PC-Compounds ::= {
{
id {
id cid 70674146
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
10,
11,
11,
12,
13,
13,
14,
15,
15,
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,
33,
33,
33,
34,
34,
34,
35,
35,
35,
35,
36,
36,
36,
38,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
49,
49,
49,
50,
50,
50,
51,
52,
52,
52,
53,
53,
57,
57,
57,
58,
59,
59,
59,
60,
60,
61,
61,
62,
62,
64,
64,
64,
65,
66,
67,
67,
67,
68,
68,
68,
69,
69,
69,
70,
70,
71,
71,
72,
72,
72,
73,
73,
74,
74,
75,
75,
76,
76,
77,
77,
79,
81,
81,
82,
82,
83,
83,
85,
85,
86,
86,
87,
87,
88,
88,
89,
89,
90,
90,
92,
92,
93,
93
},
aid2 {
37,
47,
48,
51,
54,
55,
56,
58,
63,
70,
168,
78,
175,
78,
84,
178,
80,
91,
179,
94,
180,
32,
37,
42,
39,
40,
51,
29,
47,
116,
41,
58,
129,
44,
48,
130,
43,
56,
134,
55,
57,
139,
52,
63,
140,
54,
67,
144,
65,
66,
151,
60,
160,
161,
80,
173,
174,
30,
37,
95,
31,
96,
97,
45,
46,
98,
33,
99,
100,
34,
101,
102,
39,
103,
104,
36,
38,
105,
106,
40,
107,
108,
41,
109,
110,
111,
112,
113,
114,
48,
115,
54,
117,
118,
47,
50,
119,
49,
55,
120,
121,
122,
123,
124,
125,
126,
53,
127,
128,
62,
131,
132,
64,
56,
59,
133,
61,
65,
63,
70,
135,
60,
69,
136,
137,
68,
138,
66,
71,
73,
74,
141,
142,
143,
145,
75,
72,
78,
146,
76,
147,
148,
80,
149,
150,
152,
153,
77,
154,
83,
155,
156,
81,
157,
82,
158,
79,
159,
85,
86,
79,
162,
163,
84,
164,
84,
165,
87,
88,
89,
166,
90,
167,
92,
169,
93,
170,
91,
171,
91,
172,
94,
176,
94,
177
},
order {
double,
double,
double,
double,
double,
double,
double,
double,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
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,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 29,
above 19,
top 30,
bottom 37,
below 95,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 20,
top 38,
bottom 48,
below 115,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 22,
top 50,
bottom 47,
below 119,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 21,
top 49,
bottom 55,
below 120,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 24,
top 59,
bottom 56,
below 133,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 23,
top 70,
bottom 63,
below 135,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 27,
top 68,
bottom 58,
below 138,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 25,
top 72,
bottom 78,
below 146,
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
},
conformers {
{
x {
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{ 79192, 10, -4 },
{ 1809, 10, -2 },
{ 12606, 10, -3 },
{ 73301, 10, -4 },
{ 170488, 10, -4 },
{ 104103, 10, -4 },
{ 173793, 10, -4 },
{ 140159, 10, -4 },
{ 161721, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 89997, 10, -4 },
{ 11107, 10, -3 },
{ 231272, 10, -4 },
{ 2, 10, 0 },
{ 90622, 10, -4 },
{ 132921, 10, -4 },
{ 85506, 10, -4 },
{ 17876, 10, -3 },
{ 170335, 10, -4 },
{ 100236, 10, -4 },
{ 155605, 10, -4 },
{ 127921, 10, -4 },
{ 63301, 10, -4 },
{ 193956, 10, -4 },
{ 19792, 10, -3 },
{ 127923, 10, -4 },
{ 84924, 10, -4 },
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{ 69446, 10, -4 },
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{ 11319, 10, -3 },
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{ 8054, 10, -3 },
{ 76371, 10, -4 },
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{ 112275, 10, -4 },
{ 189216, 10, -4 },
{ 15959, 10, -3 },
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{ 145719, 10, -4 },
{ 148957, 10, -4 },
{ 140808, 10, -4 },
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{ 179482, 10, -4 },
{ 6001, 10, -3 },
{ 192233, 10, -4 },
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{ 126363, 10, -4 },
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{ 145798, 10, -4 },
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{ 19477, 10, -3 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 100669, 10, -4 },
{ 728, 10, -2 },
{ 213462, 10, -4 },
{ 203859, 10, -4 },
{ 19649, 10, -3 },
{ 210902, 10, -4 },
{ 220248, 10, -4 },
{ 10255, 10, -3 },
{ 7468, 10, -3 },
{ 208376, 10, -4 },
{ 200329, 10, -4 },
{ 164504, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 223896, 10, -4 },
{ 215848, 10, -4 },
{ 126494, 10, -4 },
{ 133863, 10, -4 },
{ 31951, 10, -4 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 85023, 10, -4 },
{ 232702, 10, -4 },
{ 2, 10, 0 }
},
y {
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{ -14324, 10, -4 },
{ 9782, 10, -4 },
{ 65378, 10, -4 },
{ 48231, 10, -4 },
{ -24994, 10, -4 },
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{ 23231, 10, -4 },
{ -64724, 10, -4 },
{ -64403, 10, -4 },
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{ 28231, 10, -4 },
{ 49474, 10, -4 },
{ -783, 10, -4 },
{ 21916, 10, -4 },
{ -783, 10, -4 },
{ -26297, 10, -4 },
{ -26297, 10, -4 },
{ -36373, 10, -4 },
{ 33231, 10, -4 },
{ 4794, 10, -4 },
{ 27652, 10, -4 },
{ -68398, 10, -4 },
{ 92, 10, -2 },
{ 9782, 10, -4 },
{ 1427, 10, -4 },
{ 36252, 10, -4 },
{ 4268, 10, -3 },
{ 47168, 10, -4 },
{ 36252, 10, -4 },
{ 4268, 10, -3 },
{ 19048, 10, -4 },
{ 28231, 10, -4 },
{ 49474, 10, -4 },
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{ 2008, 10, -4 },
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{ 92, 10, -2 },
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{ -24994, 10, -4 },
{ 59406, 10, -4 },
{ -35212, 10, -4 },
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{ -31792, 10, -4 },
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{ 31647, 10, -4 },
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{ 34515, 10, -4 },
{ -11322, 10, -4 },
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{ 1588, 10, -4 },
