PC-Compounds ::= {
{
id {
id cid 66549227
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
8,
8,
9,
10,
10,
11,
11,
12,
13,
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,
29,
29,
29,
31,
31,
32,
32,
32,
33,
33,
33,
34,
35,
38,
38,
38,
39,
39,
40,
40,
41,
41,
41,
42,
42,
43,
43,
44,
44,
44,
45,
48,
48,
49,
49,
50,
50,
50,
51,
51,
51,
53,
53,
53,
54,
54,
54,
55,
55,
56,
56,
57,
57,
57,
59,
60,
60,
62,
62,
63,
63,
64,
64,
65,
66,
66,
67,
67,
69,
69,
70,
71,
71,
72,
72
},
aid2 {
30,
36,
37,
46,
47,
52,
58,
61,
120,
61,
62,
123,
68,
126,
65,
70,
72,
131,
26,
36,
77,
29,
30,
78,
34,
35,
83,
33,
46,
88,
37,
41,
89,
47,
51,
100,
44,
58,
103,
52,
111,
112,
57,
65,
115,
69,
70,
124,
71,
129,
130,
27,
30,
73,
28,
74,
75,
31,
35,
32,
37,
76,
34,
39,
40,
79,
80,
36,
38,
81,
42,
82,
52,
84,
85,
43,
86,
48,
49,
47,
50,
87,
45,
90,
45,
91,
46,
54,
92,
93,
55,
94,
56,
95,
96,
97,
98,
53,
61,
99,
60,
101,
102,
104,
105,
106,
59,
107,
59,
108,
58,
62,
109,
110,
63,
64,
113,
114,
66,
116,
67,
117,
69,
68,
118,
68,
119,
121,
122,
71,
72,
125,
127,
128
},
order {
double,
double,
double,
double,
double,
double,
double,
single,
single,
double,
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 26,
above 15,
top 27,
bottom 30,
below 73,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 16,
top 32,
bottom 37,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 18,
top 38,
bottom 36,
below 81,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 19,
top 50,
bottom 47,
below 87,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 21,
top 54,
bottom 46,
below 92,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 20,
top 53,
bottom 61,
below 99,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 23,
top 62,
bottom 58,
below 109,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 71,
above 25,
top 72,
bottom 70,
below 125,
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
},
conformers {
{
x {
{ 127942, 10, -4 },
{ 155263, 10, -4 },
{ 100622, 10, -4 },
{ 150577, 10, -4 },
{ 73301, 10, -4 },
{ 181244, 10, -4 },
{ 123256, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 123256, 10, -4 },
{ 2, 10, 0 },
{ 95936, 10, -4 },
{ 68615, 10, -4 },
{ 51295, 10, -4 },
{ 145263, 10, -4 },
{ 117942, 10, -4 },
{ 112194, 10, -4 },
{ 172583, 10, -4 },
{ 90622, 10, -4 },
{ 63301, 10, -4 },
{ 133256, 10, -4 },
{ 172583, 10, -4 },
{ 105936, 10, -4 },
{ 78615, 10, -4 },
{ 51295, 10, -4 },
{ 136603, 10, -4 },
{ 136603, 10, -4 },
{ 127942, 10, -4 },
{ 109282, 10, -4 },
{ 127942, 10, -4 },
{ 126912, 10, -4 },
{ 109282, 10, -4 },
{ 163923, 10, -4 },
{ 117127, 10, -4 },
{ 118864, 10, -4 },
{ 155263, 10, -4 },
{ 100622, 10, -4 },
{ 163923, 10, -4 },
{ 13359, 10, -3 },
{ 100622, 10, -4 },
{ 81962, 10, -4 },
{ 11402, 10, -3 },
{ 130484, 10, -4 },
{ 141917, 10, -4 },
{ 120698, 10, -4 },
{ 150577, 10, -4 },
{ 73301, 10, -4 },
{ 91962, 10, -4 },
{ 100622, 10, -4 },
{ 81962, 10, -4 },
{ 54641, 10, -4 },
{ 172583, 10, -4 },
{ 54641, 10, -4 },
{ 141917, 10, -4 },
{ 83301, 10, -4 },
{ 91962, 10, -4 },
{ 114596, 10, -4 },
{ 123256, 10, -4 },
{ 83301, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 114596, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 95936, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 87276, 10, -4 },
{ 68615, 10, -4 },
{ 59955, 10, -4 },
{ 59955, 10, -4 },
{ 141972, 10, -4 },
{ 138723, 10, -4 },
{ 142708, 10, -4 },
{ 114651, 10, -4 },
{ 150632, 10, -4 },
{ 123312, 10, -4 },
{ 115388, 10, -4 },
{ 111403, 10, -4 },
{ 163923, 10, -4 },
{ 117586, 10, -4 },
{ 10603, 10, -3 },
{ 161803, 10, -4 },
{ 157817, 10, -4 },
{ 139657, 10, -4 },
{ 87331, 10, -4 },
