PC-Compounds ::= {
{
id {
id cid 644077
},
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
},
element {
s,
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
35,
36,
36,
37,
37,
37,
38,
38,
39,
39,
39,
41,
41,
41,
42,
43,
43,
44,
44,
45,
45,
45,
46,
46,
46,
48,
48,
48,
49,
49,
49,
50,
50,
50,
52,
52,
52,
53,
53,
55,
55,
55,
56,
56,
56,
57,
57,
57,
61,
61,
61,
63,
63,
65,
65,
66,
66,
67,
67,
68,
68,
69,
69,
70,
70,
71,
71,
72,
73,
73,
74,
74
},
aid2 {
2,
38,
50,
34,
35,
40,
42,
47,
51,
54,
59,
58,
60,
64,
75,
140,
30,
33,
35,
34,
37,
84,
36,
42,
88,
40,
48,
98,
43,
47,
99,
46,
54,
108,
44,
62,
52,
59,
115,
55,
60,
118,
51,
119,
120,
53,
121,
122,
58,
125,
126,
62,
129,
130,
62,
131,
132,
64,
133,
134,
31,
34,
76,
32,
77,
78,
33,
79,
80,
81,
82,
36,
38,
83,
39,
40,
85,
86,
87,
41,
89,
90,
44,
91,
92,
43,
45,
93,
94,
95,
51,
96,
97,
47,
49,
100,
58,
101,
102,
56,
103,
104,
53,
105,
106,
54,
57,
107,
60,
109,
59,
61,
110,
64,
111,
112,
63,
113,
114,
65,
116,
117,
66,
67,
68,
69,
70,
123,
71,
124,
73,
127,
74,
128,
72,
135,
72,
136,
137,
75,
138,
75,
139
},
order {
single,
single,
single,
double,
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,
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,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 30,
above 15,
top 31,
bottom 34,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 17,
top 38,
bottom 35,
below 83,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 16,
top 39,
bottom 40,
below 85,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 19,
top 45,
bottom 42,
below 93,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 20,
top 49,
bottom 47,
below 100,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 22,
top 57,
bottom 54,
below 107,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 25,
top 50,
bottom 60,
below 109,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 23,
top 61,
bottom 59,
below 110,
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
},
conformers {
{
x {
{ 92966, 10, -4 },
{ 101627, 10, -4 },
{ 47306, 10, -4 },
{ 58326, 10, -4 },
{ 27091, 10, -4 },
{ 58326, 10, -4 },
{ 66986, 10, -4 },
{ 49665, 10, -4 },
{ 101627, 10, -4 },
{ 136268, 10, -4 },
{ 42839, 10, -4 },
{ 122367, 10, -4 },
{ 84306, 10, -4 },
{ 170909, 10, -4 },
{ 66986, 10, -4 },
{ 41954, 10, -4 },
{ 75646, 10, -4 },
{ 3868, 10, -3 },
{ 75646, 10, -4 },
{ 92966, 10, -4 },
{ 67212, 10, -4 },
{ 118947, 10, -4 },
{ 118947, 10, -4 },
{ 41005, 10, -4 },
{ 101627, 10, -4 },
{ 25896, 10, -4 },
{ 78802, 10, -4 },
{ 84154, 10, -4 },
{ 66986, 10, -4 },
{ 58896, 10, -4 },
{ 61986, 10, -4 },
{ 71986, 10, -4 },
{ 75076, 10, -4 },
{ 49385, 10, -4 },
{ 66986, 10, -4 },
{ 75646, 10, -4 },
{ 44033, 10, -4 },
{ 84306, 10, -4 },
{ 53543, 10, -4 },
{ 36601, 10, -4 },
{ 55622, 10, -4 },
{ 66986, 10, -4 },
{ 66986, 10, -4 },
{ 65133, 10, -4 },
{ 58326, 10, -4 },
{ 84306, 10, -4 },
{ 75646, 10, -4 },
{ 31249, 10, -4 },
{ 84306, 10, -4 },
{ 110287, 10, -4 },
{ 49665, 10, -4 },
{ 110287, 10, -4 },
{ 110287, 10, -4 },
{ 101627, 10, -4 },
{ 127608, 10, -4 },
{ 75646, 10, -4 },
{ 106867, 10, -4 },
{ 33328, 10, -4 },
{ 127608, 10, -4 },
{ 118947, 10, -4 },
{ 136268, 10, -4 },
{ 76723, 10, -4 },
{ 113295, 10, -4 },
{ 75646, 10, -4 },
{ 144928, 10, -4 },
{ 109874, 10, -4 },
{ 123143, 10, -4 },
{ 153588, 10, -4 },
{ 144928, 10, -4 },
{ 116302, 10, -4 },
{ 129571, 10, -4 },
{ 12615, 10, -3 },
{ 162249, 10, -4 },
{ 153588, 10, -4 },
{ 162249, 10, -4 },
{ 57926, 10, -4 },
{ 62634, 10, -4 },
{ 55921, 10, -4 },
{ 7805, 10, -3 },
{ 71338, 10, -4 },
{ 78176, 10, -4 },
{ 8074, 10, -3 },
{ 70277, 10, -4 },
{ 36057, 10, -4 },
{ 38136, 10, -4 },
{ 88292, 10, -4 },
{ 80321, 10, -4 },
{ 81015, 10, -4 },
{ 54406, 10, -4 },
{ 59739, 10, -4 },
{ 5476, 10, -3 },
{ 49426, 10, -4 },
{ 66986, 10, -4 },
{ 65996, 10, -4 },
