PC-Compounds ::= {
{
id {
id cid 46935846
},
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
},
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,
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,
5,
6,
7,
8,
9,
9,
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,
28,
28,
28,
30,
30,
31,
31,
31,
32,
32,
32,
33,
35,
37,
37,
37,
38,
38,
39,
39,
39,
40,
40,
41,
41,
41,
42,
42,
44,
44,
44,
45,
45,
46,
48,
48,
49,
49,
50,
50,
51,
51,
51,
53,
53,
53,
54,
54,
54,
55,
55,
56,
56,
57,
58,
58,
59,
59,
60,
61,
61,
62,
62,
64,
64,
65,
65,
66,
67,
67,
68,
68,
69,
69,
70,
70,
72,
73,
73,
74,
75,
75,
76,
76
},
aid2 {
29,
34,
36,
43,
52,
119,
47,
52,
57,
63,
126,
63,
71,
130,
72,
74,
76,
136,
25,
34,
81,
28,
29,
83,
33,
35,
87,
31,
43,
90,
36,
41,
95,
39,
57,
100,
47,
53,
107,
62,
72,
123,
73,
74,
129,
75,
134,
135,
26,
29,
77,
27,
78,
79,
30,
35,
32,
36,
80,
33,
38,
34,
37,
82,
40,
84,
85,
42,
86,
52,
88,
89,
45,
92,
43,
44,
91,
48,
49,
47,
51,
93,
46,
94,
50,
96,
97,
46,
98,
99,
55,
101,
56,
102,
58,
59,
103,
104,
105,
54,
63,
106,
61,
108,
109,
60,
110,
60,
111,
62,
64,
112,
65,
113,
114,
67,
68,
115,
116,
66,
117,
66,
118,
120,
69,
121,
70,
122,
71,
124,
71,
125,
73,
127,
128,
75,
76,
131,
132,
133
},
order {
double,
double,
double,
double,
single,
single,
double,
double,
double,
single,
single,
double,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 25,
above 15,
top 26,
bottom 29,
below 77,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 16,
top 32,
bottom 36,
below 80,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 18,
top 37,
bottom 34,
below 82,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 20,
top 44,
bottom 43,
below 91,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 19,
top 51,
bottom 47,
below 93,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 21,
top 54,
bottom 63,
below 106,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 75,
above 24,
top 76,
bottom 74,
below 131,
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
},
conformers {
{
x {
{ 127942, 10, -4 },
{ 155263, 10, -4 },
{ 100622, 10, -4 },
{ 150577, 10, -4 },
{ 172583, 10, -4 },
{ 73301, 10, -4 },
{ 181244, 10, -4 },
{ 123256, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 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 },
{ 133256, 10, -4 },
{ 63301, 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 },
{ 163923, 10, -4 },
{ 109282, 10, -4 },
{ 117127, 10, -4 },
{ 155263, 10, -4 },
{ 118864, 10, -4 },
{ 100622, 10, -4 },
{ 163923, 10, -4 },
{ 13359, 10, -3 },
{ 141917, 10, -4 },
{ 100622, 10, -4 },
{ 81962, 10, -4 },
{ 11402, 10, -3 },
{ 150577, 10, -4 },
{ 141917, 10, -4 },
{ 130484, 10, -4 },
{ 120698, 10, -4 },
{ 73301, 10, -4 },
{ 91962, 10, -4 },
{ 100622, 10, -4 },
{ 150577, 10, -4 },
{ 81962, 10, -4 },
{ 172583, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 83301, 10, -4 },
{ 91962, 10, -4 },
{ 123256, 10, -4 },
{ 159237, 10, -4 },
{ 150577, 10, -4 },
{ 83301, 10, -4 },
{ 45981, 10, -4 },
{ 114596, 10, -4 },
{ 45981, 10, -4 },
{ 167897, 10, -4 },
{ 159237, 10, -4 },
{ 167897, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 95936, 10, -4 },
{ 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 },
{ 163923, 10, -4 },
{ 123312, 10, -4 },
{ 115388, 10, -4 },
{ 111403, 10, -4 },
{ 117586, 10, -4 },
{ 10603, 10, -3 },
{ 161803, 10, -4 },
{ 157817, 10, -4 },
{ 177953, 10, -4 },
{ 136547, 10, -4 },
{ 139657, 10, -4 },
{ 87331, 10, -4 },
{ 107953, 10, -4 },
{ 95991, 10, -4 },
{ 139796, 10, -4 },
{ 135811, 10, -4 },
{ 134624, 10, -4 },
{ 118772, 10, -4 },
{ 138626, 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 },
{ 77932, 10, -4 },
{ 91962, 10, -4 },
{ 159237, 10, -4 },
{ 145208, 10, -4 },
{ 77932, 10, -4 },
{ 110611, 10, -4 },
{ 118581, 10, -4 },
{ 173267, 10, -4 },
{ 159237, 10, -4 },
{ 177953, 10, -4 },
{ 173267, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 111305, 10, -4 },
{ 23291, 10, -4 },
{ 3732, 10, -3 },
{ 31951, 10, -4 },
{ 91261, 10, -4 },
{ 8329, 10, -3 },
{ 83985, 10, -4 },
{ 2, 10, 0 },
{ 59955, 10, -4 },
{ 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 },
{ 55, 10, -1 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ -3, 10, 0 },
{ 3, 10, 0 },
{ 15, 10, -1 },
{ 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 },
{ -45, 10, -1 },
{ 25, 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 },
{ 3, 10, 0 },
{ 4, 10, 0 },
{ -1949, 10, -4 },
{ 25, 10, -1 },
{ 14051, 10, -4 },
{ 25, 10, -1 },
{ 4, 10, 0 },
{ -733, 10, -3 },
{ -4, 10, 0 },
{ 45, 10, -1 },
{ 25, 10, -1 },
{ -11455, 10, -4 },
{ -45, 10, -1 },
{ -3, 10, 0 },
{ -16835, 10, -4 },
{ -18898, 10, -4 },
{ 3, 10, 0 },
{ 4, 10, 0 },
{ 55, 10, -1 },
{ -25, 10, -1 },
{ 15, 10, -1 },
{ 45, 10, -1 },
{ 3, 10, 0 },
{ 4, 10, 0 },
{ 45, 10, -1 },
{ 6, 10, 0 },
{ -4, 10, 0 },
{ -3, 10, 0 },
{ -15, 10, -1 },
{ 55, 10, -1 },
{ 45, 10, -1 },
{ -45, 10, -1 },
{ 25, 10, -1 },
{ -25, 10, -1 },
{ -1, 10, 0 },
{ -15, 10, -1 },
{ 4, 10, 0 },
{ 55, 10, -1 },
{ 45, 10, -1 },
{ 6, 10, 0 },