{ 177953, 10, -4 },
{ 95991, 10, -4 },
{ 107953, 10, -4 },
{ 134624, 10, -4 },
{ 136547, 10, -4 },
{ 118772, 10, -4 },
{ 91962, 10, -4 },
{ 105991, 10, -4 },
{ 75762, 10, -4 },
{ 81962, 10, -4 },
{ 88162, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 138626, 10, -4 },
{ 148117, 10, -4 },
{ 141917, 10, -4 },
{ 135717, 10, -4 },
{ 77932, 10, -4 },
{ 91962, 10, -4 },
{ 109227, 10, -4 },
{ 77932, 10, -4 },
{ 177953, 10, -4 },
{ 167214, 10, -4 },
{ 10849, 10, -3 },
{ 112476, 10, -4 },
{ 111305, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 3732, 10, -3 },
{ 31951, 10, -4 },
{ 91261, 10, -4 },
{ 8329, 10, -3 },
{ 123256, 10, -4 },
{ 83985, 10, -4 },
{ 54586, 10, -4 },
{ 2, 10, 0 },
{ 62076, 10, -4 },
{ 66061, 10, -4 },
{ 51295, 10, -4 },
{ 56664, 10, -4 },
{ 51295, 10, -4 }
},
y {
{ 4, 10, 0 },
{ 15, 10, -1 },
{ 15, 10, -1 },
{ -55, 10, -1 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ -3, 10, 0 },
{ 3, 10, 0 },
{ 15, 10, -1 },
{ -6, 10, 0 },
{ 6, 10, 0 },
{ -55, 10, -1 },
{ -3, 10, 0 },
{ -6, 10, 0 },
{ 3, 10, 0 },
{ 25, 10, -1 },
{ 6681, 10, -4 },
{ 25, 10, -1 },
{ 3, 10, 0 },
{ 25, 10, -1 },
{ -45, 10, -1 },
{ 55, 10, -1 },
{ -4, 10, 0 },
{ -45, 10, -1 },
{ -4, 10, 0 },
{ 25, 10, -1 },
{ 15, 10, -1 },
{ 1, 10, 0 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 113, 10, -4 },
{ 4, 10, 0 },
{ 3, 10, 0 },
{ -1949, 10, -4 },
{ 14051, 10, -4 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 4, 10, 0 },
{ -733, 10, -3 },
{ 45, 10, -1 },
{ 25, 10, -1 },
{ -11455, 10, -4 },
{ -16835, 10, -4 },
{ -4, 10, 0 },
{ -18898, 10, -4 },
{ -45, 10, -1 },
{ 3, 10, 0 },
{ 4, 10, 0 },
{ 55, 10, -1 },
{ 15, 10, -1 },
{ 3, 10, 0 },
{ 45, 10, -1 },
{ 4, 10, 0 },
{ -3, 10, 0 },
{ 45, 10, -1 },
{ 6, 10, 0 },
{ -45, 10, -1 },
{ -4, 10, 0 },
{ 55, 10, -1 },
{ 45, 10, -1 },
{ 25, 10, -1 },
{ -55, 10, -1 },
{ 4, 10, 0 },
{ 55, 10, -1 },
{ -45, 10, -1 },
{ 45, 10, -1 },
{ 6, 10, 0 },
{ 55, 10, -1 },
{ -4, 10, 0 },
{ -4, 10, 0 },
{ -45, 10, -1 },
{ -55, 10, -1 },
{ 219, 10, -2 },
{ 9174, 10, -4 },
{ 16077, 10, -4 },
{ 331, 10, -2 },
{ 331, 10, -2 },
{ 219, 10, -2 },
{ 38923, 10, -4 },
{ 45826, 10, -4 },
{ 238, 10, -2 },
{ 20118, 10, -4 },
{ 735, 10, -3 },
{ 45826, 10, -4 },
{ 38923, 10, -4 },
{ -6052, 10, -4 },
{ 219, 10, -2 },
{ 219, 10, -2 },
{ 331, 10, -2 },
{ -12733, 10, -4 },
{ -2145, 10, -3 },
{ -369, 10, -2 },
{ -24791, 10, -4 },
{ 338, 10, -2 },
{ 581, 10, -2 },
{ 15, 10, -1 },
{ 88, 10, -2 },
{ 15, 10, -1 },
{ 331, 10, -2 },
{ 219, 10, -2 },
{ 38923, 10, -4 },
{ 45826, 10, -4 },
{ -481, 10, -2 },
{ -3, 10, 0 },
{ -238, 10, -2 },
{ -3, 10, 0 },
{ 419, 10, -2 },
{ 662, 10, -2 },
{ -481, 10, -2 },
{ 581, 10, -2 },
{ 581, 10, -2 },
{ 581, 10, -2 },
{ -53923, 10, -4 },
{ -60826, 10, -4 },
{ -369, 10, -2 },
{ 338, 10, -2 },
{ 581, 10, -2 },
{ 419, 10, -2 },
{ 662, 10, -2 },
{ 269, 10, -2 },
{ -3525, 10, -3 },
{ -3525, 10, -3 },
{ -662, 10, -2 },
{ -481, 10, -2 },
{ -481, 10, -2 },
{ 662, 10, -2 },
{ -60826, 10, -4 },
{ -53923, 10, -4 },
{ -338, 10, -2 },
{ -431, 10, -2 },
{ -662, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down
},
aid1 {
17,
17,
26,
28,
28,
29,
31,
31,
33,
34,
39,
40,
40,
41,
42,
43,
44,
48,
49,
51,
55,
56,
57,
60,
60,
63,
64,
66,
67,
71
},
aid2 {
34,
35,
15,
31,
35,
16,
34,
39,
18,
42,
43,
48,
49,
19,
45,
45,
21,
55,
56,
20,
59,
59,
23,
63,
64,
66,
67,
68,
68,
25
}
}
}
}
}
},
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 { 19, 10, 2 }
},
{
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 15
},
{
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 15
},
{
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 27
