PC-Compounds ::= {
{
id {
id cid 70674032
},
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,
194,
195,
196,
197,
198,
199,
200,
201,
202,
203,
204,
205,
206,
207,
208,
209,
210,
211,
212,
213,
214,
215,
216,
217
},
element {
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,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
8,
9,
9,
10,
10,
11,
11,
12,
13,
13,
14,
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,
30,
30,
30,
31,
31,
31,
32,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
50,
50,
50,
53,
53,
54,
54,
54,
55,
55,
55,
56,
56,
56,
57,
57,
57,
58,
58,
58,
59,
59,
59,
60,
60,
60,
62,
62,
62,
63,
63,
63,
64,
64,
65,
65,
65,
67,
67,
67,
68,
68,
69,
69,
69,
71,
71,
73,
73,
73,
74,
74,
74,
75,
75,
76,
77,
79,
79,
80,
80,
81,
81,
82,
82,
82,
83,
83,
83,
84,
84,
85,
85,
85,
86,
86,
87,
87,
88,
88,
89,
89,
89,
90,
90,
91,
91,
92,
92,
94,
96,
96,
97,
97,
99,
99,
101,
101,
102,
102,
103,
103,
104,
104
},
aid2 {
44,
51,
52,
61,
66,
70,
72,
78,
81,
207,
93,
212,
98,
213,
95,
100,
216,
98,
105,
217,
43,
44,
57,
29,
52,
142,
38,
45,
145,
28,
61,
146,
49,
53,
157,
50,
51,
160,
56,
70,
174,
66,
69,
176,
67,
78,
181,
76,
77,
183,
72,
82,
186,
95,
210,
211,
30,
44,
106,
31,
51,
107,
34,
108,
109,
35,
110,
111,
33,
36,
112,
113,
37,
114,
115,
59,
60,
116,
41,
117,
118,
39,
119,
120,
40,
121,
122,
52,
54,
123,
42,
124,
125,
45,
126,
127,
49,
128,
129,
47,
130,
131,
46,
132,
133,
134,
135,
48,
136,
137,
55,
138,
139,
53,
140,
141,
143,
144,
58,
66,
147,
148,
149,
68,
150,
151,
62,
152,
153,
61,
63,
154,
72,
155,
156,
64,
158,
159,
161,
162,
163,
164,
165,
166,
65,
167,
168,
75,
169,
170,
71,
76,
74,
171,
172,
70,
73,
173,
79,
80,
78,
81,
175,
77,
84,
83,
177,
178,
85,
179,
180,
87,
88,
182,
86,
90,
184,
91,
185,
187,
188,
89,
98,
189,
95,
190,
191,
92,
192,
193,
194,
195,
94,
196,
96,
197,
97,
198,
99,
199,
200,
93,
201,
93,
202,
94,
203,
204,
100,
205,
100,
206,
101,
102,
103,
208,
104,
209,
105,
214,
105,
215
},
order {
double,
double,
double,
double,
double,
double,
double,
double,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 28,
above 19,
top 30,
bottom 44,
below 106,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 17,
top 31,
bottom 51,
below 107,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 18,
top 54,
bottom 52,
below 123,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 21,
top 58,
bottom 66,
below 147,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 22,
top 63,
bottom 61,
below 154,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 24,
top 73,
bottom 70,
below 173,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 69,
above 23,
top 81,
bottom 78,
below 175,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 82,
above 26,
top 89,
bottom 98,
below 189,
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,
194,
195,
196,
197,
198,
199,
200,
201,
202,
203,
204,
205,
206,
207,
208,
209,
210,
211,
212,
213,
214,
215,
216,
217
},
conformers {
{
x {
{ 77081, 10, -4 },
{ 1809, 10, -2 },
{ 173793, 10, -4 },
{ 79192, 10, -4 },
{ 170488, 10, -4 },
{ 104103, 10, -4 },
{ 73301, 10, -4 },
{ 140159, 10, -4 },
{ 161721, 10, -4 },
{ 236239, 10, -4 },
{ 3732, 10, -3 },
{ 11107, 10, -3 },
{ 89997, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 90622, 10, -4 },
{ 17876, 10, -3 },
{ 192952, 10, -4 },
{ 85506, 10, -4 },
{ 132921, 10, -4 },
{ 170335, 10, -4 },
{ 100236, 10, -4 },
{ 155605, 10, -4 },
{ 127921, 10, -4 },
{ 193956, 10, -4 },
{ 63301, 10, -4 },
{ 127923, 10, -4 },
{ 84924, 10, -4 },
{ 16918, 10, -3 },
{ 74941, 10, -4 },
{ 165219, 10, -4 },
{ 175743, 10, -4 },
{ 183017, 10, -4 },
{ 69446, 10, -4 },
{ 159248, 10, -4 },
{ 17805, 10, -3 },
{ 180711, 10, -4 },
{ 190646, 10, -4 },
{ 170776, 10, -4 },
{ 187985, 10, -4 },
{ 151587, 10, -4 },
{ 173082, 10, -4 },
{ 96593, 10, -4 },
{ 86661, 10, -4 },
{ 185679, 10, -4 },
{ 104254, 10, -4 },
{ 165808, 10, -4 },
{ 11319, 10, -3 },
{ 142651, 10, -4 },
{ 167467, 10, -4 },
{ 170917, 10, -4 },
{ 181066, 10, -4 },
{ 122921, 10, -4 },
{ 19792, 10, -3 },
{ 168114, 10, -4 },
{ 93374, 10, -4 },
{ 81962, 10, -4 },
{ 176649, 10, -4 },
{ 59463, 10, -4 },
{ 73934, 10, -4 },
{ 88374, 10, -4 },
