PC-Compounds ::= {
{
id {
id cid 51360491
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
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,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
28,
28,
28,
30,
30,
30,
32,
32,
32,
33,
33,
33,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
38,
39,
39,
40,
40,
40,
42,
42,
42,
43,
43,
43,
44,
44,
44,
46,
46,
46,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
54,
54,
55,
55,
55,
57,
57,
57,
59,
59,
59,
60,
60,
60,
61,
61,
61,
62,
63,
63,
64,
64,
64,
65,
65,
65,
66,
66,
67,
67,
68,
68,
69,
69,
71,
71,
71
},
aid2 {
39,
45,
27,
29,
31,
34,
41,
45,
47,
56,
58,
62,
70,
71,
25,
27,
48,
21,
47,
50,
30,
31,
55,
24,
41,
83,
28,
34,
92,
35,
62,
64,
54,
56,
131,
58,
63,
140,
23,
27,
72,
29,
31,
36,
37,
42,
43,
73,
26,
33,
74,
32,
34,
75,
45,
46,
76,
29,
49,
77,
41,
51,
78,
53,
79,
80,
57,
81,
82,
40,
56,
84,
86,
87,
88,
89,
90,
91,
39,
52,
59,
85,
58,
93,
44,
94,
95,
96,
97,
98,
99,
100,
101,
60,
61,
102,
103,
104,
105,
54,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
65,
118,
119,
66,
67,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
132,
133,
134,
135,
136,
137,
63,
138,
139,
141,
142,
143,
144,
145,
146,
68,
147,
69,
148,
70,
149,
70,
150,
151,
152,
153
},
order {
single,
single,
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,
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,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 21,
above 14,
top 23,
bottom 27,
below 72,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 16,
top 26,
bottom 33,
below 74,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 13,
top 32,
bottom 34,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 24,
top 45,
bottom 46,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 17,
top 29,
bottom 49,
below 77,
parity any,
type tetrahedral
},
tetrahedral {
center 30,
above 15,
top 51,
bottom 41,
below 78,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 18,
top 40,
bottom 56,
below 84,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 39,
top 59,
bottom 52,
below 85,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 1,
top 38,
bottom 58,
below 93,
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
},
conformers {
{
x {
{ 123366, 10, -4 },
{ 88725, 10, -4 },
{ 54084, 10, -4 },
{ 80065, 10, -4 },
{ 54084, 10, -4 },
{ 88725, 10, -4 },
{ 114706, 10, -4 },
{ 106046, 10, -4 },
{ 132026, 10, -4 },
{ 123366, 10, -4 },
{ 158007, 10, -4 },
{ 21736, 10, -4 },
{ 71405, 10, -4 },
{ 97385, 10, -4 },
{ 71405, 10, -4 },
{ 97385, 10, -4 },
{ 45424, 10, -4 },
{ 149347, 10, -4 },
{ 123366, 10, -4 },
{ 140687, 10, -4 },
{ 88725, 10, -4 },
{ 62744, 10, -4 },
{ 88725, 10, -4 },
{ 97385, 10, -4 },
{ 62744, 10, -4 },
{ 106046, 10, -4 },
{ 80065, 10, -4 },
{ 45424, 10, -4 },
{ 54084, 10, -4 },
{ 80065, 10, -4 },
{ 71405, 10, -4 },
{ 59324, 10, -4 },
{ 88725, 10, -4 },
{ 54084, 10, -4 },
{ 140687, 10, -4 },
{ 54553, 10, -4 },
{ 69816, 10, -4 },
{ 140687, 10, -4 },
