PC-Compounds ::= {
{
id {
id cid 23725064
},
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,
52,
52,
53,
53,
53,
54,
54,
55,
55,
56,
57,
57,
58,
60,
60,
61,
61,
62,
62,
63,
63,
64,
65,
66,
66,
67,
67,
67,
68,
68,
69,
69,
71,
71,
72,
72,
73,
73,
74,
74,
75,
76,
76,
77,
77,
78,
78,
79,
79,
80
},
aid2 {
2,
46,
55,
30,
32,
33,
41,
47,
51,
59,
65,
70,
147,
25,
30,
91,
24,
32,
92,
28,
41,
95,
33,
39,
104,
38,
51,
112,
44,
45,
113,
47,
48,
119,
43,
124,
125,
49,
65,
127,
56,
63,
130,
59,
139,
140,
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,
50,
52,
105,
106,
107,
108,
109,
54,
110,
111,
53,
59,
114,
51,
55,
115,
57,
116,
60,
61,
56,
117,
118,
58,
120,
121,
122,
62,
58,
123,
126,
68,
128,
69,
129,
64,
131,
64,
71,
72,
66,
67,
132,
73,
133,
134,
70,
135,
70,
136,
74,
137,
75,
138,
76,
77,
75,
141,
142,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 24,
above 13,
top 26,
bottom 30,
below 81,
parity any,
type tetrahedral
},
tetrahedral {
center 25,
above 12,
top 27,
bottom 33,
below 82,
parity any,
type tetrahedral
},
tetrahedral {
center 28,
above 14,
top 31,
bottom 32,
below 86,
parity any,
type tetrahedral
},
tetrahedral {
center 38,
above 16,
top 41,
bottom 42,
below 102,
parity any,
type tetrahedral
},
tetrahedral {
center 39,
above 15,
top 46,
bottom 47,
below 103,
parity any,
type tetrahedral
},
tetrahedral {
center 48,
above 18,
top 53,
bottom 59,
below 114,
parity any,
type tetrahedral
},
tetrahedral {
center 49,
above 20,
top 51,
bottom 55,
below 115,
parity any,
type tetrahedral
},
tetrahedral {
center 66,
above 23,
top 65,
bottom 67,
below 132,
parity any,
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 {
{ 8028, 10, -3 },
{ 88941, 10, -4 },
{ 6296, 10, -3 },
{ 97601, 10, -4 },
{ 4564, 10, -3 },
{ 132242, 10, -4 },
{ 4564, 10, -3 },
{ 123582, 10, -4 },
{ 36979, 10, -4 },
{ 123582, 10, -4 },
{ 166883, 10, -4 },
{ 6296, 10, -3 },
{ 88941, 10, -4 },
{ 114922, 10, -4 },
{ 6296, 10, -3 },
{ 114922, 10, -4 },
{ 79042, 10, -4 },
{ 543, 10, -2 },
{ 77686, 10, -4 },
{ 106261, 10, -4 },
{ 44691, 10, -4 },
{ 26979, 10, -4 },
{ 106261, 10, -4 },
{ 8028, 10, -3 },
{ 543, 10, -2 },
{ 83702, 10, -4 },
{ 4564, 10, -3 },
{ 106261, 10, -4 },
{ 77273, 10, -4 },
{ 7162, 10, -3 },
{ 104525, 10, -4 },
{ 97601, 10, -4 },
{ 543, 10, -2 },
{ 95128, 10, -4 },
{ 80694, 10, -4 },
{ 4564, 10, -3 },
{ 36979, 10, -4 },
{ 123582, 10, -4 },
{ 6296, 10, -3 },
{ 92396, 10, -4 },
{ 123582, 10, -4 },
{ 132242, 10, -4 },
{ 74266, 10, -4 },
{ 86891, 10, -4 },
{ 82402, 10, -4 },
{ 7162, 10, -3 },
{ 543, 10, -2 },
{ 4564, 10, -3 },
{ 106261, 10, -4 },
{ 97681, 10, -4 },
{ 114922, 10, -4 },
{ 140902, 10, -4 },
{ 4564, 10, -3 },
{ 77692, 10, -4 },
{ 97601, 10, -4 },
{ 4064, 10, -3 },
{ 92971, 10, -4 },
{ 82976, 10, -4 },
{ 36979, 10, -4 },
{ 140902, 10, -4 },
{ 149563, 10, -4 },
{ 30752, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 114922, 10, -4 },
{ 114922, 10, -4 },
{ 123582, 10, -4 },
{ 149563, 10, -4 },
{ 158223, 10, -4 },
{ 158223, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 123582, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 114922, 10, -4 },
{ 132242, 10, -4 },
{ 114922, 10, -4 },
{ 132242, 10, -4 },
{ 123582, 10, -4 },
{ 86107, 10, -4 },
{ 543, 10, -2 },
{ 87687, 10, -4 },
{ 89071, 10, -4 },
{ 4027, 10, -3 },
{ 11134, 10, -3 },
{ 73288, 10, -4 },
{ 71904, 10, -4 },
{ 110725, 10, -4 },