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{ 85353, 10, -4 },
{ 184671, 10, -4 },
{ 163147, 10, -4 },
{ 162467, 10, -4 },
{ 117988, 10, -4 },
{ 2075, 10, -2 },
{ 14725, 10, -3 },
{ 108591, 10, -4 },
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{ 219386, 10, -4 },
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{ 22666, 10, -3 },
{ 214074, 10, -4 },
{ 12065, 10, -3 },
{ 96857, 10, -4 },
{ 79653, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
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{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 8054, 10, -3 },
{ 1718, 10, -2 },
{ 76371, 10, -4 },
{ 69248, 10, -4 },
{ 171415, 10, -4 },
{ 15985, 10, -3 },
{ 17005, 10, -3 },
{ 172336, 10, -4 },
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{ 186424, 10, -4 },
{ 66039, 10, -4 },
{ 165332, 10, -4 },
{ 154738, 10, -4 },
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{ 177304, 10, -4 },
{ 186136, 10, -4 },
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{ 167369, 10, -4 },
{ 193678, 10, -4 },
{ 191392, 10, -4 },
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{ 14818, 10, -3 },
{ 178775, 10, -4 },
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{ 95047, 10, -4 },
{ 101103, 10, -4 },
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{ 107661, 10, -4 },
{ 160115, 10, -4 },
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{ 114503, 10, -4 },
{ 115311, 10, -4 },
{ 18327, 10, -3 },
{ 147551, 10, -4 },
{ 140531, 10, -4 },
{ 198892, 10, -4 },
{ 794, 10, -2 },
{ 173086, 10, -4 },
{ 125595, 10, -4 },
{ 12364, 10, -3 },
{ 192947, 10, -4 },
{ 200702, 10, -4 },
{ 173807, 10, -4 },
{ 171521, 10, -4 },
{ 92834, 10, -4 },
{ 76592, 10, -4 },
{ 85062, 10, -4 },
{ 13364, 10, -3 },
{ 173242, 10, -4 },
{ 181159, 10, -4 },
{ 176441, 10, -4 },
{ 59824, 10, -4 },
{ 53274, 10, -4 },
{ 59103, 10, -4 },
{ 68394, 10, -4 },
{ 76717, 10, -4 },
{ 79475, 10, -4 },
{ 155148, 10, -4 },
{ 157434, 10, -4 },
{ 8257, 10, -3 },
{ 79413, 10, -4 },
{ 16884, 10, -3 },
{ 166554, 10, -4 },
{ 121544, 10, -4 },
{ 96251, 10, -4 },
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{ 15018, 10, -3 },
{ 152466, 10, -4 },
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{ 179482, 10, -4 },
{ 195783, 10, -4 },
{ 205296, 10, -4 },
{ 213344, 10, -4 },
{ 68671, 10, -4 },
{ 145798, 10, -4 },
{ 152458, 10, -4 },
{ 6001, 10, -3 },
{ 128649, 10, -4 },
{ 126363, 10, -4 },
{ 19477, 10, -3 },
{ 164212, 10, -4 },
{ 159609, 10, -4 },
{ 152146, 10, -4 },
{ 213462, 10, -4 },
{ 100669, 10, -4 },
{ 728, 10, -2 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 220816, 10, -4 },
{ 228863, 10, -4 },
{ 210902, 10, -4 },
{ 220248, 10, -4 },
{ 10255, 10, -3 },
{ 7468, 10, -3 },
{ 164504, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 126494, 10, -4 },
{ 133863, 10, -4 },
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}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
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source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 264, 10, 1 }
},
{
urn {
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datatype uint,
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release "2021.05.07"
},
value ival 17
},
{
urn {
label "Count",
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datatype uint,
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version "3.4.8.18",
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release "2021.05.07"
},
value ival 16
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
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version "3.4.8.18",
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source "Xemistry GmbH",
release "2021.05.07"
},
value ival 34
},
{
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 '00000371F07FFC000000000000000000000000000001600000003060
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},
{
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)-2-[[2-[(2S,5S,8S,11S,14S,26S)-8-(3-amino-3-oxo-propyl
)-5-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-26-[[(2S)-3-(4-hydroxyphenyl)
-2-(tetradecylamino)propanoyl]amino]-2-(1H-indol-3-ylmethyl)-14-isobutyl-3,6,9