{ 132026, 10, -4 },
{ 140687, 10, -4 },
{ 88725, 10, -4 },
{ 97385, 10, -4 },
{ 80065, 10, -4 },
{ 149347, 10, -4 },
{ 114706, 10, -4 },
{ 106046, 10, -4 },
{ 106046, 10, -4 },
{ 71405, 10, -4 },
{ 36764, 10, -4 },
{ 97385, 10, -4 },
{ 80065, 10, -4 },
{ 140687, 10, -4 },
{ 49927, 10, -4 },
{ 114706, 10, -4 },
{ 62744, 10, -4 },
{ 132026, 10, -4 },
{ 88725, 10, -4 },
{ 132026, 10, -4 },
{ 149347, 10, -4 },
{ 149347, 10, -4 },
{ 158007, 10, -4 },
{ 149347, 10, -4 },
{ 140687, 10, -4 },
{ 158007, 10, -4 },
{ 149347, 10, -4 },
{ 48191, 10, -4 },
{ 42267, 10, -4 },
{ 38794, 10, -4 },
{ 3287, 10, -3 },
{ 31133, 10, -4 },
{ 2, 10, 0 },
{ 94094, 10, -4 },
{ 83356, 10, -4 },
{ 92016, 10, -4 },
{ 67494, 10, -4 },
{ 100676, 10, -4 },
{ 40054, 10, -4 },
{ 74696, 10, -4 },
{ 65482, 10, -4 },
{ 60044, 10, -4 },
{ 82619, 10, -4 },
{ 86605, 10, -4 },
{ 102755, 10, -4 },
{ 146056, 10, -4 },
{ 146056, 10, -4 },
{ 50997, 10, -4 },
{ 49475, 10, -4 },
{ 5811, 10, -3 },
{ 65431, 10, -4 },
{ 742, 10, -2 },
{ 742, 10, -2 },
{ 40054, 10, -4 },
{ 132026, 10, -4 },
{ 134581, 10, -4 },
{ 138566, 10, -4 },
{ 94285, 10, -4 },
{ 102755, 10, -4 },
{ 100485, 10, -4 },
{ 76965, 10, -4 },
{ 74696, 10, -4 },
{ 83165, 10, -4 },
{ 143978, 10, -4 },
{ 112246, 10, -4 },
{ 106046, 10, -4 },
{ 99846, 10, -4 },
{ 65205, 10, -4 },
{ 71405, 10, -4 },
{ 77605, 10, -4 },
{ 39864, 10, -4 },
{ 31394, 10, -4 },
{ 33664, 10, -4 },
{ 103585, 10, -4 },
{ 97385, 10, -4 },
{ 91185, 10, -4 },
{ 86265, 10, -4 },
{ 80065, 10, -4 },
{ 73865, 10, -4 },
{ 138566, 10, -4 },
{ 134581, 10, -4 },
{ 118691, 10, -4 },
{ 110721, 10, -4 },
{ 65844, 10, -4 },
{ 57375, 10, -4 },
{ 59644, 10, -4 },
{ 94925, 10, -4 },
{ 88725, 10, -4 },
{ 82525, 10, -4 },
{ 146247, 10, -4 },
{ 154716, 10, -4 },
{ 152447, 10, -4 },
{ 123366, 10, -4 },
{ 143147, 10, -4 },
{ 149347, 10, -4 },
{ 155547, 10, -4 },
{ 161107, 10, -4 },
{ 163377, 10, -4 },
{ 154907, 10, -4 },
{ 134581, 10, -4 },
{ 138566, 10, -4 },
{ 146056, 10, -4 },
{ 154907, 10, -4 },
{ 163377, 10, -4 },
{ 161107, 10, -4 },
{ 152447, 10, -4 },
{ 154716, 10, -4 },
{ 146247, 10, -4 },
{ 5294, 10, -3 },
{ 43343, 10, -4 },
{ 37717, 10, -4 },
{ 2812, 10, -3 },
{ 26106, 10, -4 },
{ 18923, 10, -4 },
{ 13894, 10, -4 }
},
y {
{ 3, 10, 0 },
{ -1, 10, 0 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ -3, 10, 0 },
{ -0, 10, 0 },
{ 15, 10, -1 },
{ -3, 10, 0 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ -0, 10, 0 },
{ 8078, 10, -4 },
{ -2, 10, 0 },
{ -15, 10, -1 },
{ 1, 10, 0 },
{ 15, 10, -1 },
{ -15, 10, -1 },
{ -15, 10, -1 },
{ -2, 10, 0 },
{ 1, 10, 0 },
{ -2, 10, 0 },
{ -5, 10, -1 },
{ -3, 10, 0 },
{ 25, 10, -1 },
{ -15, 10, -1 },
{ 3, 10, 0 },
{ -15, 10, -1 },
{ -5, 10, -1 },
{ -0, 10, 0 },
{ 15, 10, -1 },
{ -0, 10, 0 },
{ -5603, 10, -4 },
{ 3, 10, 0 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ -10736, 10, -4 },
{ -12071, 10, -4 },
{ 3, 10, 0 },
{ 25, 10, -1 },
{ -3, 10, 0 },
{ 1, 10, 0 },
{ -35, 10, -1 },
