PC-Compounds ::= {
{
id {
id cid 44283872
},
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,
n,
n,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
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,
21,
21,
21,
22,
22,
22,
23,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
31,
32,
32,
32,
34,
34,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
41,
41,
41,
42,
45,
45,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
51,
51,
52,
52,
52,
53,
53,
53,
55,
55,
55,
58,
58,
58,
60,
60,
60,
61,
61,
62,
62,
64,
64,
65,
65,
65,
66,
66,
66,
67,
67,
68,
68,
69,
69,
70,
70,
71,
71,
72,
72,
72,
73,
75,
75,
75
},
aid2 {
33,
35,
42,
43,
44,
54,
56,
57,
59,
63,
72,
33,
37,
95,
35,
36,
38,
34,
42,
97,
43,
48,
108,
44,
49,
109,
45,
54,
114,
53,
56,
122,
57,
136,
137,
59,
138,
139,
67,
74,
74,
150,
151,
74,
152,
153,
24,
25,
26,
29,
27,
76,
77,
28,
78,
79,
31,
80,
81,
30,
82,
83,
30,
84,
85,
33,
86,
87,
88,
89,
32,
90,
91,
34,
92,
93,
35,
94,
39,
43,
96,
41,
44,
98,
40,
99,
100,
40,
101,
102,
103,
104,
46,
105,
106,
45,
47,
107,
50,
51,
57,
110,
111,
52,
59,
112,
55,
56,
113,
61,
115,
62,
116,
60,
117,
118,
54,
58,
119,
64,
120,
121,
65,
66,
123,
67,
124,
125,
63,
126,
63,
127,
68,
69,
128,
129,
130,
131,
132,
133,
134,
135,
70,
140,
71,
141,
73,
142,
73,
143,
75,
144,
145,
146,
147,
148,
149
},
order {
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,
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,
double,
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,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 34,
above 13,
top 32,
bottom 35,
below 94,
parity any,
type tetrahedral
},
tetrahedral {
center 36,
above 12,
top 39,
bottom 43,
below 96,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 11,
top 41,
bottom 44,
below 98,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 16,
top 42,
bottom 47,
below 107,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 14,
top 59,
bottom 52,
below 112,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 15,
top 56,
bottom 55,
below 113,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 17,
top 58,
bottom 54,
below 119,
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
},
conformers {
{
x {
{ 89282, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 127706, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 106603, 10, -4 },
{ 163669, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 123923, 10, -4 },
{ 97942, 10, -4 },
{ 144648, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 169022, 10, -4 },
{ 162784, 10, -4 },
{ 168137, 10, -4 },
{ 151195, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 115263, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 133059, 10, -4 },
{ 71962, 10, -4 },
{ 124968, 10, -4 },
{ 13975, 10, -3 },
{ 13475, 10, -3 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 135138, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 15208, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 150001, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 16159, 10, -3 },