,12,15,27-hexaoxo-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]acetyl]amino]-3
-(4-hydroxyphenyl)propanoic acid"
},
{
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)-2-[[2-[(2S,5S,8S,11S,14S,26S)-8-(3-amino-3-oxopropyl)
-5-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-26-[[(2S)-3-(4-hydroxyphenyl)-
1-oxo-2-(tetradecylamino)propyl]amino]-2-(1H-indol-3-ylmethyl)-14-(2-methylpro
pyl)-3,6,9,12,15,27-hexaoxo-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]-1-ox
oethyl]amino]-3-(4-hydroxyphenyl)propanoic acid"
},
{
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)-2-[[2-[(2S,5S,8S,11S,14S,26S)-8-(3-amino-3-oxopropyl)-5-(hydroxymethyl)-11-[(4-hyd
roxyphenyl)methyl]-26-[[(2S)-3-(4-hydroxyphenyl)-2-(tetradecylamino)pro
panoyl]amino]-2-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-3,6,9,12,15,2
7-hexaoxo-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]acetyl]amino]-3-(4-hydr
oxyphenyl)propanoic acid"
},
{
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)-2-[[2-[(2S,5S,8S,11S,14S,26S)-8-(3-amino-3-oxopropyl)
-5-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-26-[[(2S)-3-(4-hydroxyphenyl)-
2-(tetradecylamino)propanoyl]amino]-2-(1H-indol-3-ylmethyl)-14-(2-methylpropyl
)-3,6,9,12,15,27-hexaoxo-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]acetyl]a
mino]-3-(4-hydroxyphenyl)propanoic acid"
},
{
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)-2-[2-[(2S,5S,8S,11S,14S,26S)-8-(3-azanyl-3-oxidanylid
ene-propyl)-5-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-26-[[(2S)-3-(4-hydr
oxyphenyl)-2-(tetradecylamino)propanoyl]amino]-2-(1H-indol-3-ylmethyl)-14-(2-m
ethylpropyl)-3,6,9,12,15,27-hexakis(oxidanylidene)-1,4,7,10,13,16,21-heptazacy
cloheptacos-16-yl]ethanoylamino]-3-(4-hydroxyphenyl)propanoic acid"
},
{
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)-2-[[2-[(2S,5S,8S,11S,14S,26S)-8-(3-amino-3-keto-propy
l)-11-(4-hydroxybenzyl)-26-[[(2S)-3-(4-hydroxyphenyl)-2-(myristylamino)propano
yl]amino]-2-(1H-indol-3-ylmethyl)-14-isobutyl-3,6,9,12,15,27-hexaketo-5-methyl
ol-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]acetyl]amino]-3-(4-hydroxyphen
yl)propionic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C78H112N12O15/c1-4-5-6-7-8-9-10-11-12-13-14-18-41
-81-63(44-52-25-31-56(92)32-26-52)73(99)84-61-24-17-19-39-80-40-20-21-42-90(49
-70(96)83-67(78(104)105)46-54-29-35-58(94)36-30-54)77(103)66(43-51(2)3)88-74(1
00)64(45-53-27-33-57(93)34-28-53)86-72(98)62(37-38-69(79)95)85-76(102)68(50-91
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36,48,51,61-68,80-82,91-94H,4-14,17-21,24,37-47,49-50H2,1-3H3,(H2,79,95)(H,83,
96)(H,84,99)(H,85,102)(H,86,98)(H,87,97)(H,88,100)(H,89,101)(H,104,105)/t61-,6
2-,63-,64-,65-,66-,67-,68-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
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software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UGWUTCFHIUFTOT-PZENOAITSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 78, 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 "1456.83701091"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C78H112N12O15"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1457.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCCCCCCCCCNC(CC1=CC=C(C=C1)O)C(=O)NC2CCCCNCCCCN(C(=O)C
(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC3=CNC4=CC=CC=C43)CO)CCC(=O)N)CC5=CC=C
(C=C5)O)CC(C)C)CC(=O)NC(CC6=CC=C(C=C6)O)C(=O)O"
},
{
urn {
label "SMILES",
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datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCCCCCCCCCN[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@H]2CCCCNCCC
CN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC3=C
NC4=CC=CC=C43)CO)CCC(=O)N)CC5=CC=C(C=C5)O)CC(C)C)CC(=O)N[C@@H](CC6=CC=C(C=C6)O
)C(=O)O"
},
{
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 { 425, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
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software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1456.83701091"
}
},
count {
heavy-atom 105,
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
}
}
}