, -4 },
{ 82624, 10, -4 },
{ 84463, 10, -4 },
{ 99551, 10, -4 },
{ 115243, 10, -4 },
{ 92284, 10, -4 },
{ 96131, 10, -4 },
{ 51812, 10, -4 },
{ 119361, 10, -4 },
{ 102559, 10, -4 },
{ 47985, 10, -4 },
{ 87107, 10, -4 },
{ 112407, 10, -4 },
{ 99138, 10, -4 },
{ 84519, 10, -4 },
{ 118835, 10, -4 },
{ 105566, 10, -4 },
{ 115414, 10, -4 },
{ 7486, 10, -3 },
{ 9159, 10, -3 },
{ 72272, 10, -4 },
{ 89002, 10, -4 },
{ 79343, 10, -4 },
{ 76754, 10, -4 },
{ 67095, 10, -4 },
{ 83825, 10, -4 },
{ 64507, 10, -4 },
{ 81237, 10, -4 },
{ 44495, 10, -4 },
{ 71578, 10, -4 },
{ 47083, 10, -4 },
{ 34836, 10, -4 },
{ 56742, 10, -4 },
{ 32247, 10, -4 },
{ 5933, 10, -3 },
{ 22588, 10, -4 },
{ 2, 10, 0 },
{ 40311, 10, -4 },
{ 40834, 10, -4 },
{ 42052, 10, -4 },
{ 62555, 10, -4 },
{ 56381, 10, -4 },
{ 46872, 10, -4 },
{ 38403, 10, -4 },
{ 36134, 10, -4 },
{ 103573, 10, -4 },
{ 81172, 10, -4 },
{ 28526, 10, -4 },
{ 112545, 10, -4 },
{ 106371, 10, -4 },
{ 128615, 10, -4 },
{ 130128, 10, -4 },
{ 131839, 10, -4 },
{ 64682, 10, -4 },
{ 52493, 10, -4 },
{ 55382, 10, -4 },
{ 59472, 10, -4 },
{ 89832, 10, -4 },
{ 73682, 10, -4 },
{ 69697, 10, -4 },
{ 101111, 10, -4 },
{ 80922, 10, -4 },
{ 73948, 10, -4 },
{ 103825, 10, -4 },
{ 87008, 10, -4 },
{ 86923, 10, -4 },
{ 103536, 10, -4 },
{ 117432, 10, -4 },
{ 65501, 10, -4 },
{ 100944, 10, -4 },
{ 133623, 10, -4 },
{ 92145, 10, -4 },
{ 90762, 10, -4 },
{ 52082, 10, -4 },
{ 45759, 10, -4 },
{ 74047, 10, -4 },
{ 84463, 10, -4 },
{ 125011, 10, -4 },
{ 121915, 10, -4 },
{ 113712, 10, -4 },
{ 113384, 10, -4 },
{ 47715, 10, -4 },
{ 54038, 10, -4 },
{ 126607, 10, -4 },
{ 114527, 10, -4 },
{ 93033, 10, -4 },
{ 35698, 10, -4 },
{ 34296, 10, -4 },
{ 12494, 10, -3 },
{ 103446, 10, -4 },
{ 1194, 10, -2 },
{ 70476, 10, -4 },
{ 97579, 10, -4 },
{ 66283, 10, -4 },
{ 93386, 10, -4 },
{ 62711, 10, -4 },
{ 89814, 10, -4 },
{ 58518, 10, -4 },
{ 85621, 10, -4 },
{ 45035, 10, -4 },
{ 50671, 10, -4 },
{ 46543, 10, -4 },
{ 40907, 10, -4 },
{ 34295, 10, -4 },
{ 28659, 10, -4 },
{ 57283, 10, -4 },
{ 62919, 10, -4 },
{ 32788, 10, -4 },
{ 38424, 10, -4 },
{ 5879, 10, -3 },
{ 53154, 10, -4 },
{ 22048, 10, -4 },
{ 16412, 10, -4 },
{ 14011, 10, -4 },
{ 18395, 10, -4 },
{ 25989, 10, -4 }
},
y {
{ 7746, 10, -3 },
{ 57851, 10, -4 },
{ 64191, 10, -4 },
{ 6726, 10, -3 },
{ 92851, 10, -4 },
{ 33454, 10, -4 },
{ 24684, 10, -4 },
{ 63775, 10, -4 },
{ 57851, 10, -4 },
{ 42082, 10, -4 },
{ 42385, 10, -4 },
{ 19567, 10, -4 },
{ -50636, 10, -4 },
{ 77851, 10, -4 },
{ 42851, 10, -4 },
{ 57851, 10, -4 },
{ 72851, 10, -4 },
{ 47851, 10, -4 },
{ 31541, 10, -4 },
{ 31297, 10, -4 },
{ 2405, 10, -3 },
{ 19692, 10, -4 },
{ 886, 10, -2 },
{ 79522, 10, -4 },
{ 72851, 10, -4 },
{ 87569, 10, -4 },
{ 9726, 10, -3 },
{ 62851, 10, -4 },
{ 72851, 10, -4 },
{ 77851, 10, -4 },
{ 47851, 10, -4 },
{ 57569, 10, -4 },
{ 586, 10, -2 },
{ 49522, 10, -4 },
{ 47851, 10, -4 },
{ 4078, 10, -3 },
{ 42851, 10, -4 },
{ 32851, 10, -4 },
{ 87851, 10, -4 },
{ 57851, 10, -4 },
{ 4078, 10, -3 },
{ 36297, 10, -4 },
{ 33709, 10, -4 },
{ 62851, 10, -4 },
{ 65511, 10, -4 },
{ 44556, 10, -4 },
{ 36297, 10, -4 },
{ 74908, 10, -4 },
{ 30236, 10, -4 },
{ 53668, 10, -4 },