{ 157432, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 155353, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 160705, 10, -4 },
{ 2866, 10, -3 },
{ 121369, 10, -4 },
{ 117383, 10, -4 },
{ 95822, 10, -4 },
{ 91836, 10, -4 },
{ 117383, 10, -4 },
{ 121369, 10, -4 },
{ 117383, 10, -4 },
{ 121369, 10, -4 },
{ 91836, 10, -4 },
{ 95822, 10, -4 },
{ 101928, 10, -4 },
{ 93957, 10, -4 },
{ 102617, 10, -4 },
{ 110588, 10, -4 },
{ 121369, 10, -4 },
{ 117383, 10, -4 },
{ 100497, 10, -4 },
{ 104482, 10, -4 },
{ 106603, 10, -4 },
{ 80622, 10, -4 },
{ 12824, 10, -3 },
{ 92573, 10, -4 },
{ 77331, 10, -4 },
{ 118768, 10, -4 },
{ 12432, 10, -3 },
{ 144766, 10, -4 },
{ 143898, 10, -4 },
{ 132834, 10, -4 },
{ 140414, 10, -4 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 83913, 10, -4 },
{ 145937, 10, -4 },
{ 68671, 10, -4 },
{ 87162, 10, -4 },
{ 83176, 10, -4 },
{ 146183, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 68671, 10, -4 },
{ 54641, 10, -4 },
{ 144252, 10, -4 },
{ 146715, 10, -4 },
{ 68671, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 68671, 10, -4 },
{ 54641, 10, -4 },
{ 163181, 10, -4 },
{ 160717, 10, -4 },
{ 54641, 10, -4 },
{ 40611, 10, -4 },
{ 60841, 10, -4 },
{ 54641, 10, -4 },
{ 48441, 10, -4 },
{ 42881, 10, -4 },
{ 40611, 10, -4 },
{ 49081, 10, -4 },
{ 149604, 10, -4 },
{ 152067, 10, -4 },
{ 103312, 10, -4 },
{ 92573, 10, -4 },
{ 174918, 10, -4 },
{ 167733, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 14631, 10, -4 },
{ 2556, 10, -3 },
{ 23291, 10, -4 },
{ 3176, 10, -3 },
{ 166848, 10, -4 },
{ 174033, 10, -4 },
{ 149906, 10, -4 },
{ 146587, 10, -4 }
},
y {
{ -2655, 10, -3 },
{ 2845, 10, -3 },
{ 3345, 10, -3 },
{ 3399, 10, -3 },
{ -1655, 10, -3 },
{ 4345, 10, -3 },
{ 1845, 10, -3 },
{ 4345, 10, -3 },
{ 36569, 10, -4 },
{ -4655, 10, -3 },
{ -1155, 10, -3 },
{ 1345, 10, -3 },
{ 1845, 10, -3 },
{ 30389, 10, -4 },
{ -155, 10, -3 },
{ 2845, 10, -3 },
{ 1845, 10, -3 },
{ 5845, 10, -3 },
{ 20097, 10, -4 },
{ -9248, 10, -4 },
{ -25721, 10, -4 },
{ -2212, 10, -3 },
{ -1655, 10, -3 },
{ -2155, 10, -3 },
{ -2155, 10, -3 },
{ -1155, 10, -3 },
{ -3155, 10, -3 },
{ -3155, 10, -3 },
{ -1155, 10, -3 },
{ -3655, 10, -3 },
{ -155, 10, -3 },
{ 345, 10, -3 },
{ -1655, 10, -3 },
{ 1345, 10, -3 },
{ 1845, 10, -3 },
{ 17517, 10, -4 },
{ -1655, 10, -3 },
{ 3505, 10, -4 },
{ 10086, 10, -4 },
{ 1426, 10, -4 },
{ -2655, 10, -3 },
{ 2845, 10, -3 },
{ 27299, 10, -4 },
{ -1155, 10, -3 },
{ 3345, 10, -3 },
{ -3155, 10, -3 },
{ 4345, 10, -3 },
{ 23698, 10, -4 },
{ 345, 10, -3 },
{ -4155, 10, -3 },
{ -2655, 10, -3 },
{ 13916, 10, -4 },
{ 2845, 10, -3 },
{ 3345, 10, -3 },
{ -155, 10, -3 },
{ 1345, 10, -3 },
{ 4845, 10, -3 },
{ 3345, 10, -3 },
{ 26788, 10, -4 },
{ 7225, 10, -4 },
{ -4655, 10, -3 },
{ -3155, 10, -3 },
{ -4155, 10, -3 },
{ 345, 10, -3 },
{ 4345, 10, -3 },
{ 2845, 10, -3 },
{ -2557, 10, -4 },
{ 1345, 10, -3 },
