PC-Compounds ::= {
{
id {
id cid 70689318
},
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
},
element {
s,
s,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
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,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
31,
31,
31,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
42,
42,
42,
43,
43,
44,
45,
46,
46,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
53,
53,
54,
54,
55,
55,
56,
56,
57,
57,
58,
58,
59,
61,
62,
63,
63,
64,
64,
65,
66,
66,
67,
67,
68,
68,
69,
69,
69,
70,
70,
71,
71,
73,
73,
74,
75,
75,
76,
76,
77,
77,
78,
78,
79,
79,
80
},
aid2 {
2,
46,
56,
30,
32,
33,
41,
47,
52,
60,
65,
72,
147,
25,
30,
91,
24,
32,
92,
28,
41,
95,
33,
39,
104,
38,
52,
112,
44,
45,
114,
47,
48,
118,
43,
124,
125,
50,
65,
127,
61,
62,
131,
60,
140,
141,
66,
143,
144,
26,
30,
81,
27,
33,
82,
29,
83,
84,
36,
37,
85,
31,
32,
86,
35,
87,
88,
34,
89,
90,
40,
44,
43,
93,
94,
96,
97,
98,
99,
100,
101,
41,
42,
102,
46,
47,
103,
45,
51,
53,
105,
106,
107,
108,
109,
55,
110,
111,
49,
60,
113,
54,
115,
116,
52,
56,
117,
58,
119,
63,
64,
57,
62,
59,
120,
121,
122,
61,
67,
59,
123,
126,
68,
128,
70,
129,
71,
130,
66,
69,
132,
73,
133,
74,
134,
75,
135,
136,
72,
137,
72,
138,
74,
139,
142,
76,
77,
78,
145,
79,
146,
80,
148,
80,
149,
150
},
order {
single,
single,
single,
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,
double,
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,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 24,
above 13,
top 26,
bottom 30,
below 81,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 12,
top 27,
bottom 33,
below 82,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 14,
top 31,
bottom 32,
below 86,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 16,
top 41,
bottom 42,
below 102,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 15,
top 46,
bottom 47,
below 103,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 18,
top 49,
bottom 60,
below 113,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 20,
top 56,
bottom 52,
below 117,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 23,
top 65,
bottom 69,
below 132,
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,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150
},
conformers {
{
x {
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 94651, 10, -4 },
{ 4269, 10, -3 },
{ 129292, 10, -4 },
{ 4269, 10, -3 },
{ 120632, 10, -4 },
{ 3403, 10, -3 },
{ 120632, 10, -4 },
{ 163933, 10, -4 },
{ 6001, 10, -3 },
{ 85991, 10, -4 },
{ 111972, 10, -4 },
{ 6001, 10, -3 },
{ 111972, 10, -4 },
{ 76092, 10, -4 },
{ 5135, 10, -3 },
{ 74736, 10, -4 },
{ 103312, 10, -4 },
{ 67099, 10, -4 },
{ 25369, 10, -4 },
{ 103312, 10, -4 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 80752, 10, -4 },
{ 4269, 10, -3 },
{ 103312, 10, -4 },
{ 74324, 10, -4 },
{ 68671, 10, -4 },
{ 101575, 10, -4 },
{ 94651, 10, -4 },
{ 5135, 10, -3 },
{ 92178, 10, -4 },
{ 77744, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 120632, 10, -4 },
{ 6001, 10, -3 },
{ 89446, 10, -4 },
{ 120632, 10, -4 },
{ 129292, 10, -4 },
