PC-Compounds ::= {
{
id {
id cid 5311065
},
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
},
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,
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
}
},
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,
34,
35,
35,
36,
36,
36,
37,
37,
38,
38,
38,
40,
40,
40,
41,
42,
42,
43,
43,
44,
44,
44,
45,
45,
45,
47,
47,
47,
48,
48,
48,
50,
50,
50,
51,
51,
51,
53,
53,
53,
54,
54,
54,
55,
55,
55,
56,
56,
56,
59,
59,
59,
62,
62,
64,
64,
65,
65,
66,
66,
67,
67,
68,
68,
69,
69,
70,
70,
71,
72,
72,
73,
73
},
aid2 {
2,
37,
51,
33,
34,
39,
41,
46,
49,
52,
57,
58,
60,
63,
74,
138,
29,
32,
34,
33,
36,
83,
35,
41,
87,
39,
47,
97,
42,
46,
98,
45,
52,
104,
43,
61,
50,
58,
115,
55,
60,
118,
49,
119,
120,
57,
121,
122,
61,
125,
126,
61,
127,
128,
63,
131,
132,
30,
33,
75,
31,
76,
77,
32,
78,
79,
80,
81,
35,
37,
82,
38,
39,
84,
85,
86,
40,
88,
89,
43,
90,
91,
42,
44,
92,
93,
94,
49,
95,
96,
46,
48,
99,
57,
100,
101,
53,
102,
103,
52,
54,
105,
56,
106,
107,
63,
108,
109,
62,
110,
111,
58,
59,
112,
60,
113,
114,
64,
116,
117,
65,
66,
67,
68,
69,
123,
70,
124,
72,
129,
73,
130,
71,
133,
71,
134,
135,
74,
136,
74,
137
},
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,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 29,
above 15,
top 30,
bottom 33,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 17,
top 37,
bottom 34,
below 82,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 16,
top 39,
bottom 38,
below 84,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 19,
top 44,
bottom 41,
below 92,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 20,
top 48,
bottom 46,
below 99,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 22,
top 54,
bottom 52,
below 105,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 23,
top 59,
bottom 58,
below 112,
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
},
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 },
{ 42839, 10, -4 },
{ 136268, 10, -4 },
{ 127608, 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 },
{ 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 },
{ 49665, 10, -4 },
{ 110287, 10, -4 },
{ 110287, 10, -4 },
{ 101627, 10, -4 },
{ 75646, 10, -4 },
{ 110287, 10, -4 },
{ 127608, 10, -4 },
{ 110287, 10, -4 },
{ 33328, 10, -4 },
{ 127608, 10, -4 },
{ 136268, 10, -4 },
{ 118947, 10, -4 },
{ 76723, 10, -4 },
{ 102627, 10, -4 },
{ 75646, 10, -4 },
{ 144928, 10, -4 },
{ 104363, 10, -4 },
{ 9323, 10, -3 },
{ 153588, 10, -4 },
{ 144928, 10, -4 },
{ 96703, 10, -4 },
{ 85569, 10, -4 },
{ 87306, 10, -4 },
{ 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 },
{ 9189, 10, -3 },
{ 115656, 10, -4 },
{ 116393, 10, -4 },
{ 112408, 10, -4 },
{ 73526, 10, -4 },
{ 6954, 10, -3 },
{ 11632, 10, -3 },
{ 11307, 10, -3 },
{ 127608, 10, -4 },
{ 104181, 10, -4 },
{ 108166, 10, -4 },
{ 118947, 10, -4 },
{ 140253, 10, -4 },
{ 132282, 10, -4 },
{ 118947, 10, -4 },
{ 35636, 10, -4 },
{ 41005, 10, -4 },
{ 27186, 10, -4 },
{ 2, 10, 0 },
{ 110189, 10, -4 },
{ 92153, 10, -4 },
{ 84698, 10, -4 },
{ 74194, 10, -4 },
{ 90051, 10, -4 },
{ 82865, 10, -4 },
{ 153588, 10, -4 },
{ 139559, 10, -4 },
{ 66986, 10, -4 },
{ 61616, 10, -4 },
{ 97779, 10, -4 },
{ 79743, 10, -4 },
{ 82556, 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 },
{ 70915, 10, -4 },
{ -44381, 10, -4 },
{ -9381, 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 },
{ 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 },
{ -24381, 10, -4 },
{ -39381, 10, -4 },
{ 619, 10, -4 },
{ -44381, 10, -4 },
{ -59381, 10, -4 },
{ -29381, 10, -4 },
{ -29381, 10, -4 },
{ -9381, 10, -4 },
{ 67825, 10, -4 },
{ -39381, 10, -4 },
{ -24381, 10, -4 },
{ -14381, 10, -4 },
{ 63713, 10, -4 },
{ -22953, 10, -4 },
{ -69381, 10, -4 },
{ -29381, 10, -4 },
{ -13105, 10, -4 },
{ -26372, 10, -4 },
{ -24381, 10, -4 },
{ -39381, 10, -4 },
{ -6677, 10, -4 },
{ -19945, 10, -4 },
{ -10097, 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 },
{ -33275, 10, -4 },
{ -36281, 10, -4 },
{ -458, 10, -4 },
{ 6445, 10, -4 },
