PC-Compounds ::= {
{
id {
id cid 70701322
},
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
},
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,
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,
4,
5,
6,
7,
8,
8,
9,
10,
10,
11,
12,
13,
13,
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,
32,
32,
32,
33,
33,
33,
34,
34,
34,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
43,
43,
43,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
50,
50,
51,
51,
51,
52,
53,
54,
54,
55,
57,
57,
58,
58,
59,
59,
59,
60,
60,
61,
61,
62,
63,
63,
64,
64,
65,
67,
67,
68,
68,
69,
69,
70,
70,
70
},
aid2 {
30,
31,
35,
41,
112,
42,
44,
52,
56,
128,
56,
66,
135,
65,
66,
71,
136,
72,
25,
27,
30,
29,
35,
84,
31,
36,
85,
34,
44,
97,
42,
48,
109,
43,
52,
111,
53,
55,
117,
54,
65,
122,
67,
133,
134,
72,
137,
138,
26,
31,
73,
28,
74,
75,
28,
76,
77,
78,
79,
30,
32,
80,
33,
81,
82,
37,
38,
83,
35,
39,
86,
41,
42,
87,
88,
89,
90,
91,
92,
93,
40,
94,
95,
45,
46,
96,
98,
99,
44,
47,
100,
101,
102,
103,
104,
105,
106,
49,
107,
108,
51,
56,
110,
50,
53,
55,
57,
58,
113,
114,
54,
115,
59,
116,
60,
61,
118,
63,
64,
66,
119,
120,
62,
121,
62,
123,
124,
68,
125,
69,
126,
67,
70,
127,
71,
129,
71,
130,
72,
131,
132
},
order {
double,
double,
double,
single,
single,
double,
double,
double,
single,
single,
double,
single,
single,
double,
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 25,
above 15,
top 26,
bottom 31,
below 73,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 16,
top 32,
bottom 30,
below 80,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 18,
top 39,
bottom 35,
below 86,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 17,
top 41,
bottom 42,
below 87,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 20,
top 47,
bottom 44,
below 100,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 19,
top 51,
bottom 56,
below 110,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 22,
top 59,
bottom 52,
below 116,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 23,
top 70,
bottom 65,
below 127,
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
},
conformers {
{
x {
{ 92046, 10, -4 },
{ 99282, 10, -4 },
{ 107793, 10, -4 },
{ 73301, 10, -4 },
{ 73301, 10, -4 },
{ 109873, 10, -4 },
{ 102441, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 93816, 10, -4 },
{ 92931, 10, -4 },
{ 82226, 10, -4 },
{ 2, 10, 0 },
{ 56967, 10, -4 },
{ 108988, 10, -4 },
{ 113146, 10, -4 },
{ 90622, 10, -4 },
{ 126815, 10, -4 },
{ 63301, 10, -4 },
{ 114031, 10, -4 },
{ 131342, 10, -4 },
{ 87578, 10, -4 },
{ 68557, 10, -4 },
{ 6232, 10, -3 },
{ 107942, 10, -4 },
{ 117078, 10, -4 },
{ 118769, 10, -4 },
{ 123769, 10, -4 },
{ 103635, 10, -4 },
{ 101556, 10, -4 },
{ 99282, 10, -4 },
{ 96204, 10, -4 },
{ 86693, 10, -4 },
{ 124735, 10, -4 },
{ 115225, 10, -4 },
{ 81962, 10, -4 },
{ 79262, 10, -4 },
{ 84614, 10, -4 },
{ 132167, 10, -4 },
{ 141678, 10, -4 },
{ 81962, 10, -4 },
{ 73301, 10, -4 },
{ 121462, 10, -4 },
{ 119383, 10, -4 },
{ 149109, 10, -4 },
{ 143757, 10, -4 },
{ 130973, 10, -4 },
{ 54641, 10, -4 },
{ 133052, 10, -4 },
{ 142137, 10, -4 },
{ 54641, 10, -4 },
{ 10452, 10, -3 },
{ 126394, 10, -4 },
{ 97089, 10, -4 },
{ 141074, 10, -4 },
{ 45981, 10, -4 },
{ 151279, 10, -4 },
{ 45981, 10, -4 },
{ 99168, 10, -4 },
{ 149154, 10, -4 },
{ 159359, 10, -4 },
{ 158297, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 85499, 10, -4 },
{ 91736, 10, -4 },