{ 71316, 10, -4 },
{ 83942, 10, -4 },
{ 79452, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 103312, 10, -4 },
{ 94731, 10, -4 },
{ 111972, 10, -4 },
{ 137953, 10, -4 },
{ 5135, 10, -3 },
{ 74742, 10, -4 },
{ 94651, 10, -4 },
{ 52381, 10, -4 },
{ 90021, 10, -4 },
{ 80026, 10, -4 },
{ 3403, 10, -3 },
{ 62166, 10, -4 },
{ 60428, 10, -4 },
{ 146613, 10, -4 },
{ 137953, 10, -4 },
{ 111972, 10, -4 },
{ 111972, 10, -4 },
{ 45702, 10, -4 },
{ 65272, 10, -4 },
{ 120632, 10, -4 },
{ 155273, 10, -4 },
{ 146613, 10, -4 },
{ 155273, 10, -4 },
{ 48809, 10, -4 },
{ 58594, 10, -4 },
{ 120632, 10, -4 },
{ 111972, 10, -4 },
{ 129292, 10, -4 },
{ 111972, 10, -4 },
{ 129292, 10, -4 },
{ 120632, 10, -4 },
{ 83157, 10, -4 },
{ 5135, 10, -3 },
{ 84737, 10, -4 },
{ 86121, 10, -4 },
{ 4269, 10, -3 },
{ 10839, 10, -3 },
{ 70338, 10, -4 },
{ 68954, 10, -4 },
{ 107775, 10, -4 },
{ 102652, 10, -4 },
{ 6001, 10, -3 },
{ 9136, 10, -3 },
{ 81729, 10, -4 },
{ 83113, 10, -4 },
{ 111972, 10, -4 },
{ 3649, 10, -3 },
{ 4269, 10, -3 },
{ 4889, 10, -3 },
{ 3713, 10, -3 },
{ 2866, 10, -3 },
{ 3093, 10, -3 },
{ 120632, 10, -4 },
{ 54641, 10, -4 },
{ 6621, 10, -3 },
{ 133278, 10, -4 },
{ 125307, 10, -4 },
{ 67331, 10, -4 },
{ 65947, 10, -4 },
{ 83736, 10, -4 },
{ 72656, 10, -4 },
{ 64685, 10, -4 },
{ 108872, 10, -4 },
{ 4269, 10, -3 },
{ 718, 10, -2 },
{ 40569, 10, -4 },
{ 36584, 10, -4 },
{ 108681, 10, -4 },
{ 5672, 10, -3 },
{ 100928, 10, -4 },
{ 68545, 10, -4 },
{ 90666, 10, -4 },
{ 98637, 10, -4 },
{ 93297, 10, -4 },
{ 70751, 10, -4 },
{ 80842, 10, -4 },
{ 77106, 10, -4 },
{ 97942, 10, -4 },
{ 61706, 10, -4 },
{ 146613, 10, -4 },
{ 132583, 10, -4 },
{ 73263, 10, -4 },
{ 106603, 10, -4 },
{ 39636, 10, -4 },
{ 71339, 10, -4 },
{ 122753, 10, -4 },
{ 126738, 10, -4 },
{ 160643, 10, -4 },
{ 146613, 10, -4 },
{ 44668, 10, -4 },
{ 2, 10, 0 },
{ 25369, 10, -4 },
{ 6052, 10, -3 },
{ 103312, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 134662, 10, -4 },
{ 169303, 10, -4 },
{ 106603, 10, -4 },
{ 134662, 10, -4 },
{ 120632, 10, -4 }
},
y {
{ 6631, 10, -4 },
{ 11631, 10, -4 },
{ -13369, 10, -4 },
{ -33369, 10, -4 },
{ -3369, 10, -4 },
{ -23369, 10, -4 },
{ 6631, 10, -4 },
{ 11631, 10, -4 },
{ 11631, 10, -4 },
{ 21631, 10, -4 },
{ -23369, 10, -4 },
{ -23369, 10, -4 },
{ -18369, 10, -4 },
{ -23369, 10, -4 },
{ -3369, 10, -4 },
{ -3369, 10, -4 },
{ -4567, 10, -4 },
{ 21631, 10, -4 },
{ -66881, 10, -4 },
{ 21631, 10, -4 },
{ 4495, 10, -3 },
{ 26631, 10, -4 },
{ 41631, 10, -4 },
{ -23369, 10, -4 },
{ -18369, 10, -4 },
{ -32766, 10, -4 },
{ -23369, 10, -4 },
{ -18369, 10, -4 },
{ -40427, 10, -4 },
{ -18369, 10, -4 },
{ -8521, 10, -4 },
{ -23369, 10, -4 },
{ -8369, 10, -4 },
{ -5101, 10, -4 },
{ -49824, 10, -4 },
{ -33369, 10, -4 },
{ -18369, 10, -4 },
{ -8369, 10, -4 },
{ 6631, 10, -4 },
{ 4457, 10, -4 },
{ -18369, 10, -4 },
{ -3369, 10, -4 },
{ -57484, 10, -4 },
{ -10667, 10, -4 },
{ 4789, 10, -4 },
{ 11631, 10, -4 },
{ 11631, 10, -4 },
{ 26631, 10, -4 },
{ 36631, 10, -4 },
{ 11631, 10, -4 },
{ 12947, 10, -4 },
{ 6631, 10, -4 },
{ -8369, 10, -4 },
{ 41631, 10, -4 },
{ 1361, 10, -3 },