{ -35, 10, -1 },
{ -35, 10, -1 },
{ 25, 10, -1 },
{ 4, 10, 0 },
{ -2, 10, 0 },
{ -3, 10, 0 },
{ -0, 10, 0 },
{ -5, 10, -1 },
{ 25, 10, -1 },
{ 4, 10, 0 },
{ -2183, 10, -4 },
{ -15, 10, -1 },
{ 15, 10, -1 },
{ -15, 10, -1 },
{ 4, 10, 0 },
{ 15, 10, -1 },
{ 25, 10, -1 },
{ -45, 10, -1 },
{ -3, 10, 0 },
{ -5, 10, -1 },
{ -0, 10, 0 },
{ -2, 10, 0 },
{ 45, 10, -1 },
{ 7665, 10, -4 },
{ -861, 10, -3 },
{ 11085, 10, -4 },
{ -519, 10, -3 },
{ 4658, 10, -4 },
{ 17926, 10, -4 },
{ -231, 10, -2 },
{ -269, 10, -2 },
{ 219, 10, -2 },
{ -11015, 10, -4 },
{ 331, 10, -2 },
{ -81, 10, -2 },
{ 181, 10, -2 },
{ -4883, 10, -4 },
{ 555, 10, -4 },
{ 31077, 10, -4 },
{ 24174, 10, -4 },
{ 119, 10, -2 },
{ -231, 10, -2 },
{ 331, 10, -2 },
{ -5658, 10, -4 },
{ -14293, 10, -4 },
{ -15815, 10, -4 },
{ -16455, 10, -4 },
{ -16455, 10, -4 },
{ -7687, 10, -4 },
{ -181, 10, -2 },
{ 312, 10, -2 },
{ -28923, 10, -4 },
{ -35826, 10, -4 },
{ -40369, 10, -4 },
{ -381, 10, -2 },
{ -29631, 10, -4 },
{ -29631, 10, -4 },
{ -381, 10, -2 },
{ -40369, 10, -4 },
{ -381, 10, -2 },
{ 4, 10, 0 },
{ 462, 10, -2 },
{ 4, 10, 0 },
{ -3, 10, 0 },
{ -362, 10, -2 },
{ -3, 10, 0 },
{ 5369, 10, -4 },
{ 31, 10, -2 },
{ -5369, 10, -4 },
{ -5, 10, -1 },
{ 12, 10, -2 },
{ -5, 10, -1 },
{ 25, 10, -1 },
{ 312, 10, -2 },
{ 25, 10, -1 },
{ 45826, 10, -4 },
{ 38923, 10, -4 },
{ -1025, 10, -3 },
{ -1025, 10, -3 },
{ 20369, 10, -4 },
{ 181, 10, -2 },
{ 9631, 10, -4 },
{ 4, 10, 0 },
{ 462, 10, -2 },
{ 4, 10, 0 },
{ 19631, 10, -4 },
{ 219, 10, -2 },
{ 30369, 10, -4 },
{ -262, 10, -2 },
{ -45, 10, -1 },
{ -512, 10, -2 },
{ -45, 10, -1 },
{ -35369, 10, -4 },
{ -269, 10, -2 },
{ -24631, 10, -4 },
{ 1077, 10, -4 },
{ -5826, 10, -4 },
{ 131, 10, -2 },
{ -25369, 10, -4 },
{ -231, 10, -2 },
{ -14631, 10, -4 },
{ 39631, 10, -4 },
{ 481, 10, -2 },
{ 50369, 10, -4 },
{ 1165, 10, -3 },
{ -14716, 10, -4 },
{ 17191, 10, -4 },
{ -9175, 10, -4 },
{ 19002, 10, -4 },
{ 24032, 10, -4 },
{ 16849, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wavy,
wedge-up,
wedge-up,
wedge-down,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
21,
24,
25,
26,
28,
30,
35,
38,
39,
53,
53,
66,
67,
68,
69
},
aid2 {
23,
33,
32,
46,
49,
51,
40,
59,
58,
66,
67,
68,
69,
70,
70
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 19, 10, 2 }
},
{
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 12
},
{
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 4
},
{
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 9
},
{
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 '00000371F07FFC000000000000000000000000000000000000003000
00000000000000010000001E00100000000F3CE19806320E83C004008802A1D218020208002020
00088881CE08880E663A8CB13F97302026D61198A8079CC8A08F20000000000000004000000000
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 "(8S,14S,17S,25S,28R,29S)-28-ethyl-8-isobutyl-14-isopropyl-
17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,24,25,29-nonamethyl-2-[(1S)-1-me
