PC-Compounds ::= {
{
id {
id cid 46831728
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
7,
8,
9,
9,
10,
10,
11,
12,
13,
13,
14,
14,
15,
16,
16,
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,
31,
31,
31,
33,
33,
33,
34,
34,
35,
35,
35,
37,
38,
39,
39,
39,
40,
40,
40,
42,
42,
42,
43,
43,
43,
45,
45,
47,
47,
48,
48,
48,
49,
49,
50,
50,
51,
51,
51,
53,
53,
53,
54,
54,
55,
55,
55,
56,
58,
58,
59,
59,
60,
60,
61,
61,
62,
62,
63,
63,
63,
65,
66,
66,
67,
67,
68,
68,
69,
69,
71,
71,
74,
74,
75,
75,
77,
77,
78,
78,
79,
79,
80
},
aid2 {
32,
36,
41,
44,
46,
52,
57,
126,
57,
64,
134,
70,
135,
64,
65,
72,
136,
73,
139,
70,
77,
140,
76,
28,
36,
85,
32,
33,
88,
31,
41,
92,
37,
38,
97,
35,
46,
99,
43,
52,
103,
44,
55,
106,
48,
65,
112,
71,
132,
133,
76,
137,
138,
29,
32,
81,
30,
82,
83,
34,
38,
36,
42,
84,
39,
44,
86,
37,
45,
40,
41,
87,
49,
89,
47,
90,
91,
50,
93,
94,
57,
95,
96,
46,
51,
98,
54,
100,
58,
59,
52,
53,
101,
56,
102,
60,
61,
64,
104,
105,
62,
107,
108,
56,
109,
63,
70,
110,
111,
66,
113,
67,
114,
68,
115,
69,
116,
74,
75,
76,
117,
118,
71,
72,
119,
72,
120,
73,
121,
73,
122,
77,
123,
78,
124,
79,
125,
127,
128,
80,
129,
80,
130,
131
},
order {
double,
double,
double,
double,
double,
double,
single,
single,
double,
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 28,
above 18,
top 29,
bottom 32,
below 81,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 20,
top 42,
bottom 36,
below 84,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 19,
top 39,
bottom 44,
below 86,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 22,
top 40,
bottom 41,
below 87,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 23,
top 51,
bottom 46,
below 98,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 25,
top 53,
bottom 52,
below 101,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 24,
top 63,
bottom 70,
below 110,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 71,
above 26,
top 77,
bottom 65,
below 123,
parity counterclockwise,
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
},
conformers {
{
x {
{ 88671, 10, -4 },
{ 115991, 10, -4 },
{ 143312, 10, -4 },
{ 6135, 10, -3 },
{ 138626, 10, -4 },
{ 111305, 10, -4 },
{ 115991, 10, -4 },
{ 107331, 10, -4 },
{ 147286, 10, -4 },
{ 25369, 10, -4 },
{ 138626, 10, -4 },
{ 83985, 10, -4 },
{ 35369, 10, -4 },
{ 186613, 10, -4 },
{ 3403, 10, -3 },
{ 66664, 10, -4 },
{ 25369, 10, -4 },
{ 105991, 10, -4 },
{ 78671, 10, -4 },
{ 133312, 10, -4 },
{ 72922, 10, -4 },
{ 160632, 10, -4 },
{ 121305, 10, -4 },
{ 5135, 10, -3 },
{ 93985, 10, -4 },
{ 66664, 10, -4 },
{ 3403, 10, -3 },
{ 97331, 10, -4 },
{ 97331, 10, -4 },
{ 88671, 10, -4 },
{ 124651, 10, -4 },
{ 88671, 10, -4 },
{ 7001, 10, -3 },
{ 8764, 10, -3 },
{ 151972, 10, -4 },
{ 115991, 10, -4 },
{ 77855, 10, -4 },
{ 79593, 10, -4 },
{ 7001, 10, -3 },
{ 151972, 10, -4 },
{ 143312, 10, -4 },
{ 124651, 10, -4 },
{ 129965, 10, -4 },
{ 6135, 10, -3 },
{ 94319, 10, -4 },
{ 138626, 10, -4 },
{ 6135, 10, -3 },
{ 102645, 10, -4 },
{ 74748, 10, -4 },
{ 160632, 10, -4 },
{ 129965, 10, -4 },
{ 111305, 10, -4 },
{ 102645, 10, -4 },
{ 91212, 10, -4 },
{ 4269, 10, -3 },
{ 81427, 10, -4 },
{ 115991, 10, -4 },
{ 5269, 10, -3 },
{ 6135, 10, -3 },
{ 160632, 10, -4 },
{ 169292, 10, -4 },
{ 111305, 10, -4 },
{ 4269, 10, -3 },
{ 138626, 10, -4 },
{ 83985, 10, -4 },
{ 4403, 10, -3 },
{ 5269, 10, -3 },
{ 169292, 10, -4 },
{ 177953, 10, -4 },
{ 3403, 10, -3 },
{ 75324, 10, -4 },
{ 4403, 10, -3 },
{ 177953, 10, -4 },
{ 119965, 10, -4 },
{ 111305, 10, -4 },
{ 3403, 10, -3 },
{ 75324, 10, -4 },
{ 128626, 10, -4 },
{ 119965, 10, -4 },
{ 128626, 10, -4 },
{ 1027, 10, -2 },
{ 103437, 10, -4 },
{ 99451, 10, -4 },
{ 130021, 10, -4 },
{ 11136, 10, -3 },
{ 7538, 10, -3 },
{ 151972, 10, -4 },
{ 8404, 10, -3 },
{ 78314, 10, -4 },
{ 72131, 10, -4 },
{ 76116, 10, -4 },
{ 138681, 10, -4 },
{ 149851, 10, -4 },
{ 145866, 10, -4 },
{ 126772, 10, -4 },
{ 130757, 10, -4 },