{ -155, 10, -3 },
{ 1845, 10, -3 },
{ 345, 10, -3 },
{ -5655, 10, -3 },
{ 1345, 10, -3 },
{ -19029, 10, -4 },
{ -6155, 10, -3 },
{ -22627, 10, -4 },
{ -15724, 10, -4 },
{ -15724, 10, -4 },
{ -22627, 10, -4 },
{ -17376, 10, -4 },
{ -10473, 10, -4 },
{ -37376, 10, -4 },
{ -30473, 10, -4 },
{ -30473, 10, -4 },
{ -37376, 10, -4 },
{ -6801, 10, -4 },
{ -6801, 10, -4 },
{ -413, 10, -2 },
{ -413, 10, -2 },
{ -2627, 10, -4 },
{ 4276, 10, -4 },
{ 4527, 10, -4 },
{ -2376, 10, -4 },
{ 1965, 10, -3 },
{ -535, 10, -3 },
{ 21419, 10, -4 },
{ 1535, 10, -3 },
{ -1965, 10, -3 },
{ 3505, 10, -4 },
{ -2661, 10, -4 },
{ 6442, 10, -4 },
{ 14693, 10, -4 },
{ -4471, 10, -4 },
{ -1096, 10, -4 },
{ -32376, 10, -4 },
{ -25473, 10, -4 },
{ 3655, 10, -3 },
{ 36454, 10, -4 },
{ 155, 10, -3 },
{ 49276, 10, -4 },
{ 42373, 10, -4 },
{ 21782, 10, -4 },
{ -275, 10, -3 },
{ 2225, 10, -3 },
{ -4465, 10, -3 },
{ -2035, 10, -3 },
{ 16239, 10, -4 },
{ 8658, 10, -4 },
{ 3155, 10, -3 },
{ -6299, 10, -4 },
{ -6299, 10, -4 },
{ 1535, 10, -3 },
{ 2725, 10, -3 },
{ 4902, 10, -4 },
{ 12483, 10, -4 },
{ -5275, 10, -3 },
{ -2845, 10, -3 },
{ 4345, 10, -3 },
{ 4965, 10, -3 },
{ 4345, 10, -3 },
{ 33819, 10, -4 },
{ 2535, 10, -3 },
{ 23081, 10, -4 },
{ -234, 10, -4 },
{ -7814, 10, -4 },
{ 6155, 10, -3 },
{ 6155, 10, -3 },
{ 22012, 10, -4 },
{ 14032, 10, -4 },
{ 1655, 10, -3 },
{ -775, 10, -3 },
{ 2465, 10, -3 },
{ 35, 10, -3 },
{ -62376, 10, -4 },
{ -55473, 10, -4 },
{ 1655, 10, -3 },
{ -56181, 10, -4 },
{ -6465, 10, -3 },
{ -66919, 10, -4 },
{ -31785, 10, -4 },
{ -23805, 10, -4 },
{ -28184, 10, -4 },
{ -17971, 10, -4 }
},
style {
annotation {
wavy,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
34,
36,
37,
45,
46,
46,
48,
49,
50,
51,
53,
61,
62,
64,
64,
68,
69,
70,
71
},
aid2 {
35,
43,
41,
47,
50,
51,
14,
55,
61,
62,
58,
63,
63,
68,
69,
70,
71,
73,
73
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.07.16"
},
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 { 2, 10, 3 }
},
{
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 11
},
{
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 10
},
{
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 17
},
{
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 '00000371F07FFC000000000000000000000000000001600000003060
C0000000000000014000001E00100000000F2CE19806330683C00400A802215234000208012020
000888818E08880C663A84F13B963820A4D61188A8079DC9E08F20000000000000004000000000
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 "(2S)-1-[(10S,13R,16S,19R)-19-(2-amino-2-oxo-ethyl)-13-benz
yl-10-[(4-ethoxyphenyl)methyl]-16-isopropyl-8,11,14,17,20-pentaoxo-9,12,15,18,
21-pentazaspiro[5.19]pentacosane-22-carbonyl]-N-[(1R)-1-carbamoyl-4-guanidino-
butyl]pyrrolidine-2-carboxamide"
},
{
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 "(2S)-N-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopent
an-2-yl]-1-[[(10S,13R,16S,19R)-19-(2-amino-2-oxoethyl)-10-[(4-ethoxyphenyl)met
