PC-Compounds ::= {
{
id {
id cid 46195698
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
6,
7,
8,
8,
9,
10,
11,
11,
12,
13,
13,
14,
14,
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,
26,
27,
27,
28,
28,
28,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
36,
36,
36,
38,
38,
38,
39,
39,
42,
42,
42,
43,
43,
43,
44,
45,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
51,
51,
53,
53,
54,
54,
54,
55,
56,
56,
57,
57,
59,
60,
60,
61,
61,
62,
62,
64,
64,
64,
65,
65,
66,
66,
68,
68,
69,
69,
71,
71,
72,
72
},
aid2 {
29,
37,
40,
41,
47,
119,
46,
52,
58,
126,
55,
58,
63,
129,
63,
67,
130,
70,
131,
70,
73,
132,
27,
37,
78,
29,
34,
89,
30,
41,
92,
36,
52,
98,
44,
45,
99,
40,
48,
102,
38,
55,
103,
46,
49,
108,
57,
122,
123,
27,
28,
74,
75,
29,
76,
31,
32,
77,
33,
40,
79,
82,
83,
84,
85,
86,
87,
35,
80,
81,
43,
46,
88,
39,
45,
37,
47,
90,
41,
42,
91,
44,
50,
51,
93,
94,
58,
95,
96,
53,
97,
100,
101,
52,
104,
105,
54,
63,
106,
56,
107,
60,
61,
59,
109,
62,
110,
111,
57,
59,
112,
64,
113,
114,
65,
115,
66,
116,
68,
69,
70,
117,
118,
67,
120,
67,
121,
71,
124,
72,
125,
73,
127,
73,
128
},
order {
double,
double,
double,
double,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
double,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
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,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 27,
above 17,
top 26,
bottom 29,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 19,
top 33,
bottom 40,
below 79,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 18,
top 43,
bottom 46,
below 88,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 20,
top 47,
bottom 37,
below 90,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 23,
top 42,
bottom 41,
below 91,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 24,
top 54,
bottom 63,
below 106,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 25,
top 64,
bottom 55,
below 113,
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
},
conformers {
{
x {
{ 14867, 10, -3 },
{ 112637, 10, -4 },
{ 63246, 10, -4 },
{ 46318, 10, -4 },
{ 121957, 10, -4 },
{ 167775, 10, -4 },
{ 95708, 10, -4 },
{ 178025, 10, -4 },
{ 39639, 10, -4 },
{ 174454, 10, -4 },
{ 16731, 10, -3 },
{ 170882, 10, -4 },
{ 81421, 10, -4 },
{ 35602, 10, -4 },
{ 2271, 10, -3 },
{ 160166, 10, -4 },
{ 125528, 10, -4 },
{ 145098, 10, -4 },
{ 62781, 10, -4 },
{ 9928, 10, -3 },
{ 46783, 10, -4 },
{ 76138, 10, -4 },
{ 52531, 10, -4 },
{ 151312, 10, -4 },
{ 26282, 10, -4 },
{ 1291, 10, -2 },
{ 132207, 10, -4 },
{ 135779, 10, -4 },
{ 141992, 10, -4 },
{ 59674, 10, -4 },
{ 132672, 10, -4 },
{ 145564, 10, -4 },
{ 49889, 10, -4 },
{ 154884, 10, -4 },
{ 46783, 10, -4 },
{ 109065, 10, -4 },
{ 115743, 10, -4 },
{ 59209, 10, -4 },
{ 3732, 10, -3 },
{ 66353, 10, -4 },
{ 56103, 10, -4 },
{ 68994, 10, -4 },
{ 161562, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 15799, 10, -3 },
{ 112171, 10, -4 },
{ 82816, 10, -4 },
{ 154418, 10, -4 },
{ 2866, 10, -3 },
{ 72101, 10, -4 },
{ 92601, 10, -4 },
{ 2866, 10, -3 },
{ 14774, 10, -3 },
{ 42746, 10, -4 },
{ 2, 10, 0 },
{ 36067, 10, -4 },
{ 171347, 10, -4 },
{ 2, 10, 0 },
{ 81886, 10, -4 },
{ 65422, 10, -4 },
{ 150847, 10, -4 },
{ 164203, 10, -4 },
{ 39174, 10, -4 },
{ 84993, 10, -4 },
{ 68529, 10, -4 },
{ 78314, 10, -4 },
{ 144168, 10, -4 },
{ 160632, 10, -4 },
{ 32496, 10, -4 },
{ 147275, 10, -4 },
{ 163738, 10, -4 },
{ 15706, 10, -3 },
{ 123631, 10, -4 },
{ 125275, 10, -4 },
{ 12614, 10, -3 },
{ 137705, 10, -4 },
{ 127454, 10, -4 },
{ 55534, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 126779, 10, -4 },
{ 130746, 10, -4 },
{ 138565, 10, -4 },
{ 146842, 10, -4 },
{ 15163, 10, -3 },
{ 144285, 10, -4 },
{ 152957, 10, -4 },