{ 82569, 10, -4 },
{ 20997, 10, -4 },
{ 16978, 10, -4 },
{ 80832, 10, -4 },
{ 91966, 10, -4 },
{ 7319, 10, -4 },
{ 88493, 10, -4 },
{ 99626, 10, -4 },
{ 9789, 10, -3 },
{ 4731, 10, -4 },
{ 248, 10, -4 },
{ -4928, 10, -4 },
{ -9411, 10, -4 },
{ -11999, 10, -4 },
{ -21659, 10, -4 },
{ -24247, 10, -4 },
{ -2873, 10, -3 },
{ -33906, 10, -4 },
{ -38389, 10, -4 },
{ -75131, 10, -4 },
{ -40977, 10, -4 },
{ -65472, 10, -4 },
{ -77719, 10, -4 },
{ -62884, 10, -4 },
{ -87379, 10, -4 },
{ -53224, 10, -4 },
{ -89967, 10, -4 },
{ -99626, 10, -4 },
{ 88278, 10, -4 },
{ 73536, 10, -4 },
{ 69404, 10, -4 },
{ 8823, 10, -3 },
{ 93769, 10, -4 },
{ 10036, 10, -3 },
{ 102629, 10, -4 },
{ 9416, 10, -3 },
{ 52856, 10, -4 },
{ 80951, 10, -4 },
{ 82074, 10, -4 },
{ 63769, 10, -4 },
{ 5823, 10, -3 },
{ 58278, 10, -4 },
{ 44513, 10, -4 },
{ 5263, 10, -3 },
{ 57851, 10, -4 },
{ 49456, 10, -4 },
{ 42482, 10, -4 },
{ 3957, 10, -3 },
{ 75951, 10, -4 },
{ 93677, 10, -4 },
{ 86774, 10, -4 },
{ 54944, 10, -4 },
{ 4388, 10, -3 },
{ 46769, 10, -4 },
{ 4253, 10, -3 },
{ 29325, 10, -4 },
{ 47851, 10, -4 },
{ 70261, 10, -4 },
{ 38755, 10, -4 },
{ 26622, 10, -4 },
{ 25097, 10, -4 },
{ 6726, 10, -3 },
{ 79658, 10, -4 },
{ 71808, 10, -4 },
{ 3643, 10, -3 },
{ 31578, 10, -4 },
{ 22445, 10, -4 },
{ 99051, 10, -4 },
{ 51114, 10, -4 },
{ 59318, 10, -4 },
{ 56222, 10, -4 },
{ 68524, 10, -4 },
{ 14803, 10, -4 },
{ 19655, 10, -4 },
{ 36112, 10, -4 },
{ 75006, 10, -4 },
{ 93042, 10, -4 },
{ 13964, 10, -4 },
{ 2461, 10, -3 },
{ 87416, 10, -4 },
{ 105452, 10, -4 },
{ 102639, 10, -4 },
{ 9115, 10, -4 },
{ 1853, 10, -4 },
{ -6533, 10, -4 },
{ -13795, 10, -4 },
{ -19863, 10, -4 },
{ -27125, 10, -4 },
{ -35511, 10, -4 },
{ -42773, 10, -4 },
{ -81308, 10, -4 },
{ -75672, 10, -4 },
{ -59296, 10, -4 },
{ -64932, 10, -4 },
{ -71543, 10, -4 },
{ -77179, 10, -4 },
{ -6906, 10, -3 },
{ -63424, 10, -4 },
{ -93555, 10, -4 },
{ -87919, 10, -4 },
{ -47048, 10, -4 },
{ -52684, 10, -4 },
{ -8379, 10, -3 },
{ -89426, 10, -4 },
{ -98021, 10, -4 },
{ -105615, 10, -4 },
{ -101231, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wavy,
wedge-up,
wedge-down,
wavy,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
23,
24,
25,
30,
31,
33,
36,
40,
42,
43,
45,
46,
51,
51,
54,
55,
56,
56,
57,
58,
60,
61,
62,
63,
65,
65,
66,
67,
68,
69
},
aid2 {
27,
1,
81,
39,
87,
4,
19,
102,
105,
21,
8,
10,
54,
55,
57,
58,
60,
61,
59,
59,
62,
63,
64,
64,
66,
67,
68,
69,
71,
71
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 195, 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 "2021.10.14"
},
value ival 15
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 12
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 19
},
{
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 "2021.10.14"
},
value binary '00000371F07FFC00000000000000000000000000000162C000003060
C0000000000000015000001E00100800000D3CE19806320683C006008802215210008208002420
000888818E0CC80E763684F53B967928E6F61198A987BEC9F08EE000000000000000C000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(3R,6S,9S,11R,15S,24S,25S,26S)-20-(2-aminoethylamino)-1
1,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-6-[(1R)-1-hydroxy-2-
