PC-Compounds ::= {
{
id {
id cid 71453485
},
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
},
element {
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
7,
7,
8,
8,
8,
9,
9,
9,
10,
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,
20,
21,
21,
21,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
34,
34,
35,
35,
35,
36,
36,
37,
37,
39,
40,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
49,
49,
50,
51,
52,
52,
52,
54,
54,
55,
55,
55,
56,
56,
57,
57,
58,
58,
58,
59,
59,
60,
60,
61,
61,
62,
63,
63,
64,
64,
65,
65,
66
},
aid2 {
22,
23,
33,
38,
41,
53,
16,
23,
74,
21,
22,
82,
19,
33,
81,
25,
38,
93,
28,
53,
94,
39,
40,
118,
41,
129,
130,
47,
131,
132,
63,
138,
139,
17,
22,
67,
18,
68,
69,
31,
32,
70,
20,
23,
71,
29,
72,
73,
24,
41,
75,
26,
76,
77,
33,
35,
78,
42,
43,
79,
34,
44,
45,
46,
30,
38,
80,
36,
39,
37,
83,
84,
85,
86,
87,
88,
89,
90,
48,
49,
54,
91,
92,
40,
56,
50,
51,
95,
57,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
52,
53,
111,
50,
112,
51,
113,
114,
115,
55,
116,
117,
60,
61,
58,
119,
120,
59,
121,
62,
122,
63,
123,
124,
62,
125,
64,
126,
65,
127,
128,
133,
134,
66,
135,
66,
136,
137
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 7,
top 17,
bottom 22,
below 67,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 9,
top 23,
bottom 20,
below 71,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 8,
top 24,
bottom 41,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 10,
top 35,
bottom 33,
below 78,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 11,
top 38,
bottom 30,
below 80,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 14,
top 52,
bottom 53,
below 111,
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
},
conformers {
{
x {
{ 114929, 10, -4 },
{ 78896, 10, -4 },
{ 61967, 10, -4 },
{ 55289, 10, -4 },
{ 134034, 10, -4 },
{ 3836, 10, -3 },
{ 91787, 10, -4 },
{ 111357, 10, -4 },
{ 7843, 10, -3 },
{ 6818, 10, -3 },
{ 54823, 10, -4 },
{ 62432, 10, -4 },
{ 117571, 10, -4 },
{ 44573, 10, -4 },
{ 8682, 10, -3 },
{ 98466, 10, -4 },
{ 95359, 10, -4 },
{ 102038, 10, -4 },
{ 75324, 10, -4 },
{ 65539, 10, -4 },
{ 121143, 10, -4 },
{ 108251, 10, -4 },
{ 82002, 10, -4 },
{ 127821, 10, -4 },
{ 74859, 10, -4 },
{ 137606, 10, -4 },
{ 29505, 10, -4 },
{ 51717, 10, -4 },
{ 62432, 10, -4 },
{ 41932, 10, -4 },
{ 98931, 10, -4 },
{ 111823, 10, -4 },
{ 71752, 10, -4 },
{ 32612, 10, -4 },
{ 84644, 10, -4 },
{ 5297, 10, -3 },
{ 38825, 10, -4 },
{ 58395, 10, -4 },
{ 68268, 10, -4 },
{ 5297, 10, -3 },
{ 124249, 10, -4 },
{ 140713, 10, -4 },
{ 144284, 10, -4 },
{ 26399, 10, -4 },
{ 2, 10, 0 },
{ 3901, 10, -3 },
{ 51252, 10, -4 },
{ 42397, 10, -4 },
{ 25933, 10, -4 },
{ 45504, 10, -4 },
{ 2904, 10, -3 },
{ 61037, 10, -4 },
{ 48145, 10, -4 },
{ 8775, 10, -3 },
{ 64143, 10, -4 },
{ 4431, 10, -3 },
{ 4431, 10, -3 },
{ 73928, 10, -4 },
{ 3565, 10, -3 },
{ 81072, 10, -4 },
{ 97535, 10, -4 },
{ 3565, 10, -3 },
{ 77035, 10, -4 },
{ 84179, 10, -4 },
{ 100642, 10, -4 },
{ 93964, 10, -4 },
{ 92399, 10, -4 },
{ 8989, 10, -3 },
{ 91534, 10, -4 },
{ 103964, 10, -4 },
{ 81391, 10, -4 },
{ 65333, 10, -4 },
{ 59401, 10, -4 },
{ 93714, 10, -4 },
{ 119216, 10, -4 },
{ 122557, 10, -4 },
{ 130134, 10, -4 },
{ 68792, 10, -4 },
{ 143673, 10, -4 },
{ 57784, 10, -4 },
{ 84497, 10, -4 },
{ 107217, 10, -4 },
{ 41726, 10, -4 },
{ 35794, 10, -4 },
{ 93038, 10, -4 },
{ 97005, 10, -4 },
{ 104824, 10, -4 },
{ 113101, 10, -4 },
{ 117889, 10, -4 },
{ 110544, 10, -4 },
{ 84849, 10, -4 },
{ 90782, 10, -4 },
{ 70106, 10, -4 },
{ 6089, 10, -3 },
{ 74468, 10, -4 },
{ 146606, 10, -4 },
{ 142639, 10, -4 },
{ 134819, 10, -4 },
{ 13967, 10, -3 },
{ 148425, 10, -4 },
{ 148899, 10, -4 },
{ 20505, 10, -4 },
{ 24472, 10, -4 },