{ 140958, 10, -4 },
{ 107139, 10, -4 },
{ 61135, 10, -4 },
{ 68848, 10, -4 },
{ 692, 10, -2 },
{ 75132, 10, -4 },
{ 156298, 10, -4 },
{ 163875, 10, -4 },
{ 58819, 10, -4 },
{ 97354, 10, -4 },
{ 48709, 10, -4 },
{ 111966, 10, -4 },
{ 106033, 10, -4 },
{ 78064, 10, -4 },
{ 54457, 10, -4 },
{ 77553, 10, -4 },
{ 85129, 10, -4 },
{ 148352, 10, -4 },
{ 2866, 10, -3 },
{ 145245, 10, -4 },
{ 2866, 10, -3 },
{ 142271, 10, -4 },
{ 143914, 10, -4 },
{ 14631, 10, -4 },
{ 34141, 10, -4 },
{ 14631, 10, -4 },
{ 86027, 10, -4 },
{ 59356, 10, -4 },
{ 44643, 10, -4 },
{ 42999, 10, -4 },
{ 123883, 10, -4 },
{ 91059, 10, -4 },
{ 64388, 10, -4 },
{ 22142, 10, -4 },
{ 24356, 10, -4 },
{ 138101, 10, -4 },
{ 164772, 10, -4 },
{ 184092, 10, -4 },
{ 143134, 10, -4 },
{ 169805, 10, -4 },
{ 173377, 10, -4 },
{ 87488, 10, -4 },
{ 31461, 10, -4 },
{ 156026, 10, -4 }
},
y {
{ -4181, 10, -3 },
{ -40554, 10, -4 },
{ -24411, 10, -4 },
{ 7423, 10, -4 },
{ -12038, 10, -4 },
{ -11232, 10, -4 },
{ -8719, 10, -4 },
{ -35623, 10, -4 },
{ 14866, 10, -4 },
{ -18675, 10, -4 },
{ 15221, 10, -4 },
{ -1727, 10, -4 },
{ 59074, 10, -4 },
{ 58268, 10, -4 },
{ 467, 10, -2 },
{ 49118, 10, -4 },
{ -28986, 10, -4 },
{ -24862, 10, -4 },
{ 2042, 10, -4 },
{ -25668, 10, -4 },
{ -35125, 10, -4 },
{ -12844, 10, -4 },
{ 26434, 10, -4 },
{ -5851, 10, -4 },
{ 29752, 10, -4 },
{ -45934, 10, -4 },
{ -36429, 10, -4 },
{ -53377, 10, -4 },
{ -34367, 10, -4 },
{ -7463, 10, -4 },
{ -62883, 10, -4 },
{ -51315, 10, -4 },
{ -9525, 10, -4 },
{ -228, 10, -2 },
{ -1903, 10, -3 },
{ -23605, 10, -4 },
{ -31048, 10, -4 },
{ 18991, 10, -4 },
{ -22078, 10, -4 },
{ -14906, 10, -4 },
{ 9485, 10, -4 },
{ 21053, 10, -4 },
{ -30243, 10, -4 },
{ -32078, 10, -4 },
{ -27078, 10, -4 },
{ -13294, 10, -4 },
{ -141, 10, -2 },
{ -20287, 10, -4 },
{ 3654, 10, -4 },
{ -17078, 10, -4 },
{ 30558, 10, -4 },
{ -18224, 10, -4 },
{ -37078, 10, -4 },
{ 11097, 10, -4 },
{ 24371, 10, -4 },
{ -22078, 10, -4 },
{ 31814, 10, -4 },
{ -2818, 10, -3 },
{ -32078, 10, -4 },
{ 3262, 10, -3 },
{ 38001, 10, -4 },
{ 20602, 10, -4 },
{ 5716, 10, -4 },
{ 4132, 10, -3 },
{ 42125, 10, -4 },
{ 47506, 10, -4 },
{ 49568, 10, -4 },
{ 28045, 10, -4 },
{ 22664, 10, -4 },
{ 48763, 10, -4 },
{ 3755, 10, -3 },
{ 3217, 10, -3 },
{ 39612, 10, -4 },
{ -43014, 10, -4 },
{ -50813, 10, -4 },
{ -37708, 10, -4 },
{ -47484, 10, -4 },
{ -23093, 10, -4 },
{ -2848, 10, -4 },
{ -3328, 10, -4 },
{ -8651, 10, -4 },
{ -60956, 10, -4 },
{ -68776, 10, -4 },
{ -64809, 10, -4 },
{ -57382, 10, -4 },
{ -50037, 10, -4 },
{ -45248, 10, -4 },
{ -28693, 10, -4 },
{ -20247, 10, -4 },
{ -29498, 10, -4 },
{ 24884, 10, -4 },
{ 3321, 10, -4 },
{ 14856, 10, -4 },
{ 20179, 10, -4 },
{ -33519, 10, -4 },
{ -35995, 10, -4 },
{ -27078, 10, -4 },
{ -31561, 10, -4 },
{ -41018, 10, -4 },
{ -7904, 10, -4 },
{ -13227, 10, -4 },
{ -695, 10, -3 },
{ 32327, 10, -4 },
{ -23563, 10, -4 },
{ -26039, 10, -4 },
{ 2375, 10, -4 },
{ -10878, 10, -4 },
{ -713, 10, -3 },
{ -43278, 10, -4 },
{ 14017, 10, -4 },
{ 6218, 10, -4 },
{ -18978, 10, -4 },
{ 25921, 10, -4 },
{ -35178, 10, -4 },
{ 28006, 10, -4 },
{ 36722, 10, -4 },
{ 384, 10, -2 },
{ 46199, 10, -4 },
{ -6145, 10, -4 },
{ 43404, 10, -4 },
{ 52121, 10, -4 },
{ 34367, 10, -4 },
{ 23859, 10, -4 },
{ 26766, 10, -4 },
{ 1805, 10, -3 },
{ -34345, 10, -4 },
{ 42165, 10, -4 },
{ 33448, 10, -4 },
{ 165, 10, -2 },
{ 60352, 10, -4 },
{ 62883, 10, -4 },
{ 53732, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
21,
21,
27,
30,
34,
35,
35,
36,
38,
39,
39,
44,
49,
50,
51,
51,
53,
56,
57,
60,
61,
62,
62,
65,
66,
68,
69,
71,
72
},
aid2 {
44,
45,
17,
19,
18,
39,
45,
20,
23,
44,
50,
53,
24,
56,
60,
61,
59,
59,
25,
65,
66,
68,
69,
67,
67,
71,
72,
73,
73