{ 75989, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 73909, 10, -4 },
{ 2866, 10, -3 },
{ 64399, 10, -4 },
{ 102743, 10, -4 },
{ 113978, 10, -4 },
{ 122094, 10, -4 },
{ 124433, 10, -4 },
{ 116853, 10, -4 },
{ 127918, 10, -4 },
{ 128785, 10, -4 },
{ 108243, 10, -4 },
{ 101089, 10, -4 },
{ 93293, 10, -4 },
{ 91301, 10, -4 },
{ 117753, 10, -4 },
{ 90622, 10, -4 },
{ 130632, 10, -4 },
{ 87331, 10, -4 },
{ 8341, 10, -3 },
{ 74654, 10, -4 },
{ 75113, 10, -4 },
{ 7855, 10, -3 },
{ 83325, 10, -4 },
{ 90679, 10, -4 },
{ 127281, 10, -4 },
{ 135078, 10, -4 },
{ 147574, 10, -4 },
{ 132711, 10, -4 },
{ 84082, 10, -4 },
{ 88067, 10, -4 },
{ 115566, 10, -4 },
{ 14496, 10, -3 },
{ 153716, 10, -4 },
{ 153258, 10, -4 },
{ 149821, 10, -4 },
{ 145046, 10, -4 },
{ 137692, 10, -4 },
{ 131836, 10, -4 },
{ 137169, 10, -4 },
{ 68671, 10, -4 },
{ 54641, 10, -4 },
{ 11532, 10, -3 },
{ 73301, 10, -4 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 120229, 10, -4 },
{ 958, 10, -2 },
{ 128801, 10, -4 },
{ 151938, 10, -4 },
{ 104916, 10, -4 },
{ 102453, 10, -4 },
{ 148496, 10, -4 },
{ 82971, 10, -4 },
{ 165028, 10, -4 },
{ 163306, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 70092, 10, -4 },
{ 31951, 10, -4 },
{ 23291, 10, -4 },
{ 3732, 10, -3 },
{ 74772, 10, -4 },
{ 80106, 10, -4 },
{ 62661, 10, -4 },
{ 69846, 10, -4 },
{ 89208, 10, -4 },
{ 2, 10, 0 },
{ 56423, 10, -4 },
{ 66927, 10, -4 }
},
y {
{ -28018, 10, -4 },
{ -56565, 10, -4 },
{ 4416, 10, -4 },
{ -61565, 10, -4 },
{ -31565, 10, -4 },
{ 14198, 10, -4 },
{ 20889, 10, -4 },
{ -41565, 10, -4 },
{ -56565, 10, -4 },
{ 63616, 10, -4 },
{ 17799, 10, -4 },
{ 50744, 10, -4 },
{ -11565, 10, -4 },
{ 1522, 10, -3 },
{ -3162, 10, -3 },
{ -12057, 10, -4 },
{ -41565, 10, -4 },
{ 10597, 10, -4 },
{ -46565, 10, -4 },
{ 33761, 10, -4 },
{ 55945, 10, -4 },
{ 34272, 10, -4 },
{ 28091, 10, -4 },
{ -1253, 10, -4 },
{ -41565, 10, -4 },
{ -45632, 10, -4 },
{ -2954, 10, -3 },
{ -38201, 10, -4 },
{ -15147, 10, -4 },
{ -24928, 10, -4 },
{ -46565, 10, -4 },
{ -8455, 10, -4 },
{ -11546, 10, -4 },
{ 815, 10, -4 },
{ -2275, 10, -4 },
{ -46565, 10, -4 },
{ -4854, 10, -4 },
{ -21327, 10, -4 },
{ -5876, 10, -4 },
{ -2786, 10, -4 },
{ -56565, 10, -4 },
{ -41565, 10, -4 },
{ 27069, 10, -4 },
{ 17288, 10, -4 },
{ -9477, 10, -4 },
{ 6995, 10, -4 },
{ 3016, 10, -3 },
{ -41565, 10, -4 },
{ 39941, 10, -4 },
{ 43976, 10, -4 },
{ -31565, 10, -4 },
{ 3067, 10, -3 },
{ 47323, 10, -4 },
{ 37362, 10, -4 },
{ 5392, 10, -3 },
{ -46565, 10, -4 },
{ 39925, 10, -4 },
{ -26565, 10, -4 },
{ 47143, 10, -4 },
{ 59812, 10, -4 },
{ 45817, 10, -4 },
{ 5576, 10, -3 },
{ -31565, 10, -4 },
{ -16565, 10, -4 },
{ 2449, 10, -3 },
{ 53835, 10, -4 },
{ 214, 10, -2 },
{ -26565, 10, -4 },
{ -11565, 10, -4 },
{ 11618, 10, -4 },
{ -16565, 10, -4 },
{ 8528, 10, -4 },
{ -38188, 10, -4 },
{ -51001, 10, -4 },
{ -49276, 10, -4 },
{ -27019, 10, -4 },
{ -23644, 10, -4 },
{ -42808, 10, -4 },
{ -34556, 10, -4 },
{ -19295, 10, -4 },
{ -4638, 10, -4 },
{ -2981, 10, -4 },
{ -15694, 10, -4 },
{ -16205, 10, -4 },
{ -35365, 10, -4 },
{ 2731, 10, -4 },
{ -49665, 10, -4 },
{ -247, 10, -4 },
{ -706, 10, -4 },
{ -9462, 10, -4 },
{ -20038, 10, -4 },
{ -27392, 10, -4 },
{ -22616, 10, -4 },
{ -9693, 10, -4 },
{ -1135, 10, -3 },
{ -87, 10, -3 },
{ 12512, 10, -4 },
{ -62391, 10, -4 },
{ -55488, 10, -4 },
{ 25154, 10, -4 },
{ -14085, 10, -4 },
{ -13626, 10, -4 },
{ -487, 10, -3 },
{ 5706, 10, -4 },
{ 1306, 10, -3 },
{ 8285, 10, -4 },