{ 55, 10, -1 },
{ -45, 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 },
{ 238, 10, -2 },
{ 219, 10, -2 },
{ 38923, 10, -4 },
{ 45826, 10, -4 },
{ 20118, 10, -4 },
{ 735, 10, -3 },
{ 45826, 10, -4 },
{ 38923, 10, -4 },
{ 219, 10, -2 },
{ -369, 10, -2 },
{ -6052, 10, -4 },
{ 219, 10, -2 },
{ -12733, 10, -4 },
{ 331, 10, -2 },
{ -24174, 10, -4 },
{ -31077, 10, -4 },
{ -2145, 10, -3 },
{ -24791, 10, -4 },
{ -481, 10, -2 },
{ 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 },
{ 419, 10, -2 },
{ 662, 10, -2 },
{ -362, 10, -2 },
{ -119, 10, -2 },
{ 581, 10, -2 },
{ -4975, 10, -3 },
{ -4975, 10, -3 },
{ -281, 10, -2 },
{ -38, 10, -2 },
{ 581, 10, -2 },
{ -119, 10, -2 },
{ 338, 10, -2 },
{ 581, 10, -2 },
{ -369, 10, -2 },
{ 419, 10, -2 },
{ 662, 10, -2 },
{ 269, 10, -2 },
{ -3525, 10, -3 },
{ -3525, 10, -3 },
{ -481, 10, -2 },
{ 662, 10, -2 },
{ -388, 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,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down
},
aid1 {
17,
17,
25,
27,
27,
28,
30,
30,
31,
33,
38,
39,
40,
40,
41,
42,
45,
48,
49,
50,
50,
53,
55,
56,
58,
59,
61,
61,
64,
65,
67,
68,
69,
70,
75
},
aid2 {
33,
35,
15,
30,
35,
16,
33,
38,
18,
42,
45,
20,
48,
49,
19,
46,
46,
55,
56,
58,
59,
21,
60,
60,
64,
65,
67,
68,
66,
66,
69,
70,
71,
71,
24
}
}
}
}
}
},
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 { 199, 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 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 14
},
{
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 28
},
{
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
C180000000005801F400001E00100800000C2CE19E063ECEF2C99200A80335F75C008280203122
2008D9A1BE6C980A76FEC291B394700866F611D8D807BFC9E08EA0000000000200004000000000
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 "(3S)-3-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-hydroxy-propanoyl
]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-[[(1S)-2-[[(1S)-
1-benzyl-2-[[(1S)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-methyl-
2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amin
o]-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 "(3S)-3-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-hydroxy-1-oxoprop
yl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-4-[[
(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-ox
opropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopr
opan-2-yl]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 "(3S)-3-[[(2S)-2-[[2-[[2-[[(2S)-2-amin
o-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]
-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(
4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl
]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]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 "(3S)-3-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]
amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-
[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]ami
no]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]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 "(3S)-3-[[(2S)-2-[2-[2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl
]amino]ethanoylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-4-[[(2S)-1-[[(2S
)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl
]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-y
l]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]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 "(3S)-3-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-hydroxy-propanoyl
]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-[[(1S)-2-[[(1S)-
1-benzyl-2-[[(1S)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-keto-1-
methyl-ethyl]amino]-2-keto-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]a
mino]-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/C52H60N10O14/c1-29(46(69)62-42(52(75)76)22-32-16-
18-34(64)19-17-32)57-48(71)39(21-31-12-6-3-7-13-31)59-50(73)40(23-33-25-54-37-
15-9-8-14-35(33)37)60-51(74)41(24-45(67)68)61-49(72)38(20-30-10-4-2-5-11-30)58
-44(66)27-55-43(65)26-56-47(70)36(53)28-63/h2-19,25,29,36,38-42,54,63-64H,20-2
4,26-28,53H2,1H3,(H,55,65)(H,56,70)(H,57,71)(H,58,66)(H,59,73)(H,60,74)(H,61,7
2)(H,62,69)(H,67,68)(H,75,76)/t29-,36-,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 "GOKXZKISOLXBRU-PXYFEZPYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -16, 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 "1048.42904663"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C52H60N10O14"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1049.1"
},
{
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)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)CNC(=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)O)NC(=O)[C@H](CC5=
CC=CC=C5)NC(=O)CNC(=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 { 39, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1048.42904663"
}
},
count {
heavy-atom 76,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}