hyl]-8,11,14,17,20-pentaoxo-13-(phenylmethyl)-16-propan-2-yl-9,12,15,18,21-pen
tazaspiro[5.19]pentacosan-22-yl]-oxomethyl]-2-pyrrolidinecarboxamide"
},
{
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 "(2S)-N-[(2R)-1-amino-5-(diaminomethyl
ideneamino)-1-oxopentan-2-yl]-1-[(10S,13R,16S,19R)
-19-(2-amino-2-oxoethyl)-13-benzyl-10-[(4-ethoxyphenyl)methyl]-8,11,14,17,20-p
entaoxo-16-propan-2-yl-9,12,15,18,21-pentazaspiro[5.19]pentacosane-22-carbonyl
]pyrrolidine-2-carboxamide"
},
{
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 "(2S)-N-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopent
an-2-yl]-1-[(10S,13R,16S,19R)-19-(2-amino-2-oxoethyl)-13-benzyl-10-[(4-ethoxyp
henyl)methyl]-8,11,14,17,20-pentaoxo-16-propan-2-yl-9,12,15,18,21-pentazaspiro
[5.19]pentacosane-22-carbonyl]pyrrolidine-2-carboxamide"
},
{
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 "(2S)-N-[(2R)-1-azanyl-5-[bis(azanyl)methylideneamino]-1-ox
idanylidene-pentan-2-yl]-1-[[(10S,13R,16S,19R)-19-(2-azanyl-2-oxidanylidene-et
hyl)-10-[(4-ethoxyphenyl)methyl]-8,11,14,17,20-pentakis(oxidanylidene)-13-(phe
nylmethyl)-16-propan-2-yl-9,12,15,18,21-pentazaspiro[5.19]pentacosan-22-yl]car
bonyl]pyrrolidine-2-carboxamide"
},
{
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 "(2S)-1-[(10S,13R,16S,19R)-19-(2-amino-2-keto-ethyl)-13-ben
zyl-10-(4-ethoxybenzyl)-16-isopropyl-8,11,14,17,20-pentaketo-9,12,15,18,21-pen
tazaspiro[5.19]pentacosane-22-carbonyl]-N-[(1R)-1-carbamoyl-4-guanidino-butyl]
pyrrolidine-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C53H78N12O10/c1-4-75-35-21-19-34(20-22-35)29-38-4
6(69)62-39(28-33-14-7-5-8-15-33)48(71)64-44(32(2)3)50(73)63-40(30-42(54)66)47(
70)61-37(16-11-25-53(31-43(67)59-38)23-9-6-10-24-53)51(74)65-27-13-18-41(65)49
(72)60-36(45(55)68)17-12-26-58-52(56)57/h5,7-8,14-15,19-22,32,36-41,44H,4,6,9-
13,16-18,23-31H2,1-3H3,(H2,54,66)(H2,55,68)(H,59,67)(H,60,72)(H,61,70)(H,62,69
)(H,63,73)(H,64,71)(H4,56,57,58)/t36-,37?,38+,39-,40-,41+,44+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZUMPOMZMYPMDJG-YWCNQBCHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 26, 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 "1042.59638673"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C53H78N12O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1043.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC1=CC=C(C=C1)CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CCCC3(C
CCCC3)CC(=O)N2)C(=O)N4CCCC4C(=O)NC(CCCN=C(N)N)C(=O)N)CC(=O)N)C(C)C)CC5=CC=CC=C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC1=CC=C(C=C1)C[C@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@
H](C(=O)NC(CCCC3(CCCCC3)CC(=O)N2)C(=O)N4CCC[C@H]4C(=O)N[C@H](CCCN=C(N)N)C(=O)N
)CC(=O)N)C(C)C)CC5=CC=CC=C5"
},
{
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 { 355, 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 "1042.59638673"
}
},
count {
heavy-atom 75,
atom-chiral 7,
atom-chiral-def 6,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}