{ 6631, 10, -4 },
{ 51518, 10, -4 },
{ 21768, 10, -4 },
{ 221, 10, -2 },
{ 21631, 10, -4 },
{ 5358, 10, -3 },
{ 3758, 10, -3 },
{ -3369, 10, -4 },
{ -18369, 10, -4 },
{ 26631, 10, -4 },
{ 36631, 10, -4 },
{ 58961, 10, -4 },
{ 63085, 10, -4 },
{ 41631, 10, -4 },
{ -8369, 10, -4 },
{ -23369, 10, -4 },
{ -18369, 10, -4 },
{ 68466, 10, -4 },
{ 70528, 10, -4 },
{ 51631, 10, -4 },
{ 56631, 10, -4 },
{ 56631, 10, -4 },
{ 66631, 10, -4 },
{ 66631, 10, -4 },
{ 71631, 10, -4 },
{ -2549, 10, -3 },
{ -24569, 10, -4 },
{ -37515, 10, -4 },
{ -29666, 10, -4 },
{ -17169, 10, -4 },
{ -14813, 10, -4 },
{ -35677, 10, -4 },
{ -43527, 10, -4 },
{ -8521, 10, -4 },
{ -2416, 10, -4 },
{ -29569, 10, -4 },
{ -15269, 10, -4 },
{ -54573, 10, -4 },
{ -46724, 10, -4 },
{ -29569, 10, -4 },
{ -33369, 10, -4 },
{ -39569, 10, -4 },
{ -33369, 10, -4 },
{ -13, 10, -1 },
{ -15269, 10, -4 },
{ -23739, 10, -4 },
{ -2169, 10, -4 },
{ 3531, 10, -4 },
{ -3369, 10, -4 },
{ 138, 10, -3 },
{ 138, 10, -3 },
{ -52735, 10, -4 },
{ -60584, 10, -4 },
{ -16864, 10, -4 },
{ 1638, 10, -3 },
{ 1638, 10, -3 },
{ -8739, 10, -4 },
{ 20431, 10, -4 },
{ -9042, 10, -4 },
{ 42457, 10, -4 },
{ 35554, 10, -4 },
{ 14731, 10, -4 },
{ 24731, 10, -4 },
{ 12741, 10, -4 },
{ 13816, 10, -4 },
{ 1881, 10, -4 },
{ 1881, 10, -4 },
{ 27032, 10, -4 },
{ -71631, 10, -4 },
{ -67958, 10, -4 },
{ 27569, 10, -4 },
{ 24731, 10, -4 },
{ 31513, 10, -4 },
{ 2831, 10, -4 },
{ -21469, 10, -4 },
{ 4428, 10, -3 },
{ 33531, 10, -4 },
{ 57682, 10, -4 },
{ 64364, 10, -4 },
{ 35804, 10, -4 },
{ 42707, 10, -4 },
{ -5269, 10, -4 },
{ -29569, 10, -4 },
{ 73081, 10, -4 },
{ 23531, 10, -4 },
{ 32831, 10, -4 },
{ 76422, 10, -4 },
{ 47831, 10, -4 },
{ 38531, 10, -4 },
{ 53531, 10, -4 },
{ 53531, 10, -4 },
{ -20269, 10, -4 },
{ 69731, 10, -4 },
{ 69731, 10, -4 },
{ 77831, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
17,
21,
21,
24,
25,
28,
34,
34,
38,
39,
40,
40,
45,
48,
50,
51,
53,
53,
54,
54,
55,
57,
57,
58,
61,
63,
64,
66,
67,
68,
70,
71,
73,
75,
75,
76,
77,
78,
79
},
aid2 {
44,
45,
61,
62,
26,
27,
31,
40,
44,
42,
47,
45,
51,
55,
18,
20,
58,
63,
64,
57,
62,
59,
61,
67,
59,
68,
70,
71,
23,
73,
74,
72,
72,
74,
76,
77,
78,
79,
80,
80
}
}
}
}
}
},
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 { 208, 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 13
},
{
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 13
},
{
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 18
},
{
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 '00000371F07FFC00600000000000000000000000000162C000003060
C180000000005801FE00001E04100800000D2CC5DE04BEC6F2C99200A803357754008280203122
2008D9A1BE6C980866F2C291B394700864D611C8D80798C9E08EA0000000000200004000000000
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 "(4R,7S,10S,13S,16R,19R)-10-(4-aminobutyl)-N-[(1S)-2-amino-
1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]-19-[[(2R)-2-amino-3-phenyl-propanoyl]amin
o]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-7-isopropyl-6,9,12,15
,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-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 "(4R,7S,10S,13S,16R,19R)-10-(4-aminobutyl)-N-[(2S)-1-amino-