{ -3154, 10, -4 },
{ 38231, 10, -4 },
{ 44245, 10, -4 },
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{ -4882, 10, -3 },
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{ 40251, 10, -4 },
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{ 48231, 10, -4 },
{ 43119, 10, -4 },
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{ 12237, 10, -4 },
{ 6967, 10, -4 },
{ 42256, 10, -4 },
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{ 375, 10, -2 },
{ 53227, 10, -4 },
{ 41342, 10, -4 },
{ 37447, 10, -4 },
{ 31997, 10, -4 },
{ 45245, 10, -4 },
{ 375, 10, -2 },
{ 2799, 10, -3 },
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style {
annotation {
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aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
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},
aid1 {
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53,
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aid2 {
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}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
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datatype uint,
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},
value ival 1
},
{
urn {
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},
value fval { 252, 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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value ival 15
},
{
urn {
label "Count",
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datatype uint,
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},
value ival 20
},
{
urn {
label "Fingerprint",
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datatype fingerprint,
parameters "extended 2",
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07FFE000000000000000000000000000001600000003060
C180000000005801F400001E00100800000D2CE19E063ECEF3C99200A80335F75C008280203122
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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)-21-acetyl-26-[[(2S)-2-a
mino-3-(4-hydroxyphenyl)propanoyl]amino]-8-(3-amino-3-oxo-propyl)-5-(hydroxyme
thyl)-11-[(4-hydroxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-14-isobutyl-3,6,9,1
2,15,27-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)-21-acetyl-26-[[(2S)-2-a
mino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-8-(3-amino-3-oxopropyl)-5-(hydroxy
methyl)-11-[(4-hydroxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-14-(2-methylpropy
l)-3,6,9,12,15,27-hexaoxo-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]-1-oxoe
thyl]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)-21-acetyl-26-[[(2S)-2-amino-3-(4-hydroxypheny
l)propanoyl]amino]-8-(3-amino-3-oxopropyl)-5-(hydroxymethyl)-11-[(4-hydroxyphe
nyl)methyl]-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]amino]-3-(4-hydrox
yphenyl)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)-21-acetyl-26-[[(2S)-2-a
mino-3-(4-hydroxyphenyl)propanoyl]amino]-8-(3-amino-3-oxopropyl)-5-(hydroxymet
hyl)-11-[(4-hydroxyphenyl)methyl]-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]ami
no]-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)-26-[[(2S)-2-azanyl-3-(4-
hydroxyphenyl)propanoyl]amino]-8-(3-azanyl-3-oxidanylidene-propyl)-21-ethanoyl
-5-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-14-(2-
methylpropyl)-3,6,9,12,15,27-hexakis(oxidanylidene)-1,4,7,10,13,16,21-heptazac
ycloheptacos-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)-21-acetyl-26-[[(2S)-2-a
mino-3-(4-hydroxyphenyl)propanoyl]amino]-8-(3-amino-3-keto-propyl)-11-(4-hydro
xybenzyl)-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/C66H86N12O16/c1-38(2)30-54-65(92)78(36-58(85)70-5
5(66(93)94)33-42-17-23-46(83)24-18-42)29-9-8-28-77(39(3)80)27-7-6-12-50(71-59(
86)48(67)31-40-13-19-44(81)20-14-40)60(87)74-53(34-43-35-69-49-11-5-4-10-47(43
)49)63(90)76-56(37-79)64(91)72-51(25-26-57(68)84)61(88)73-52(62(89)75-54)32-41
-15-21-45(82)22-16-41/h4-5,10-11,13-24,35,38,48,50-56,69,79,81-83H,6-9,12,25-3
4,36-37,67H2,1-3H3,(H2,68,84)(H,70,85)(H,71,86)(H,72,91)(H,73,88)(H,74,87)(H,7
5,89)(H,76,90)(H,93,94)/t48-,50-,51-,52-,53-,54-,55-,56-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YEUNITLVAXTCQJ-UUQUMJNISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
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source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 5, 10, -1 }
},
{
urn {
label "Mass",
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datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1302.62847470"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C66H86N12O16"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1303.5"
},
{
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)CC1C(=O)N(CCCCN(CCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC
(C(=O)N1)CC2=CC=C(C=C2)O)CCC(=O)N)CO)CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CC=C(C=C5)
O)N)C(=O)C)CC(=O)NC(CC6=CC=C(C=C6)O)C(=O)O"
},
{
urn {
label "SMILES",
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version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C[C@H]1C(=O)N(CCCCN(CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H
](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)CCC(=O)N)CO)CC3=CNC4=CC=CC=C
43)NC(=O)[C@H](CC5=CC=C(C=C5)O)N)C(=O)C)CC(=O)N[C@@H](CC6=CC=C(C=C6)O)C(=O)O"
},
{
urn {
label "Topological",
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datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 447, 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 "1302.62847470"
}
},
count {
heavy-atom 94,
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
}
}
}