{ 66758, 10, -4 },
{ 124596, 10, -4 },
{ 166001, 10, -4 },
{ 100385, 10, -4 },
{ 102645, 10, -4 },
{ 68682, 10, -4 },
{ 126675, 10, -4 },
{ 127845, 10, -4 },
{ 12386, 10, -3 },
{ 5672, 10, -3 },
{ 96539, 10, -4 },
{ 100524, 10, -4 },
{ 95352, 10, -4 },
{ 48059, 10, -4 },
{ 79501, 10, -4 },
{ 99354, 10, -4 },
{ 5269, 10, -3 },
{ 6672, 10, -3 },
{ 155263, 10, -4 },
{ 169292, 10, -4 },
{ 48796, 10, -4 },
{ 4481, 10, -3 },
{ 3866, 10, -3 },
{ 5269, 10, -3 },
{ 169292, 10, -4 },
{ 183322, 10, -4 },
{ 75324, 10, -4 },
{ 119965, 10, -4 },
{ 105936, 10, -4 },
{ 12136, 10, -3 },
{ 8143, 10, -3 },
{ 77445, 10, -4 },
{ 133995, 10, -4 },
{ 119965, 10, -4 },
{ 133995, 10, -4 },
{ 66664, 10, -4 },
{ 72034, 10, -4 },
{ 152655, 10, -4 },
{ 2, 10, 0 },
{ 35369, 10, -4 },
{ 2866, 10, -3 },
{ 39399, 10, -4 },
{ 186613, 10, -4 },
{ 61295, 10, -4 }
},
y {
{ 15551, 10, -4 },
{ 40551, 10, -4 },
{ 15551, 10, -4 },
{ 40551, 10, -4 },
{ -54449, 10, -4 },
{ -29449, 10, -4 },
{ 551, 10, -4 },
{ 15551, 10, -4 },
{ -29449, 10, -4 },
{ 30551, 10, -4 },
{ -14449, 10, -4 },
{ -54449, 10, -4 },
{ -4449, 10, -4 },
{ 60551, 10, -4 },
{ 15551, 10, -4 },
{ -24449, 10, -4 },
{ 40551, 10, -4 },
{ 25551, 10, -4 },
{ 30551, 10, -4 },
{ 30551, 10, -4 },
{ 4887, 10, -3 },
{ 25551, 10, -4 },
{ -44449, 10, -4 },
{ 25551, 10, -4 },
{ -39449, 10, -4 },
{ -44449, 10, -4 },
{ 55551, 10, -4 },
{ 30551, 10, -4 },
{ 40551, 10, -4 },
{ 45551, 10, -4 },
{ 25551, 10, -4 },
{ 25551, 10, -4 },
{ 25551, 10, -4 },
{ 55438, 10, -4 },
{ 30551, 10, -4 },
{ 30551, 10, -4 },
{ 57501, 10, -4 },
{ 415, 10, -2 },
{ 15551, 10, -4 },
{ 40551, 10, -4 },
{ 25551, 10, -4 },
{ 15551, 10, -4 },
{ -39449, 10, -4 },
{ 30551, 10, -4 },
{ 62881, 10, -4 },
{ -44449, 10, -4 },
{ 10551, 10, -4 },
{ -44449, 10, -4 },
{ 67006, 10, -4 },
{ 45551, 10, -4 },
{ -29449, 10, -4 },
{ -39449, 10, -4 },
{ -54449, 10, -4 },
{ 72387, 10, -4 },
{ 30551, 10, -4 },
{ 74449, 10, -4 },
{ 10551, 10, -4 },
{ 15551, 10, -4 },
{ 551, 10, -4 },
{ 55551, 10, -4 },
{ 40551, 10, -4 },
{ -59449, 10, -4 },
{ 40551, 10, -4 },
{ -24449, 10, -4 },
{ -44449, 10, -4 },
{ 10551, 10, -4 },
{ -4449, 10, -4 },
{ 60551, 10, -4 },
{ 45551, 10, -4 },
{ 25551, 10, -4 },
{ -39449, 10, -4 },
{ 551, 10, -4 },
{ 55551, 10, -4 },
{ -54449, 10, -4 },
{ -69449, 10, -4 },
{ 45551, 10, -4 },
{ -29449, 10, -4 },
{ -59449, 10, -4 },
{ -74449, 10, -4 },
{ -69449, 10, -4 },
{ 33651, 10, -4 },
{ 39475, 10, -4 },
{ 46377, 10, -4 },
{ 22451, 10, -4 },
{ 22451, 10, -4 },
{ 22451, 10, -4 },
{ 24351, 10, -4 },
{ 33651, 10, -4 },
{ 35433, 10, -4 },
{ 9725, 10, -4 },
{ 16628, 10, -4 },
{ 33651, 10, -4 },
{ 46377, 10, -4 },
{ 39475, 10, -4 },
{ 9725, 10, -4 },
{ 16628, 10, -4 },
{ 48201, 10, -4 },
{ -36349, 10, -4 },
{ 22451, 10, -4 },
{ 61603, 10, -4 },
{ -38249, 10, -4 },
{ 68284, 10, -4 },
{ -47549, 10, -4 },
{ -23623, 10, -4 },
{ -30525, 10, -4 },
{ 22451, 10, -4 },
{ -53372, 10, -4 },
{ -60275, 10, -4 },
{ 77001, 10, -4 },
{ 33651, 10, -4 },
{ 80342, 10, -4 },
{ -36349, 10, -4 },
{ 21751, 10, -4 },
{ -2549, 10, -4 },
{ 58651, 10, -4 },
{ 34351, 10, -4 },
{ 39475, 10, -4 },
{ 46377, 10, -4 },
{ 13651, 10, -4 },
{ -10649, 10, -4 },
{ 66751, 10, -4 },
{ 42451, 10, -4 },
{ -45649, 10, -4 },
{ -48249, 10, -4 },
{ -72549, 10, -4 },
{ -2549, 10, -4 },
{ -30525, 10, -4 },
{ -23623, 10, -4 },
{ -56349, 10, -4 },
{ -80649, 10, -4 },
{ -72549, 10, -4 },
{ -50649, 10, -4 },
{ -41349, 10, -4 },
{ -26349, 10, -4 },
{ 27451, 10, -4 },
{ -10649, 10, -4 },
{ 58651, 10, -4 },
{ 58651, 10, -4 },
{ 66751, 10, -4 },
{ -27549, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
21,
21,
28,
30,
30,
31,
33,
34,
34,
35,
37,
43,
45,
47,
47,
48,
49,
50,
50,
54,
55,
58,
59,
60,
61,
62,
62,
66,
67,
68,
69,
71,
74,
75,
78,
79
},
aid2 {
37,
38,
18,
34,
38,
20,
19,
37,
45,
22,
49,
23,
54,
58,
59,
25,
56,
60,
61,
56,
24,
66,
67,
68,
69,
74,
75,
72,
72,
73,
73,
26,