3-(1H-indol-3-yl)-1-oxopropan-2-yl]-19-[[(2R)-2-amino-1-oxo-3-phenylpropyl]ami
no]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaox
o-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carboxamide"
},
{
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 "(4R,7S,10S,13S,16R,19R)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-(1H-indol-3-y
l)-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-[(4-
hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-
propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-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 "(4R,7S,10S,13S,16R,19R)-10-(4-aminobutyl)-N-[(2S)-1-amino-
3-(1H-indol-3-yl)-1-oxopropan-2-yl]-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]
-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7
-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-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 "(4R,7S,10S,13S,16R,19R)-10-(4-azanylbutyl)-N-[(2S)-1-azany
l-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]-19-[[(2R)-2-azanyl-3-phenyl-p
ropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,1
5,18-pentakis(oxidanylidene)-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycl
oicosane-4-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 "(4R,7S,10S,13S,16R,19R)-10-(4-aminobutyl)-N-[(1S)-2-amino-
1-(1H-indol-3-ylmethyl)-2-keto-ethyl]-19-[[(2R)-2-amino-3-phenyl-propanoyl]ami
no]-16-(4-hydroxybenzyl)-13-(1H-indol-3-ylmethyl)-7-isopropyl-6,9,12,15,18-pen
taketo-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-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/C57H70N12O9S2/c1-32(2)49-57(78)68-48(55(76)64-44(
50(60)71)26-35-28-61-41-16-8-6-14-38(35)41)31-80-79-30-47(67-51(72)40(59)24-33
-12-4-3-5-13-33)56(77)65-45(25-34-19-21-37(70)22-20-34)53(74)66-46(27-36-29-62
-42-17-9-7-15-39(36)42)54(75)63-43(52(73)69-49)18-10-11-23-58/h3-9,12-17,19-22
,28-29,32,40,43-49,61-62,70H,10-11,18,23-27,30-31,58-59H2,1-2H3,(H2,60,71)(H,6
3,75)(H,64,76)(H,65,77)(H,66,74)(H,67,72)(H,68,78)(H,69,73)/t40-,43+,44+,45-,4
6+,47+,48+,49+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SWXOGPJRIDTIRL-KTJGOPLGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 36, 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 "1130.48301420"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C57H70N12O9S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1131.4"
},
{
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)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN
)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CC6=CNC7=CC
=CC=C76)C(=O)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@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](C(=O)N[C@H
](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC
5=CC=CC=C5)N)C(=O)N[C@@H](CC6=CNC7=CC=CC=C76)C(=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 "2021.05.07"
},
value fval { 401, 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 "1130.48301420"
}
},
count {
heavy-atom 80,
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
}
}
}