},
{
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
C000000000005801F400001E00100800000C2CE19E063ECEF2C99200A80335F75C008280203122
2008D9A1BE6C980A76FEC2D1B394700866F611D8D8079DC9E08EA0000000000200004000000000
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)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-
2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]acetyl]amino]-3-hydrox
y-propanoyl]amino]propanoyl]amino]-4-oxo-butanoyl]amino]-3-(1H-indol-3-yl)prop
anoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)prop
anoic 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-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-
2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-1-oxoethyl]amino]-3
-hydroxy-1-oxopropyl]amino]-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-3-(1H-ind
ol-3-yl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxopropyl]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-[[(2S)-2-[[(2S)-2-[[(2S
)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-
2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propan
oyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phe
nylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)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-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-
2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxy
propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propano
yl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoi
c 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-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)
-2-[[(2S)-2-[2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]ethanoylamino]-3-oxi
danyl-propanoyl]amino]propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-(1H-i
ndol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-(4-hydr
oxyphenyl)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-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-
2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]acetyl]amino]-3-hydrox
y-propanoyl]amino]propanoyl]amino]-4-keto-butanoyl]amino]-3-(1H-indol-3-yl)pro
panoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)pro
pionic 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/C47H59N11O14/c1-24(53-46(70)37(23-60)54-39(63)21-
51-42(66)31(48)22-59)40(64)55-35(19-38(49)62)45(69)57-34(18-28-20-50-32-11-7-6
-10-30(28)32)44(68)56-33(16-26-8-4-3-5-9-26)43(67)52-25(2)41(65)58-36(47(71)72
)17-27-12-14-29(61)15-13-27/h3-15,20,24-25,31,33-37,50,59-61H,16-19,21-23,48H2
,1-2H3,(H2,49,62)(H,51,66)(H,52,67)(H,53,70)(H,54,63)(H,55,64)(H,56,68)(H,57,6
9)(H,58,65)(H,71,72)/t24-,25-,31-,33-,34-,35-,36-,37-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LRFDXEQAAYKPRK-PXSJHXGCSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -48, 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 "1001.42429560"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C47H59N11O14"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1002.0"
},
{
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(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(
=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(CO)NC(=O)CNC(=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 "C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CC
2=CC=CC=C2)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)NC
(=O)[C@H](CO)NC(=O)CNC(=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 { 416, 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 "1001.42429560"
}
},
count {
heavy-atom 72,
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
}
}
}