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 { 217, 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 18
},
{
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 16
},
{
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 30
},
{
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 '00000371F07FFE000000000000000000000000000001600000003060
C180000000005801F400001E00100800000C2CE19E063CCEF2C99200A80335F75C008280203122
2008D9A1BE6C980A76FEC2D1B394700866F611D8D807BFC9E08EA0000000000200004000000000
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)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-
2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]
-3-carboxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxy-prop
anoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]am
ino]-4-oxo-butanoic 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)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-
2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]am
ino]-3-carboxy-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-car
boxy-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-(4-hydroxypheny
l)-1-oxopropyl]amino]-4-oxobutanoic 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)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2
S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-am
ino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amin
o]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-
indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic
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)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-
2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3
-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoy
l]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]
-4-oxobutanoic 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)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)
-2-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-3-phenyl-propanoyl]ami
no]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]am
ino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]ami
no]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxidanylidene-butanoic 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)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-
2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]
-3-carboxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxy-prop
anoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]am
ino]-4-keto-butyric 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/C53H60N10O17/c54-34(26-64)46(72)57-36(18-27-6-2-1
-3-7-27)47(73)61-40(23-44(68)69)51(77)59-37(19-28-10-14-31(65)15-11-28)48(74)6
2-41(24-45(70)71)52(78)60-39(21-30-25-56-35-9-5-4-8-33(30)35)50(76)58-38(20-29
-12-16-32(66)17-13-29)49(75)63-42(53(79)80)22-43(55)67/h1-17,25,34,36-42,56,64
-66H,18-24,26,54H2,(H2,55,67)(H,57,72)(H,58,76)(H,59,77)(H,60,78)(H,61,73)(H,6
2,74)(H,63,75)(H,68,69)(H,70,71)(H,79,80)/t34-,36-,37-,38-,39-,40-,41-,42-/m0/
s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LGXOUWWDAHUALJ-IGHJTHJISA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -41, 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 "1108.41379048"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C53H60N10O17"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1109.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)CC(C(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=C(C=C2)O)C(
=O)NC(CC(=O)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)NC(CC(=O
)N)C(=O)O)NC(=O)C(CO)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC2
=CC=C(C=C2)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H]
(CC5=CC=C(C=C5)O)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@H](CO)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 { 461, 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 "1108.41379048"
}
},
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
}
}
}