PC-Compounds ::= {
{
id {
id cid 9919689
},
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
},
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,
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,
9,
10,
10,
11,
12,
12,
13,
14,
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,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
34,
35,
35,
36,
36,
36,
38,
38,
38,
40,
40,
41,
41,
42,
42,
44,
44,
44,
45,
45,
46,
46,
47,
47,
48,
48,
50,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
55,
56,
56,
56,
57,
57,
57,
58,
58,
59,
59,
59,
60,
60,
60,
61,
61,
61,
62,
62,
62,
63,
63,
63,
64,
64,
64,
66,
67,
67,
67,
68,
68,
69,
69,
69,
70,
70,
71,
71,
72,
72,
73,
73
},
aid2 {
27,
96,
33,
34,
37,
39,
40,
126,
41,
129,
42,
130,
45,
138,
46,
141,
43,
48,
144,
49,
65,
66,
74,
154,
25,
28,
34,
29,
31,
37,
33,
38,
91,
36,
43,
95,
35,
49,
97,
39,
45,
98,
44,
66,
118,
65,
150,
151,
26,
33,
75,
27,
76,
77,
28,
78,
79,
80,
30,
39,
81,
32,
82,
83,
32,
84,
85,
86,
87,
35,
42,
88,
37,
40,
89,
41,
43,
90,
51,
92,
48,
93,
55,
94,
47,
49,
99,
46,
100,
47,
101,
102,
103,
58,
104,
52,
53,
60,
105,
65,
106,
107,
54,
108,
109,
56,
110,
111,
61,
63,
112,
113,
114,
115,
57,
116,
117,
59,
119,
120,
70,
71,
62,
121,
122,
123,
124,
125,
69,
127,
128,
64,
131,
132,
133,
134,
135,
67,
136,
137,
68,
68,
139,
140,
142,
143,
145,
146,
147,
72,
148,
73,
149,
74,
152,
74,
153
},
order {
single,
single,
double,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
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,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 25,
above 17,
top 26,
bottom 33,
below 75,
parity any,
type tetrahedral
},
tetrahedral {
center 27,
above 1,
top 26,
bottom 28,
below 78,
parity any,
type tetrahedral
},
tetrahedral {
center 29,
above 18,
top 30,
bottom 39,
below 81,
parity any,
type tetrahedral
},
tetrahedral {
center 35,
above 21,
top 34,
bottom 42,
below 88,
parity any,
type tetrahedral
},
tetrahedral {
center 36,
above 20,
top 37,
bottom 40,
below 89,
parity any,
type tetrahedral
},
tetrahedral {
center 38,
above 19,
top 41,
bottom 43,
below 90,
parity any,
type tetrahedral
},
tetrahedral {
center 40,
above 6,
top 36,
bottom 51,
below 92,
parity any,
type tetrahedral
},
tetrahedral {
center 41,
above 7,
top 38,
bottom 48,
below 93,
parity any,
type tetrahedral
},
tetrahedral {
center 42,
above 8,
top 35,
bottom 55,
below 94,
parity any,
type tetrahedral
},
tetrahedral {
center 44,
above 23,
top 47,
bottom 49,
below 99,
parity any,
type tetrahedral
},
tetrahedral {
center 45,
above 9,
top 22,
bottom 46,
below 100,
parity any,
type tetrahedral
},
tetrahedral {
center 46,
above 10,
top 45,
bottom 47,
below 101,
parity any,
type tetrahedral
},
tetrahedral {
center 48,
above 12,
top 41,
bottom 58,
below 104,
parity any,
type tetrahedral
},
tetrahedral {
center 50,
above 52,
top 53,
bottom 60,
below 105,
parity any,
type tetrahedral
},
tetrahedral {
center 54,
above 52,
top 61,
bottom 63,
below 112,
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
},
conformers {
{
x {
{ 106261, 10, -4 },
{ 84043, 10, -4 },
{ 103713, 10, -4 },
{ 50982, 10, -4 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 9047, 10, -3 },