{ -53555, 10, -4 },
{ -60458, 10, -4 },
{ -30811, 10, -4 },
{ -2384, 10, -3 },
{ -23181, 10, -4 },
{ -8304, 10, -4 },
{ -15207, 10, -4 },
{ -50581, 10, -4 },
{ -19631, 10, -4 },
{ -19632, 10, -4 },
{ -30581, 10, -4 },
{ -26281, 10, -4 },
{ -35581, 10, -4 },
{ 80581, 10, -4 },
{ 726, 10, -2 },
{ -10984, 10, -4 },
{ -32478, 10, -4 },
{ 7541, 10, -3 },
{ 77643, 10, -4 },
{ 58938, 10, -4 },
{ 50957, 10, -4 },
{ -18181, 10, -4 },
{ -42481, 10, -4 },
{ -80581, 10, -4 },
{ -71281, 10, -4 },
{ -571, 10, -4 },
{ -22066, 10, -4 },
{ -6112, 10, -4 },
{ -26281, 10, -4 },
{ -50581, 10, -4 },
{ -41281, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
29,
35,
36,
42,
45,
50,
55,
62,
62,
64,
64,
65,
66,
67,
68,
69,
70,
72,
73
},
aid2 {
33,
34,
16,
44,
48,
54,
59,
65,
66,
67,
68,
69,
70,
72,
73,
71,
71,
74,
74
}
}
}
}
}
},
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 { 204, 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 15
},
{
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 13
},
{
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)-7-(2-amino-2-oxo-ethyl)-10-(3-
amino-3-oxo-propyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentao
xo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(1R)-1-[(2-amino
-2-oxo-ethyl)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 "2021.10.14"
},
value sval "(2S)-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethy
lideneamino)-1-oxopentan-2-yl]-1-[[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-
10-(3-amino-3-oxopropyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13
-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloeicos-4-yl]-oxomethyl]-2-p
yrrolidinecarboxamide"
},
{
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)-N-[(2R)-1-[(2-amino-2-oxoethyl)a
mino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(4R,7S,10
S,13S,16S)-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]pyrrolidine-2-carboxamide"
},
{
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)-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethy
lideneamino)-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-1
0-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pe
ntaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-ca
rboxamide"
},
{
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)-N-[(2R)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-5-[
bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]-1-[[(4R,7S,10S,13S,1
6S)-7-(2-azanyl-2-oxidanylidene-ethyl)-10-(3-azanyl-3-oxidanylidene-propyl)-16
-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentakis(oxidanylidene)-13-(phenylmeth
yl)-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonyl]pyrrolidine-2-carbo
xamide"
},
{
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)-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-[(1R)-1-[(2-amino-2-k
eto-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/C46H64N14O12S2/c47-35(62)15-14-29-40(67)58-32(22-
36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(6
6)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)5
7-31(42(69)55-29)20-25-6-2-1-3-7-25/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(
H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,5
8,67)(H,59,70)(H4,50,51,52)/t28-,29+,30+,31+,32+,33+,34+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NFLWUMRGJYTJIN-PNIOQBSNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1068.42695588"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C46H64N14O12S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1069.2"
},
{
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)C2CSSCCC(=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)C(=O)NC(CCCN=C(N)N)C(=O)NCC(
=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]2CSSCCC(=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)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 { 489, 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 "1068.42695588"
}
},
count {
heavy-atom 74,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}