{ 32292, 10, -4 },
{ 21926, 10, -4 },
{ 14107, 10, -4 },
{ 18074, 10, -4 },
{ 37084, 10, -4 },
{ 44904, 10, -4 },
{ 40936, 10, -4 },
{ 45185, 10, -4 },
{ 46537, 10, -4 },
{ 19867, 10, -4 },
{ 5157, 10, -3 },
{ 24899, 10, -4 },
{ 61242, 10, -4 },
{ 67175, 10, -4 },
{ 64358, 10, -4 },
{ 63938, 10, -4 },
{ 58005, 10, -4 },
{ 4431, 10, -3 },
{ 4431, 10, -3 },
{ 74134, 10, -4 },
{ 80066, 10, -4 },
{ 3028, 10, -3 },
{ 75005, 10, -4 },
{ 101676, 10, -4 },
{ 3028, 10, -3 },
{ 119497, 10, -4 },
{ 111504, 10, -4 },
{ 46499, 10, -4 },
{ 38506, 10, -4 },
{ 76829, 10, -4 },
{ 70897, 10, -4 },
{ 80038, 10, -4 },
{ 106709, 10, -4 },
{ 9589, 10, -3 },
{ 88746, 10, -4 },
{ 90961, 10, -4 }
},
y {
{ -46976, 10, -4 },
{ -4572, 10, -3 },
{ -13886, 10, -4 },
{ -6443, 10, -4 },
{ -16399, 10, -4 },
{ 25391, 10, -4 },
{ -34153, 10, -4 },
{ -30028, 10, -4 },
{ -19267, 10, -4 },
{ 5125, 10, -4 },
{ 20011, 10, -4 },
{ -56434, 10, -4 },
{ -11018, 10, -4 },
{ 44402, 10, -4 },
{ 62156, 10, -4 },
{ -41596, 10, -4 },
{ -51101, 10, -4 },
{ -58544, 10, -4 },
{ -28772, 10, -4 },
{ -30834, 10, -4 },
{ -27966, 10, -4 },
{ -39534, 10, -4 },
{ -36215, 10, -4 },
{ -35409, 10, -4 },
{ -2318, 10, -4 },
{ -33347, 10, -4 },
{ -29578, 10, -4 },
{ 10506, 10, -4 },
{ -40339, 10, -4 },
{ 8443, 10, -4 },
{ -68049, 10, -4 },
{ -56482, 10, -4 },
{ -11824, 10, -4 },
{ -20072, 10, -4 },
{ -256, 10, -4 },
{ -43386, 10, -4 },
{ -1062, 10, -4 },
{ 3062, 10, -4 },
{ -48386, 10, -4 },
{ -53386, 10, -4 },
{ -18461, 10, -4 },
{ -23842, 10, -4 },
{ -4079, 10, -3 },
{ -39083, 10, -4 },
{ -26471, 10, -4 },
{ -32684, 10, -4 },
{ 36959, 10, -4 },
{ -1801, 10, -3 },
{ -12629, 10, -4 },
{ -8505, 10, -4 },
{ -3124, 10, -4 },
{ 39021, 10, -4 },
{ 27454, 10, -4 },
{ 9249, 10, -4 },
{ 48526, 10, -4 },
{ -38386, 10, -4 },
{ -58386, 10, -4 },
{ 50588, 10, -4 },
{ -43386, 10, -4 },
{ 16692, 10, -4 },
{ 11311, 10, -4 },
{ -53386, 10, -4 },
{ 60094, 10, -4 },
{ 26197, 10, -4 },
{ 20816, 10, -4 },
{ 28259, 10, -4 },
{ -42874, 10, -4 },
{ -48181, 10, -4 },
{ -5598, 10, -3 },
{ -52651, 10, -4 },
{ -27493, 10, -4 },
{ -24637, 10, -4 },
{ -2996, 10, -3 },
{ -28259, 10, -4 },
{ -33859, 10, -4 },
{ -38686, 10, -4 },
{ -41162, 10, -4 },
{ -3597, 10, -4 },
{ -32068, 10, -4 },
{ 11784, 10, -4 },
{ -17988, 10, -4 },
{ -25414, 10, -4 },
{ 1464, 10, -3 },
{ 9317, 10, -4 },
{ -66123, 10, -4 },
{ -73942, 10, -4 },
{ -69975, 10, -4 },
{ -62548, 10, -4 },
{ -55203, 10, -4 },
{ -50415, 10, -4 },
{ -6453, 10, -4 },
{ -113, 10, -3 },
{ 11018, 10, -4 },
{ 21289, 10, -4 },
{ -48386, 10, -4 },
{ -25768, 10, -4 },
{ -17948, 10, -4 },
{ -21916, 10, -4 },
{ -4493, 10, -3 },
{ -45405, 10, -4 },
{ -36649, 10, -4 },
{ -37157, 10, -4 },
{ -44976, 10, -4 },
{ -41009, 10, -4 },
{ -20578, 10, -4 },
{ -24545, 10, -4 },
{ -32364, 10, -4 },
{ -38577, 10, -4 },
{ -3461, 10, -3 },
{ -26791, 10, -4 },
{ 3568, 10, -3 },
{ -22625, 10, -4 },
{ -13908, 10, -4 },
{ -7226, 10, -4 },
{ 1491, 10, -4 },
{ 32824, 10, -4 },
{ 38148, 10, -4 },
{ -62327, 10, -4 },
{ 54723, 10, -4 },
{ 494, 10, -2 },
{ -32186, 10, -4 },
{ -64586, 10, -4 },
{ 44392, 10, -4 },
{ 49715, 10, -4 },
{ -40286, 10, -4 },
{ 15414, 10, -4 },
{ 6697, 10, -4 },
{ -56486, 10, -4 },
{ -5125, 10, -4 },
{ -12296, 10, -4 },
{ 50295, 10, -4 },
{ 43123, 10, -4 },
{ 6629, 10, -3 },
{ 60967, 10, -4 },
{ 30812, 10, -4 },
{ 22095, 10, -4 },
{ 34153, 10, -4 },
{ 68049, 10, -4 },
{ 57541, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
12,
16,
19,
21,
25,
28,
29,
29,
34,
34,
36,
36,
37,
37,
40,
47,
48,
49,
54,
54,
56,
57,
59,
60,
61,
64,
65
},
aid2 {
39,
40,
7,
9,
8,
10,
11,
36,
39,
48,
49,
40,
56,
50,
51,
57,
14,
50,
51,
60,
61,
59,
62,
62,
64,
65,
66,
66
}
}
}
}
}
},