{ 10377, 10, -3 },
{ 28082, 10, -4 },
{ 40565, 10, -4 },
{ 54641, 10, -4 },
{ 75622, 10, -4 },
{ 63188, 10, -4 },
{ 54641, 10, -4 },
{ 75605, 10, -4 },
{ 111264, 10, -4 },
{ 97942, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 79782, 10, -4 },
{ 3732, 10, -3 },
{ 58874, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 91374, 10, -4 },
{ 101261, 10, -4 },
{ 105312, 10, -4 },
{ 2866, 10, -3 },
{ 2129, 10, -3 },
{ 35228, 10, -4 },
{ 25341, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 88442, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 94081, 10, -4 },
{ 63301, 10, -4 },
{ 61463, 10, -4 },
{ 3732, 10, -3 },
{ 44392, 10, -4 },
{ 54392, 10, -4 },
{ 80622, 10, -4 },
{ 71122, 10, -4 },
{ 81289, 10, -4 },
{ 63301, 10, -4 },
{ 8836, 10, -3 },
{ 83877, 10, -4 },
{ 85772, 10, -4 },
{ 982, 10, -2 },
{ 76806, 10, -4 },
{ 79394, 10, -4 },
{ 88282, 10, -4 },
{ 72323, 10, -4 },
{ 7163, 10, -3 },
{ 92843, 10, -4 },
{ 74911, 10, -4 },
{ 76112, 10, -4 },
{ 6784, 10, -3 },
{ 63301, 10, -4 },
{ 65946, 10, -4 },
{ 70428, 10, -4 },
{ 63357, 10, -4 },
{ 90255, 10, -4 },
{ 86546, 10, -4 },
{ 97679, 10, -4 },
{ 94206, 10, -4 },
{ 10534, 10, -3 },
{ 103603, 10, -4 },
{ 84271, 10, -4 },
{ 91383, 10, -4 },
{ 85209, 10, -4 },
{ 97887, 10, -4 },
{ 108967, 10, -4 },
{ 110677, 10, -4 },
{ 22993, 10, -4 },
{ 15925, 10, -4 },
{ 17636, 10, -4 },
{ 41393, 10, -4 },
{ 3522, 10, -3 },
{ 26628, 10, -4 },
{ 19445, 10, -4 },
{ 84227, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 65762, 10, -4 },
{ 54641, 10, -4 },
{ 82742, 10, -4 },
{ 9627, 10, -3 },
{ 66401, 10, -4 },
{ 112461, 10, -4 },
{ 79782, 10, -4 },
{ 4352, 10, -3 },
{ 65847, 10, -4 },
{ 32165, 10, -4 },
{ 38311, 10, -4 },
{ 59761, 10, -4 },
{ 52787, 10, -4 },
{ 74633, 10, -4 },
{ 79684, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 93979, 10, -4 },
{ 91916, 10, -4 },
{ 89496, 10, -4 },
{ 87433, 10, -4 },
{ 84167, 10, -4 },
{ 103849, 10, -4 },
{ 100753, 10, -4 },
{ 9255, 10, -3 },
{ 71187, 10, -4 },
{ 7325, 10, -3 },
{ 52886, 10, -4 },
{ 85013, 10, -4 },
{ 8295, 10, -3 },
{ 66704, 10, -4 },
{ 68767, 10, -4 },
{ 70025, 10, -4 },
{ 65641, 10, -4 },
{ 73234, 10, -4 },
{ 45981, 10, -4 },
{ 98462, 10, -4 },
{ 96399, 10, -4 },
{ 9357, 10, -3 },
{ 105445, 10, -4 },
{ 8053, 10, -3 },
{ 78468, 10, -4 },
{ 74508, 10, -4 },
{ 70124, 10, -4 },
{ 77717, 10, -4 },
{ 62221, 10, -4 },
{ 64284, 10, -4 },
{ 27272, 10, -4 },
{ 76048, 10, -4 },
{ 73985, 10, -4 },
{ 34418, 10, -4 },
{ 57738, 10, -4 },
{ 59801, 10, -4 },
{ 78722, 10, -4 },
{ 84266, 10, -4 },
{ 8865, 10, -3 },
{ 96243, 10, -4 },
{ 8072, 10, -3 },
{ 98756, 10, -4 },
{ 71962, 10, -4 },
{ 77331, 10, -4 },
{ 9313, 10, -3 },
{ 111166, 10, -4 },
{ 110187, 10, -4 }
},
y {
{ 56766, 10, -4 },
{ 2296, 10, -3 },
{ 1419, 10, -3 },
{ 53697, 10, -4 },
{ 47357, 10, -4 },
{ 82357, 10, -4 },
{ 54093, 10, -4 },
{ 31588, 10, -4 },
{ 3353, 10, -3 },
{ 21047, 10, -4 },
{ 47357, 10, -4 },
{ 71017, 10, -4 },
{ 3189, 10, -3 },
{ 97357, 10, -4 },
{ 9073, 10, -4 },
{ 88068, 10, -4 },
{ 32357, 10, -4 },
{ 67357, 10, -4 },
{ 37357, 10, -4 },
{ 62357, 10, -4 },
{ 20803, 10, -4 },
{ 47357, 10, -4 },
