PC-Compounds ::= {
{
id {
id cid 71515588
},
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,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
177,
178,
179,
180,
181,
182,
183,
184,
185,
186,
187,
188,
189,
190,
191,
192,
193
},
element {
cu,
s,
s,
o,
o,
o,
o,
o,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
isotope {
{
aid 1,
value 64
}
}
},
bonds {
aid1 {
2,
2,
3,
3,
4,
5,
5,
6,
6,
7,
7,
8,
9,
10,
11,
12,
13,
14,
15,
15,
16,
17,
18,
19,
19,
20,
20,
21,
21,
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,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
50,
50,
50,
51,
51,
51,
52,
52,
52,
55,
55,
55,
57,
57,
57,
58,
58,
58,
59,
59,
59,
61,
61,
62,
62,
62,
65,
65,
65,
66,
66,
66,
67,
67,
67,
69,
69,
70,
70,
70,
71,
71,
72,
73,
75,
75,
76,
76,
77,
77,
79,
79,
80,
80,
81,
81,
82,
82,
83,
83,
84,
84,
84,
85,
85,
85,
86,
86,
87,
88,
88,
89,
89,
90,
90,
91,
91,
92,
92,
94,
95,
95,
96,
96,
98,
98,
98,
99,
99,
101,
101,
101
},
aid2 {
77,
181,
92,
187,
49,
53,
157,
54,
158,
56,
159,
53,
54,
56,
60,
63,
64,
68,
75,
177,
74,
78,
93,
97,
191,
99,
192,
100,
193,
100,
37,
38,
45,
39,
41,
46,
40,
42,
47,
43,
44,
48,
49,
50,
127,
51,
60,
138,
52,
68,
140,
63,
66,
147,
64,
67,
148,
62,
74,
149,
72,
73,
154,
78,
85,
167,
76,
173,
174,
93,
98,
185,
39,
102,
103,
40,
104,
105,
106,
107,
108,
109,
43,
110,
111,
44,
112,
113,
114,
115,
116,
117,
49,
118,
119,
53,
120,
121,
54,
122,
123,
56,
124,
125,
58,
63,
126,
55,
64,
128,
57,
60,
129,
59,
130,
131,
61,
132,
133,
71,
134,
135,
65,
136,
137,
69,
72,
68,
70,
139,
76,
141,
142,
74,
77,
143,
75,
78,
144,
73,
80,
79,
145,
146,
82,
83,
150,
81,
84,
151,
152,
153,
155,
156,
88,
89,
86,
160,
87,
161,
90,
162,
91,
163,
164,
165,
166,
92,
93,
168,
87,
169,
170,
95,
171,
96,
172,
94,
175,
94,
176,
178,
179,
180,
97,
182,
97,
183,
99,
100,
184,
101,
186,
188,
189,
190
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
double,
double,
double,
double,
double,
single,
single,
double,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 50,
above 27,
top 63,
bottom 58,
below 126,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 28,
top 55,
bottom 64,
below 128,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 29,
top 60,
bottom 57,
below 129,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 32,
top 70,
bottom 68,
below 139,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 30,
top 77,
bottom 74,
below 143,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 31,
top 75,
bottom 78,
below 144,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 75,
above 15,
top 67,
bottom 84,
below 151,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 85,
above 34,
top 92,
bottom 93,
below 168,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 98,
above 36,
top 99,
bottom 100,
below 184,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 99,
above 20,
top 98,
bottom 101,
below 186,
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,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
177,
178,
179,
180,
181,
182,
183,
184,
185,
186,
187,
188,
189,
190,
191,
192,
193
},
conformers {
{
x {
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{ 84588, 10, -4 },
{ 200763, 10, -4 },
{ 81016, 10, -4 },
{ 39025, 10, -4 },
{ 66984, 10, -4 },
{ 5529, 10, -4 },
{ 31541, 10, -4 },
{ 63798, 10, -4 },
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{ 128231, 10, -4 },
{ 87695, 10, -4 },
{ 160692, 10, -4 },
{ 111302, 10, -4 },
{ 186941, 10, -4 },
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{ 54768, 10, -4 },
{ 4066, 10, -3 },
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{ 4012, 10, -3 },
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{ 155198, 10, -4 },
{ 143048, 10, -4 },
{ 12612, 10, -3 },
{ 133832, 10, -4 },
{ 142797, 10, -4 },
{ 14444, 10, -3 },
{ 96911, 10, -4 },
{ 172123, 10, -4 },
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{ 140117, 10, -4 },
{ 110225, 10, -4 },
{ 162338, 10, -4 },
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{ 123803, 10, -4 },
{ 179082, 10, -4 },
{ 160413, 10, -4 },
{ 15877, 10, -3 },
{ 113693, 10, -4 },
{ 86003, 10, -4 },
{ 93579, 10, -4 },
{ 33434, 10, -4 },
{ 73078, 10, -4 },
{ 0, 10, 0 },
{ 93645, 10, -4 },
{ 93645, 10, -4 },
{ 127404, 10, -4 },
{ 100733, 10, -4 },
{ 175092, 10, -4 },
{ 166337, 10, -4 },
{ 165863, 10, -4 },
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{ 155978, 10, -4 },
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{ 225085, 10, -4 },
{ 232905, 10, -4 },
{ 152472, 10, -4 },
{ 244044, 10, -4 },
{ 240472, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 130455, 10, -4 },
{ 39882, 10, -4 },
{ 147403, 10, -4 },
{ 205308, 10, -4 },
{ 140364, 10, -4 },
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{ 123339, 10, -4 },
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{ 68848, 10, -4 },
{ 13996, 10, -3 },
{ 8454, 10, -3 },
{ 100683, 10, -4 },
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{ 108126, 10, -4 },
{ 52706, 10, -4 },
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{ 48131, 10, -4 },
{ 65079, 10, -4 },
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{ 63468, 10, -4 },
{ 162949, 10, -4 },
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{ 153589, 10, -4 },
{ 56024, 10, -4 },
{ 78354, 10, -4 },