{ 105601, 10, -4 },
{ 6296, 10, -3 },
{ 9431, 10, -3 },
{ 84679, 10, -4 },
{ 86063, 10, -4 },
{ 114922, 10, -4 },
{ 3944, 10, -3 },
{ 4564, 10, -3 },
{ 5184, 10, -3 },
{ 40079, 10, -4 },
{ 3161, 10, -3 },
{ 33879, 10, -4 },
{ 123582, 10, -4 },
{ 57591, 10, -4 },
{ 6916, 10, -3 },
{ 136227, 10, -4 },
{ 128257, 10, -4 },
{ 7028, 10, -3 },
{ 68896, 10, -4 },
{ 86686, 10, -4 },
{ 75606, 10, -4 },
{ 67635, 10, -4 },
{ 111821, 10, -4 },
{ 7475, 10, -3 },
{ 51009, 10, -4 },
{ 100892, 10, -4 },
{ 103877, 10, -4 },
{ 51466, 10, -4 },
{ 39651, 10, -4 },
{ 59669, 10, -4 },
{ 71495, 10, -4 },
{ 93616, 10, -4 },
{ 101586, 10, -4 },
{ 96247, 10, -4 },
{ 737, 10, -2 },
{ 83792, 10, -4 },
{ 80056, 10, -4 },
{ 100892, 10, -4 },
{ 135533, 10, -4 },
{ 149563, 10, -4 },
{ 50757, 10, -4 },
{ 26612, 10, -4 },
{ 114922, 10, -4 },
{ 125702, 10, -4 },
{ 129688, 10, -4 },
{ 149563, 10, -4 },
{ 163592, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 23879, 10, -4 },
{ 23879, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 106261, 10, -4 },
{ 100892, 10, -4 },
{ 109552, 10, -4 },
{ 137611, 10, -4 },
{ 172252, 10, -4 },
{ 109552, 10, -4 },
{ 137611, 10, -4 },
{ 123582, 10, -4 }
},
y {
{ 4426, 10, -4 },
{ 9426, 10, -4 },
{ -15574, 10, -4 },
{ -35574, 10, -4 },
{ -5574, 10, -4 },
{ -25574, 10, -4 },
{ 4426, 10, -4 },
{ 9426, 10, -4 },
{ 9426, 10, -4 },
{ 19426, 10, -4 },
{ -25574, 10, -4 },
{ -25574, 10, -4 },
{ -20574, 10, -4 },
{ -25574, 10, -4 },
{ -5574, 10, -4 },
{ -5574, 10, -4 },
{ -6772, 10, -4 },
{ 19426, 10, -4 },
{ -69086, 10, -4 },
{ 19426, 10, -4 },
{ 52164, 10, -4 },
{ 19426, 10, -4 },
{ 39426, 10, -4 },
{ -25574, 10, -4 },
{ -20574, 10, -4 },
{ -3497, 10, -3 },
{ -25574, 10, -4 },
{ -20574, 10, -4 },
{ -42631, 10, -4 },
{ -20574, 10, -4 },
{ -10726, 10, -4 },
{ -25574, 10, -4 },
{ -10574, 10, -4 },
{ -7306, 10, -4 },
{ -52028, 10, -4 },
{ -35574, 10, -4 },
{ -20574, 10, -4 },
{ -10574, 10, -4 },
{ 4426, 10, -4 },
{ 2252, 10, -4 },
{ -20574, 10, -4 },
{ -5574, 10, -4 },
{ -59689, 10, -4 },
{ -12872, 10, -4 },
{ 2584, 10, -4 },
{ 9426, 10, -4 },
{ 9426, 10, -4 },
{ 24426, 10, -4 },
{ 9426, 10, -4 },
{ 10742, 10, -4 },
{ 4426, 10, -4 },
{ -10574, 10, -4 },
{ 34426, 10, -4 },
{ 11406, 10, -4 },
{ 4426, 10, -4 },
{ 43086, 10, -4 },
{ 19563, 10, -4 },
{ 19895, 10, -4 },
{ 19426, 10, -4 },
{ -20574, 10, -4 },
{ -5574, 10, -4 },
{ 44117, 10, -4 },
{ 58835, 10, -4 },
{ 53835, 10, -4 },
{ 24426, 10, -4 },
{ 34426, 10, -4 },
{ 39426, 10, -4 },
{ -25574, 10, -4 },
{ -10574, 10, -4 },
{ -20574, 10, -4 },
{ 68835, 10, -4 },
{ 58835, 10, -4 },
{ 49426, 10, -4 },
{ 73835, 10, -4 },
{ 68835, 10, -4 },
{ 54426, 10, -4 },
{ 54426, 10, -4 },
{ 64426, 10, -4 },
{ 64426, 10, -4 },
{ 69426, 10, -4 },
{ -27694, 10, -4 },
{ -26774, 10, -4 },
{ -3972, 10, -3 },
{ -3187, 10, -3 },
{ -28674, 10, -4 },
{ -17018, 10, -4 },
{ -37882, 10, -4 },
{ -45731, 10, -4 },
{ -10726, 10, -4 },
{ -462, 10, -3 },
{ -31774, 10, -4 },
{ -17474, 10, -4 },
{ -56778, 10, -4 },
{ -48928, 10, -4 },
{ -31774, 10, -4 },
{ -35574, 10, -4 },
{ -41774, 10, -4 },
{ -35574, 10, -4 },
{ -15204, 10, -4 },
{ -17474, 10, -4 },
{ -25943, 10, -4 },
{ -4374, 10, -4 },
{ 1326, 10, -4 },
{ -5574, 10, -4 },
{ -824, 10, -4 },
{ -824, 10, -4 },
{ -54939, 10, -4 },
{ -62789, 10, -4 },
{ -19068, 10, -4 },
{ 14176, 10, -4 },
{ 14176, 10, -4 },
{ -10943, 10, -4 },
{ -11246, 10, -4 },