{ 13555, 10, -4 },
{ 97357, 10, -4 },
{ 37357, 10, -4 },
{ 47075, 10, -4 },
{ 48106, 10, -4 },
{ 39028, 10, -4 },
{ 62357, 10, -4 },
{ 69028, 10, -4 },
{ 77075, 10, -4 },
{ 78106, 10, -4 },
{ 32357, 10, -4 },
{ 22357, 10, -4 },
{ 25803, 10, -4 },
{ 67357, 10, -4 },
{ 62357, 10, -4 },
{ 47357, 10, -4 },
{ 52357, 10, -4 },
{ 77357, 10, -4 },
{ 52357, 10, -4 },
{ 34062, 10, -4 },
{ 52357, 10, -4 },
{ 23215, 10, -4 },
{ 37357, 10, -4 },
{ 30286, 10, -4 },
{ 30286, 10, -4 },
{ 62357, 10, -4 },
{ 25803, 10, -4 },
{ -70096, 10, -4 },
{ 82357, 10, -4 },
{ -77167, 10, -4 },
{ -60437, 10, -4 },
{ -86826, 10, -4 },
{ 43174, 10, -4 },
{ -53366, 10, -4 },
{ -43707, 10, -4 },
{ 68785, 10, -4 },
{ -36636, 10, -4 },
{ -72684, 10, -4 },
{ -93898, 10, -4 },
{ -26976, 10, -4 },
{ -89415, 10, -4 },
{ -19905, 10, -4 },
{ 92357, 10, -4 },
{ 6484, 10, -4 },
{ -10246, 10, -4 },
{ -3175, 10, -4 },
{ -103557, 10, -4 },
{ 78633, 10, -4 },
{ 65364, 10, -4 },
{ 85061, 10, -4 },
{ 71792, 10, -4 },
{ 8164, 10, -3 },
{ 41008, 10, -4 },
{ 53275, 10, -4 },
{ 47736, 10, -4 },
{ 53307, 10, -4 },
{ 34019, 10, -4 },
{ 42135, 10, -4 },
{ 59842, 10, -4 },
{ 72135, 10, -4 },
{ 64019, 10, -4 },
{ 77736, 10, -4 },
{ 83275, 10, -4 },
{ 8417, 10, -3 },
{ 80023, 10, -4 },
{ 30349, 10, -4 },
{ 70457, 10, -4 },
{ 44257, 10, -4 },
{ 37357, 10, -4 },
{ 83557, 10, -4 },
{ 46531, 10, -4 },
{ 28261, 10, -4 },
{ 67726, 10, -4 },
{ 56766, 10, -4 },
{ 14603, 10, -4 },
{ 47357, 10, -4 },
{ 18831, 10, -4 },
{ 40801, 10, -4 },
{ 29076, 10, -4 },
{ 33386, 10, -4 },
{ 36274, 10, -4 },
{ 60752, 10, -4 },
{ -76085, 10, -4 },
{ 76531, 10, -4 },
{ 83433, 10, -4 },
{ -79788, 10, -4 },
{ -72088, 10, -4 },
{ -63057, 10, -4 },
{ -55358, 10, -4 },
{ -92815, 10, -4 },
{ 4062, 10, -3 },
{ 48824, 10, -4 },
{ 45728, 10, -4 },
{ -50746, 10, -4 },
{ -58445, 10, -4 },
{ 11951, 10, -4 },
{ -46327, 10, -4 },
{ -38628, 10, -4 },
{ -34015, 10, -4 },
{ -41714, 10, -4 },
{ -66696, 10, -4 },
{ -74289, 10, -4 },
{ -78673, 10, -4 },
{ 88557, 10, -4 },
{ -96518, 10, -4 },
{ -88819, 10, -4 },
{ 59463, 10, -4 },
{ 25618, 10, -4 },
{ -29596, 10, -4 },
{ -21898, 10, -4 },
{ -83426, 10, -4 },
{ -91019, 10, -4 },
{ -95403, 10, -4 },
{ -17285, 10, -4 },
{ -24984, 10, -4 },
{ 27383, 10, -4 },
{ -12866, 10, -4 },
{ -5167, 10, -4 },
{ 20238, 10, -4 },
{ -555, 10, -4 },
{ -8254, 10, -4 },
{ 76386, 10, -4 },
{ -101952, 10, -4 },
{ -109546, 10, -4 },
{ -105162, 10, -4 },
{ 80753, 10, -4 },
{ 59259, 10, -4 },
{ 103557, 10, -4 },
{ 94257, 10, -4 },
{ 91166, 10, -4 },
{ 69672, 10, -4 },
{ 94174, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
25,
27,
29,
35,
36,
38,
40,
41,
42,
44,
45,
46,
48,
50,
54,
58,
58,
70,
71,
72,
73
},
aid2 {
26,
1,
30,
34,
37,
43,
6,
7,
8,
23,
9,
10,
12,
60,
63,
70,
71,
72,
73,
74,
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 { 189, 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 16
},
{
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 14
},
{
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 20
},
{
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 '00000371F07FFE00000000000000000000000000000162C000003000