thylpropyl]-1-oxa-4,7,10,13,16,19,24,27-octazacyclotriacontane-3,6,9,12,15,18,
21,23,26,30-decone"
},
{
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,14S,17S,25S,28R,29S)-2-[(2S)-butan-2-yl]-28-ethyl-17-[
(4-methoxyphenyl)methyl]-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropy
l)-14-propan-2-yl-1-oxa-4,7,10,13,16,19,24,27-octazacyclotriacontane-3,6,9,12,
15,18,21,23,26,30-decone"
},
{
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,14S,17S,25S,28R,29<
I>S)-2-[(2S)-butan-2-yl]-28-ethyl-17-[(4-methoxyphenyl)methyl]-7,13
,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-14-propan-2-yl-1-oxa-4,7,1
0,13,16,19,24,27-octazacyclotriacontane-3,6,9,12,15,18,21,23,26,30-decone"
},
{
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,14S,17S,25S,28R,29S)-2-[(2S)-butan-2-yl]-28-ethyl-17-[
(4-methoxyphenyl)methyl]-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropy
l)-14-propan-2-yl-1-oxa-4,7,10,13,16,19,24,27-octazacyclotriacontane-3,6,9,12,
15,18,21,23,26,30-decone"
},
{
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,14S,17S,25S,28R,29S)-2-[(2S)-butan-2-yl]-28-ethyl-17-[
(4-methoxyphenyl)methyl]-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropy
l)-14-propan-2-yl-1-oxa-4,7,10,13,16,19,24,27-octazacyclotriacontane-3,6,9,12,
15,18,21,23,26,30-decone"
},
{
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,14S,17S,25S,28R,29S)-28-ethyl-8-isobutyl-14-isopropyl-
7,13,16,20,22,22,24,25,29-nonamethyl-2-[(1S)-1-methylpropyl]-17-p-anisyl-1-oxa
-4,7,10,13,16,19,24,27-octazacyclotriacontane-3,6,9,12,15,18,21,23,26,30-penta
quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C51H82N8O12/c1-18-30(7)42-47(66)53-26-39(60)57(14
)37(24-28(3)4)45(64)52-27-40(61)59(16)41(29(5)6)48(67)58(15)38(25-34-20-22-35(
70-17)23-21-34)46(65)54-32(9)43(62)51(11,12)50(69)56(13)33(10)44(63)55-36(19-2
)31(8)49(68)71-42/h20-23,28-33,36-38,41-42H,18-19,24-27H2,1-17H3,(H,52,64)(H,5
3,66)(H,54,65)(H,55,63)/t30-,31-,32?,33-,36+,37-,38-,41-,42?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MKKWMLGEOYGWEO-RZTYLXOMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 53, 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 "998.60522008"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C51H82N8O12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "999.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1C(C(=O)OC(C(=O)NCC(=O)N(C(C(=O)NCC(=O)N(C(C(=O)N(C(C(=
O)NC(C(=O)C(C(=O)N(C(C(=O)N1)C)C)(C)C)C)CC2=CC=C(C=C2)OC)C)C(C)C)C)CC(C)C)C)C(
C)CC)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC[C@@H]1[C@@H](C(=O)OC(C(=O)NCC(=O)N([C@H](C(=O)NCC(=O)N(
[C@H](C(=O)N([C@H](C(=O)NC(C(=O)C(C(=O)N([C@H](C(=O)N1)C)C)(C)C)C)CC2=CC=C(C=C
2)OC)C)C(C)C)C)CC(C)C)C)[C@@H](C)CC)C"
},
{
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 { 25, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "998.60522008"
}
},
count {
heavy-atom 71,
atom-chiral 9,
atom-chiral-def 7,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}