{ 74229, 10, -4 },
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},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down
},
aid1 {
33,
33,
50,
51,
52,
61,
61,
62,
66,
67,
69,
69,
71,
71,
73,
75,
79,
79,
80,
81,
82,
83,
85,
86,
88,
89,
90,
91,
95,
96,
98,
99
},
aid2 {
72,
73,
27,
28,
29,
69,
72,
32,
30,
31,
73,
80,
82,
83,
81,
15,
88,
89,
86,
87,
90,
91,
34,
87,
95,
96,
94,
94,
97,
97,
36,
20
}
}
}
}
}
},
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 { 267, 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 26
},
{
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 19
},
{
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 38
},
{
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 '00000371F07FFE006000000400000000000000000001600000003060
C000000000005801F400001E04100800000C3CE5DE06BECEF3C99204A80335F75C008280203122
2008D9A1BE6C980A76F6C291B394700867F611D8D80798C9E08EA0000000000200004000000000
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,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[
[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-3-phenyl-2-[[2-[4,7,10-tris(carbox
ymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-3-sulfa
nyl-propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl
]amino]-3-hydroxy-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-hydroxy-butano
ic acid;copper-64"
},
{
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,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[
[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-mercapto-1-oxo-2-[[(2R)-1-oxo-2-[[1-oxo-2
-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-3-ph
enylpropyl]amino]propyl]amino]-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropy
l]amino]-1-oxohexyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-mercapto-1-oxopropyl]
amino]-3-hydroxybutanoic acid;copper-64"
},
{
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,3R)-2-[[(2R)-2-[[(2S,3R
)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphen
yl)-2-[[(2R)-2-[[(2R)-3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)
-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-3-sulfanylpropa
noyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]a
mino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic
acid;copper-64"
},
{
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,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[
[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-3-phenyl-2-[[2-[4,7,10-tris(carbox
ymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]-3-sulfa
nylpropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]
amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic
acid;copper-64"
},
{
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,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-azanyl-2-[[(2R)-2-
[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-3-phenyl-2-[2-[4,7,10-tris(2-hydr
oxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]propanoyl]amino]
-3-sulfanyl-propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]
hexanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-oxida
nyl-butanoic acid;copper-64"
},
{
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,3R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[
[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-mercapto-2-[[(2R)-3-phenyl-2-[[2-[4,7,10-
tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]ami
no]propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]
amino]-3-hydroxy-butanoyl]amino]-3-mercapto-propanoyl]amino]-3-hydroxy-butyric
acid;copper-64"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C65H92N14O19S2.Cu/c1-38(80)56(64(96)73-51(37-100)
63(95)75-57(39(2)81)65(97)98)74-58(90)46(14-8-9-19-66)69-61(93)49(30-42-31-67-
45-13-7-6-12-44(42)45)71-60(92)48(29-41-15-17-43(82)18-16-41)70-62(94)50(36-99
)72-59(91)47(28-40-10-4-3-5-11-40)68-52(83)32-76-20-22-77(33-53(84)85)24-26-79
(35-55(88)89)27-25-78(23-21-76)34-54(86)87;/h3-7,10-13,15-18,31,38-39,46-51,56
-57,67,80-82,99-100H,8-9,14,19-30,32-37,66H2,1-2H3,(H,68,83)(H,69,93)(H,70,94)
(H,71,92)(H,72,91)(H,73,96)(H,74,90)(H,75,95)(H,84,85)(H,86,87)(H,88,89)(H,97,
98);/t38-,39-,46+,47-,48+,49-,50+,51+,56+,57+;/m1./s1/i;1+0"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IUTFSIWDWHKMSJ-NVGRTJHCSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1500.540223"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C65H92CuN14O19S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1501.6"
},
{
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(C(=O)NC(CS)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CCCCN)NC(=O)C
(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CS)NC(=O)C(CC4=CC=CC=C4)NC
(=O)CN5CCN(CCN(CCN(CC5)CC(=O)O)CC(=O)O)CC(=O)O)O.[Cu]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H]([C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O
)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=C(C=C3
)O)NC(=O)[C@H](CS)NC(=O)[C@@H](CC4=CC=CC=C4)NC(=O)CN5CCN(CCN(CCN(CC5)CC(=O)O)C
C(=O)O)CC(=O)O)O.[64Cu]"
},
{
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 { 5, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1500.540223"
}
},
count {
heavy-atom 101,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 1,
covalent-unit 2,
tautomers -1
}
}
}