00000000000000010000001E00100800000D3CE19806320683C002008802215210000200002020
000888818E08890B763682913294700026F611999807BEFFE68E20000000000000004000000000
000000000000000000'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 "N-[3-(3-amino-1-hydroxy-3-oxo-propyl)-6-[1,2-dihydroxy-2-(
4-hydroxyphenyl)ethyl]-11,20,21-trihydroxy-15-(1-hydroxyethyl)-2,5,8,14,17,23-
hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dim
ethyl-tetradecanamide"
},
{
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 "N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4
-hydroxyphenyl)ethyl]-11,20,21-trihydroxy-15-(1-hydroxyethyl)-2,5,8,14,17,23-h
exaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dime
thyltetradecanamide"
},
{
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 "N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydro
xy-2-(4-hydroxyphenyl)ethyl]-11,20,21-trihydroxy-15-(1-hydroxyethyl)-2,5,8,14,
17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]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 "2021.05.07"
},
value sval "N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4
-hydroxyphenyl)ethyl]-11,20,21-trihydroxy-15-(1-hydroxyethyl)-2,5,8,14,17,23-h
exaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dime
thyltetradecanamide"
},
{
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 "N-[3-(3-azanyl-1-oxidanyl-3-oxidanylidene-propyl)-15-(1-hy
droxyethyl)-6-[2-(4-hydroxyphenyl)-1,2-bis(oxidanyl)ethyl]-11,20,21-tris(oxida
nyl)-2,5,8,14,17,23-hexakis(oxidanylidene)-1,4,7,13,16,22-hexazatricyclo[22.3.
0.09,13]heptacosan-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 "2021.05.07"
},
value sval "N-[3-(3-amino-1-hydroxy-3-keto-propyl)-6-[1,2-dihydroxy-2-
(4-hydroxyphenyl)ethyl]-11,20,21-trihydroxy-15-(1-hydroxyethyl)-2,5,8,14,17,23
-hexaketo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-d
imethyl-myristamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C50H80N8O16/c1-5-26(2)21-27(3)13-10-8-6-7-9-11-15
-38(65)52-32-23-36(63)47(71)56-45(69)33-14-12-20-57(33)50(74)40(35(62)24-37(51
)64)54-48(72)41(43(67)42(66)29-16-18-30(60)19-17-29)55-46(70)34-22-31(61)25-58
(34)49(73)39(28(4)59)53-44(32)68/h16-19,26-28,31-36,39-43,47,59-63,66-67,71H,5
-15,20-25H2,1-4H3,(H2,51,64)(H,52,65)(H,53,68)(H,54,72)(H,55,70)(H,56,69)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ORMHYXJRIFDYQC-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 14, 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 "1048.56922849"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C50H80N8O16"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1049.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2CCCN2C(=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(CC(=O)N)O)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 "CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2CCCN2C(=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(CC(=O)N)O)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 { 391, 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 "1048.56922849"
}
},
count {
heavy-atom 74,
atom-chiral 15,
atom-chiral-def 0,
atom-chiral-undef 15,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}