phenyl-ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[2
2.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide"
},
{
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 "N-[(3R,6S,9S,11R,15S,24S,25S,26S)-20-(2-aminoethylamino)-1
1,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-6-[(1R)-1-hydroxy-2-
phenylethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22
.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide"
},
{
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-[(3R,6S,9S,11R,15S
,24S,25S,26S)-20-(2-aminoethylamino)-11,25-dihydroxy-
15-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-6-[(1R)-1-hydroxy-2-p
henylethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.
3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide"
},
{
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-[(3R,6S,9S,11R,15S,24S,25S,26S)-20-(2-aminoethylamino)-1
1,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-6-[(1R)-1-hydroxy-2-
phenylethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22
.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide"
},
{
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-[(3R,6S,9S,11R,15S,24S,25S,26S)-20-(2-azanylethylamino)-
3-(hydroxymethyl)-26-methyl-11,25-bis(oxidanyl)-15-[(1R)-1-oxidanylethyl]-2,5,
8,14,17,23-hexakis(oxidanylidene)-6-[(1R)-1-oxidanyl-2-phenyl-ethyl]-1,4,7,13,
16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide"
},
{
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-[(3R,6S,9S,11R,15S,24S,25S,26S)-20-(2-aminoethylamino)-1
1,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-phenyl-ethyl]-2,5,
8,14,17,23-hexaketo-26-methyl-3-methylol-1,4,7,13,16,22-hexazatricyclo[22.3.0.
09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C56H79N9O13/c1-4-5-6-7-8-12-25-78-41-21-19-37(20-
22-41)36-15-17-38(18-16-36)50(71)60-42-27-39(58-24-23-57)29-59-54(75)48-49(70)
33(2)30-65(48)55(76)43(32-66)61-53(74)47(45(69)26-35-13-10-9-11-14-35)63-52(73
)44-28-40(68)31-64(44)56(77)46(34(3)67)62-51(42)72/h9-11,13-22,33-34,39-40,42-
49,58,66-70H,4-8,12,23-32,57H2,1-3H3,(H,59,75)(H,60,71)(H,61,74)(H,62,72)(H,63
,73)/t33-,34+,39?,40+,42?,43+,44-,45+,46-,47-,48-,49-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JYBUOENGZWTZGU-JZCGONIASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 32, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1085.57973361"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C56H79N9O13"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1086.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NC3CC(CNC(=O)C4C(C
(CN4C(=O)C(NC(=O)C(NC(=O)C5CC(CN5C(=O)C(NC3=O)C(C)O)O)C(CC6=CC=CC=C6)O)CO)C)O)
NCCN"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NC3CC(CNC(=O)[C@@H
]4[C@H]([C@H](CN4C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]5C[C@H](CN5C(=O)[C@@H](NC
3=O)[C@@H](C)O)O)[C@@H](CC6=CC=CC=C6)O)CO)C)O)NCCN"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 335, 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 "1085.57973361"
}
},
count {
heavy-atom 78,
atom-chiral 12,
atom-chiral-def 10,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}