{ 71329, 10, -4 },
{ 5434, 10, -3 },
{ 62311, 10, -4 },
{ 44577, 10, -4 },
{ 81015, 10, -4 },
{ 89676, 10, -4 },
{ 255, 10, -2 },
{ 27963, 10, -4 },
{ 86427, 10, -4 },
{ 90412, 10, -4 },
{ 116393, 10, -4 },
{ 112408, 10, -4 },
{ 115036, 10, -4 },
{ 92966, 10, -4 },
{ 110287, 10, -4 },
{ 127608, 10, -4 },
{ 73526, 10, -4 },
{ 6954, 10, -3 },
{ 102882, 10, -4 },
{ 101497, 10, -4 },
{ 118947, 10, -4 },
{ 140253, 10, -4 },
{ 132282, 10, -4 },
{ 115847, 10, -4 },
{ 35636, 10, -4 },
{ 41005, 10, -4 },
{ 96257, 10, -4 },
{ 101627, 10, -4 },
{ 103769, 10, -4 },
{ 125263, 10, -4 },
{ 27186, 10, -4 },
{ 2, 10, 0 },
{ 153588, 10, -4 },
{ 139559, 10, -4 },
{ 84698, 10, -4 },
{ 74194, 10, -4 },
{ 90051, 10, -4 },
{ 82865, 10, -4 },
{ 66986, 10, -4 },
{ 61616, 10, -4 },
{ 114182, 10, -4 },
{ 135676, 10, -4 },
{ 130136, 10, -4 },
{ 167618, 10, -4 },
{ 153588, 10, -4 },
{ 176278, 10, -4 }
},
y {
{ 619, 10, -4 },
{ 5619, 10, -4 },
{ 8625, 10, -4 },
{ 619, 10, -4 },
{ 38481, 10, -4 },
{ -9381, 10, -4 },
{ -44381, 10, -4 },
{ -14381, 10, -4 },
{ -54381, 10, -4 },
{ -44381, 10, -4 },
{ 70915, 10, -4 },
{ -4984, 10, -4 },
{ -74381, 10, -4 },
{ -44381, 10, -4 },
{ 15619, 10, -4 },
{ 25098, 10, -4 },
{ -9381, 10, -4 },
{ 51352, 10, -4 },
{ -29381, 10, -4 },
{ -39381, 10, -4 },
{ 60623, 10, -4 },
{ -44381, 10, -4 },
{ -24381, 10, -4 },
{ -29381, 10, -4 },
{ -14381, 10, -4 },
{ 74516, 10, -4 },
{ 73494, 10, -4 },
{ 57022, 10, -4 },
{ -74381, 10, -4 },
{ 21497, 10, -4 },
{ 31008, 10, -4 },
{ 31008, 10, -4 },
{ 21497, 10, -4 },
{ 18407, 10, -4 },
{ 5619, 10, -4 },
{ 619, 10, -4 },
{ 3488, 10, -3 },
{ 5619, 10, -4 },
{ 3797, 10, -3 },
{ 41571, 10, -4 },
{ 47751, 10, -4 },
{ -14381, 10, -4 },
{ -24381, 10, -4 },
{ 50841, 10, -4 },
{ -29381, 10, -4 },
{ -44381, 10, -4 },
{ -39381, 10, -4 },
{ 58044, 10, -4 },
{ -54381, 10, -4 },
{ 619, 10, -4 },
{ -24381, 10, -4 },
{ -39381, 10, -4 },
{ -9381, 10, -4 },
{ -44381, 10, -4 },
{ -29381, 10, -4 },
{ -59381, 10, -4 },
{ -29984, 10, -4 },
{ 67825, 10, -4 },
{ -39381, 10, -4 },
{ -14381, 10, -4 },
{ -24381, 10, -4 },
{ 63713, 10, -4 },
{ -22324, 10, -4 },
{ -69381, 10, -4 },
{ -29381, 10, -4 },
{ -12927, 10, -4 },
{ -2406, 10, -3 },
{ -24381, 10, -4 },
{ -39381, 10, -4 },
{ -5266, 10, -4 },
{ -164, 10, -2 },
{ -7003, 10, -4 },
{ -29381, 10, -4 },
{ -44381, 10, -4 },
{ -39381, 10, -4 },
{ 15373, 10, -4 },
{ 37174, 10, -4 },
{ 32296, 10, -4 },
{ 32296, 10, -4 },
{ 37174, 10, -4 },
{ 16128, 10, -4 },
{ 24019, 10, -4 },
{ -2481, 10, -4 },
{ 23182, 10, -4 },
{ 32964, 10, -4 },
{ 10368, 10, -4 },
{ 10369, 10, -4 },
{ -12481, 10, -4 },
{ 3183, 10, -3 },
{ 37753, 10, -4 },
{ 53891, 10, -4 },
{ 47968, 10, -4 },
{ -30581, 10, -4 },
{ 44702, 10, -4 },
{ 50625, 10, -4 },
{ -3413, 10, -3 },
{ -3413, 10, -3 },
{ 53268, 10, -4 },
{ -26281, 10, -4 },
{ -47481, 10, -4 },
{ 60366, 10, -4 },
{ 52786, 10, -4 },
{ -60207, 10, -4 },
{ -53304, 10, -4 },
{ -458, 10, -4 },
{ 6445, 10, -4 },
{ -35396, 10, -4 },
{ -33181, 10, -4 },
{ -15581, 10, -4 },
{ -23181, 10, -4 },
{ -53555, 10, -4 },
{ -60458, 10, -4 },
{ -25234, 10, -4 },
{ -33084, 10, -4 },
{ -50581, 10, -4 },
{ -19631, 10, -4 },
{ -19632, 10, -4 },
{ -2975, 10, -3 },
{ -26281, 10, -4 },
{ -35581, 10, -4 },
{ -11281, 10, -4 },
{ -20581, 10, -4 },
{ -1185, 10, -3 },
{ -29886, 10, -4 },
{ 80581, 10, -4 },
{ 726, 10, -2 },
{ -18181, 10, -4 },
{ -42481, 10, -4 },
{ 7541, 10, -3 },
{ 77643, 10, -4 },
{ 58938, 10, -4 },
{ 50957, 10, -4 },
{ -80581, 10, -4 },
{ -71281, 10, -4 },
{ 56, 10, -3 },
{ -17476, 10, -4 },
{ -2253, 10, -4 },
{ -26281, 10, -4 },
{ -50581, 10, -4 },
{ -41281, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
30,
36,
37,
43,
46,
52,
53,
55,
63,
63,
65,
65,
66,
67,
68,
69,
70,
71,
73,
74
},
aid2 {
34,
35,
16,
45,
49,
57,
25,
61,
66,
67,
68,
69,
70,
71,
73,
74,