{ 27526, 10, -4 },
{ 12526, 10, -4 },
{ 10536, 10, -4 },
{ 32306, 10, -4 },
{ 32821, 10, -4 },
{ 22526, 10, -4 },
{ 11611, 10, -4 },
{ -323, 10, -4 },
{ -323, 10, -4 },
{ 24827, 10, -4 },
{ -73835, 10, -4 },
{ -70162, 10, -4 },
{ 25364, 10, -4 },
{ 22526, 10, -4 },
{ -23674, 10, -4 },
{ 626, 10, -4 },
{ 53443, 10, -4 },
{ 39502, 10, -4 },
{ 40626, 10, -4 },
{ 336, 10, -2 },
{ 40503, 10, -4 },
{ -31774, 10, -4 },
{ -7474, 10, -4 },
{ 71935, 10, -4 },
{ 55735, 10, -4 },
{ 14057, 10, -4 },
{ 24796, 10, -4 },
{ 80035, 10, -4 },
{ 71935, 10, -4 },
{ 45626, 10, -4 },
{ 36326, 10, -4 },
{ 51326, 10, -4 },
{ 51326, 10, -4 },
{ -22474, 10, -4 },
{ 67526, 10, -4 },
{ 67526, 10, -4 },
{ 75626, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
wavy,
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
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,
49,
50,
52,
52,
54,
56,
57,
60,
61,
62,
63,
63,
64,
66,
68,
69,
71,
72,
73,
73,
74,
76,
77,
78,
79
},
aid2 {
44,
45,
56,
63,
26,
27,
31,
40,
44,
42,
47,
45,
50,
54,
53,
20,
57,
60,
61,
58,
62,
58,
68,
69,
64,
64,
71,
72,
23,
70,
70,
74,
75,
76,
77,
75,
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
2008D9A1BE6C980866F2C2D1B394700864D611C8D8079CC9E08EA0000000000200004000000000
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 "10-(4-aminobutyl)-N-[2-amino-1-(1H-indol-2-ylmethyl)-2-oxo
-ethyl]-19-[(2-amino-3-phenyl-propanoyl)amino]-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 "10-(4-aminobutyl)-N-[1-amino-3-(1H-indol-2-yl)-1-oxopropan
-2-yl]-19-[(2-amino-1-oxo-3-phenylpropyl)amino]-16-[(4-hydroxyphenyl)methyl]-1
3-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-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 "10-(4-aminobutyl)-N-[1-amino-3-(1H-indol-2-y
l)-1-oxopropan-2-yl]-19-[(2-amino-3-phenylpropanoyl)amino]-16-[(4-hydroxypheny
l)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 "10-(4-aminobutyl)-N-[1-amino-3-(1H-indol-2-yl)-1-oxopropan
-2-yl]-19-[(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 "10-(4-azanylbutyl)-N-[1-azanyl-3-(1H-indol-2-yl)-1-oxidany
lidene-propan-2-yl]-19-[(2-azanyl-3-phenyl-propanoyl)amino]-16-[(4-hydroxyphen
yl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentakis(oxidanylidene)-7-pro
pan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-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 "10-(4-aminobutyl)-N-[2-amino-1-(1H-indol-2-ylmethyl)-2-ket
o-ethyl]-16-(4-hydroxybenzyl)-13-(1H-indol-3-ylmethyl)-7-isopropyl-6,9,12,15,1
8-pentaketo-19-(phenylalanylamino)-1,2-dithia-5,8,11,14,17-pentazacycloeicosan
e-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)28-37-26-35-14-6-8-16-41(35)62-37)31-80-79-30-47(67-51(72)40(59)24-33
-12-4-3-5-13-33)56(77)65-45(25-34-19-21-38(70)22-20-34)53(74)66-46(27-36-29-61
-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
,26,29,32,40,43-49,61-62,70H,10-11,18,23-25,27-28,30-31,58-59H2,1-2H3,(H2,60,7
1)(H,63,75)(H,64,76)(H,65,77)(H,66,74)(H,67,72)(H,68,78)(H,69,73)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GAWXLRUZZFSQON-UHFFFAOYSA-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=CC7=CC=
CC=C7N6)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)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=CC7=CC=
CC=C7N6)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 0,
atom-chiral-undef 8,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}