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 193, 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 17
},
{
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 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 '00000371F07FFE000000000000000000000000000001600000003060
C000000000005801F400001E00100800000D2CE19E063ECEF2C99200A80335F75C008280203122
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-amino-4-[[(1S)-2-[[(1S)-2-[[2-[[(1S)-2-[[(1S)-1-[[(
1S)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-(carboxymethyl)-2-oxo
-ethyl]carbamoyl]-3-methyl-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-2
-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-[(4-hydroxyphen
yl)methyl]-2-oxo-ethyl]amino]-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-amino-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(
2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2
-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-
2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl
)-1-oxopropan-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-amino-4-[[(2S)-1-[[(2S)-1-[[2-
[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carb
oxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopent
an-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]ami
no]-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-amino-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(
2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2
-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-
2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl
)-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-azanyl-4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-[[2-
[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylide
ne-propan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-met
hyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]
amino]-2-oxidanylidene-ethyl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2
-yl]amino]-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-amino-4-[[(1S)-2-[[(1S)-2-[[2-[[(1S)-2-[[(1S)-1-[[(
1S)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-(carboxymethyl)-2-ket
o-ethyl]carbamoyl]-3-methyl-butyl]amino]-2-keto-1-methylol-ethyl]amino]-2-keto
-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-1-(4-hydroxybenzyl)-
2-keto-ethyl]amino]-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/C48H59N9O16/c1-24(2)15-33(44(68)56-36(20-41(64)65
)46(70)57-37(48(72)73)17-26-9-13-29(60)14-10-26)54-47(71)38(23-58)52-39(61)22-
51-43(67)35(18-27-21-50-32-6-4-3-5-30(27)32)55-45(69)34(16-25-7-11-28(59)12-8-
25)53-42(66)31(49)19-40(62)63/h3-14,21,24,31,33-38,50,58-60H,15-20,22-23,49H2,
1-2H3,(H,51,67)(H,52,61)(H,53,66)(H,54,71)(H,55,69)(H,56,68)(H,57,70)(H,62,63)
(H,64,65)(H,72,73)/t31-,33-,34-,35-,36-,37-,38-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JXUUCFCMLWNIML-FCNDXCBGSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -26, 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 "1017.40797683"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C48H59N9O16"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1018.0"
},
{
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)CC(C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(
=O)C(CO)NC(=O)CNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC(=
O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=
C1)O)C(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](C
C4=CC=C(C=C4)O)NC(=O)[C@H](CC(=O)O)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 { 418, 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 "1017.40797683"
}
},
count {
heavy-atom 73,
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
}
}
}