72,
72,
75,
75
}
}
}
}
}
},
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 { 207, 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 16
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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 '00000371F07FFC006000000000000000000000000001600000003060
00000000000000014000001E04100800000C2CC5D804B10683C00200A802215234000200012020
000888818E088808663A82D13394700024D6118898079DCBA08E20000000000000004000000000
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 "(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxo-
ethyl)-10-(3-amino-3-oxo-propyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12
,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(1S
)-1-[(2-amino-2-oxo-ethyl)carbamoyl]-4-guanidino-butyl]pyrrolidine-2-carboxami
de"
},
{
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 "(2S)-1-[[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxo
ethyl)-10-(3-amino-3-oxopropyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pent
aoxo-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloeicos-4-yl]-oxometh
yl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopen
tan-2-yl]-2-pyrrolidinecarboxamide"
},
{
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 "(2S)-1-[(4R,7S,10S,13S,
16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl
)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,
11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-o
xoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carb
oxamide"
},
{
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 "(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoe
thyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,1
5,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-
1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyr
rolidine-2-carboxamide"
},
{
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 "(2S)-1-[[(4R,7S,10S,13S,16S,19R)-19-azanyl-7-(2-azanyl-2-o
xidanylidene-ethyl)-10-(3-azanyl-3-oxidanylidene-propyl)-16-[(4-hydroxyphenyl)
methyl]-6,9,12,15,18-pentakis(oxidanylidene)-13-(phenylmethyl)-1,2-dithia-5,8,
11,14,17-pentazacycloicos-4-yl]carbonyl]-N-[(2S)-1-[(2-azanyl-2-oxidanylidene-
ethyl)amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]pyrro
lidine-2-carboxamide"
},
{
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 "(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-keto
-ethyl)-10-(3-amino-3-keto-propyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18
-pentaketo-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carbonyl]-N-[(1S)-1-
[(2-amino-2-keto-ethyl)carbamoyl]-4-guanidino-butyl]pyrrolidine-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-
5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-3
6(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(
57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,
47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,7
0)(H,59,68)(H,60,71)(H4,51,52,53)/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KBZOIRJILGZLEJ-LGYYRGKSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -48, 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 "1083.43785492"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C46H65N15O12S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1084.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=
O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCN=C(N)N)C(=O)N
CC(=O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C[C@H](N(C1)C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@
H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4
)O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 515, 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 "1083.43785492"
}
},
count {
heavy-atom 75,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}