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 { 156, 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 8
},
{
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 9
},
{
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 26
},
{
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 '00000371F07FF8000000000000000000000000000001600000003060
C000000000005801F400001E00100000000F28C19E043EC0F2C99000A803357754008280203102
2008D9A1B864980860F2C091B1942008609600C8C8071889C08FC0000000000200008000000000
040000000000000000'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)-2,6-diamino-N-[(1R)-2-[[(1S)-1-benzyl-2-[[(1R)-2-[[(1
S)-1-[[(1S)-1-carbamoyl-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-
indol-3-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-[(4-tert-butylphenyl
)methyl]-2-oxo-ethyl]hexanamide"
},
{
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)-2,6-diamino-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2
S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3
-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4
-tert-butylphenyl)-1-oxopropan-2-yl]hexanamide"
},
{
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)-2,6-diamino-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopent
an-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxo
propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-tert-butylphen
yl)-1-oxopropan-2-yl]hexanamide"
},
{
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)-2,6-diamino-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2
S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3
-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4
-tert-butylphenyl)-1-oxopropan-2-yl]hexanamide"
},
{
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)-2,6-bis(azanyl)-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-
[[(2S)-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidany
lidene-pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]
-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-(4-tert-butylphenyl)-1-oxidanyl
idene-propan-2-yl]hexanamide"
},
{
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)-2,6-diamino-N-[(1R)-2-[[(1S)-1-benzyl-2-[[(1R)-2-[[(1
S)-1-[[(1S)-1-carbamoyl-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-
indol-3-ylmethyl)-2-keto-ethyl]amino]-2-keto-ethyl]amino]-1-(4-tert-butylbenzy
l)-2-keto-ethyl]hexanamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C51H73N9O6/c1-31(2)25-40(45(54)61)56-47(63)41(26-
32(3)4)58-50(66)44(29-35-30-55-39-19-12-11-17-37(35)39)60-49(65)43(27-33-15-9-
8-10-16-33)59-48(64)42(57-46(62)38(53)18-13-14-24-52)28-34-20-22-36(23-21-34)5
1(5,6)7/h8-12,15-17,19-23,30-32,38,40-44,55H,13-14,18,24-29,52-53H2,1-7H3,(H2,
54,61)(H,56,63)(H,57,62)(H,58,66)(H,59,64)(H,60,65)/t38-,40-,41-,42+,43-,44+/m
0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MXCCUZSOTVUGHB-YOSOBYEJSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "907.56838108"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C51H73N9O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "908.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)CC(C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CNC2=CC=CC=C21)N
C(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CC=C(C=C4)C(C)(C)C)NC(=O)C(CCCCN)N"
},
{
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)C[C@@H](C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC1=CN
C2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H](CC4=CC=C(C=C4)C(C)(C)C)NC(=
O)[C@H](CCCCN)N"
},
{
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 { 256, 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 "907.56838108"
}
},
count {
heavy-atom 66,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}