{ 2402, 10, -3 },
{ 29943, 10, -4 },
{ -49665, 10, -4 },
{ -47765, 10, -4 },
{ 39825, 10, -4 },
{ -67765, 10, -4 },
{ -32641, 10, -4 },
{ -25739, 10, -4 },
{ 46664, 10, -4 },
{ 31297, 10, -4 },
{ 616, 10, -2 },
{ 3376, 10, -3 },
{ 44821, 10, -4 },
{ 52401, 10, -4 },
{ 65977, 10, -4 },
{ 3842, 10, -3 },
{ 43305, 10, -4 },
{ 59413, 10, -4 },
{ -37765, 10, -4 },
{ -13465, 10, -4 },
{ 19484, 10, -4 },
{ -44665, 10, -4 },
{ -29665, 10, -4 },
{ -5365, 10, -4 },
{ 5479, 10, -4 },
{ 11402, 10, -4 },
{ 26175, 10, -4 },
{ 34156, 10, -4 },
{ 67765, 10, -4 },
{ -5365, 10, -4 },
{ -3169, 10, -4 },
{ -5402, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic
},
aid1 {
21,
21,
25,
29,
34,
36,
43,
48,
49,
49,
50,
50,
54,
55,
57,
58,
58,
60,
61,
63,
64,
67,
68,
69
},
aid2 {
53,
55,
31,
16,
18,
17,
20,
19,
50,
53,
55,
57,
22,
60,
61,
63,
64,
62,
62,
68,
69,
23,
71,
71
}
}
}
}
}
},
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 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 13
},
{
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 '00000371F07FFC00000000000000000000000000000162C000003060
0000000000005801F400001E00100800000D2CE19E063ECEF3C99200A80335F75C008280203122
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 "(3S)-4-[[(1S)-2-[[(1S)-1-[[(1S)-1-[(2S)-2-[[(1S)-2-[[(1S)-
1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbam
oyl]pyrrolidine-1-carbonyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-1-
(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-3-[[(2S)-2,4-diamino-4-oxo-butanoyl]a
mino]-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)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[[(2S)-1-[[(1S)
-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-o
xomethyl]-1-pyrrolidinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopenta
n-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2,4-diamino-1
,4-dioxobutyl]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)-4-[[(2S)-1-[[(2S)-1-[[(2S
)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)
ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-
oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl
)-1-oxopropan-2-yl]amino]-3-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-o
xobutanoic 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)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-
1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl
]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]a
mino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2,4-diamino-4-oxobuta
noyl]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)-2,4-bis(azanyl)-4-oxidanylidene-butanoyl]ami
no]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1
-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan
-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4
-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-p
ropan-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)-4-[[(1S)-2-[[(1S)-1-[[(1S)-1-[(2S)-2-[[(1S)-2-[[(1S)-
1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]py
rrolidine-1-carbonyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-in
dol-3-ylmethyl)-2-keto-ethyl]amino]-3-[[(2S)-2,4-diamino-4-keto-butanoyl]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/C48H66N10O14/c1-24(2)16-32(53-43(66)33(19-27-22-5
1-31-9-6-5-8-29(27)31)54-44(67)34(21-40(62)63)52-41(64)30(49)20-39(50)61)42(65
)55-35(17-25(3)4)47(70)58-15-7-10-38(58)46(69)57-37(23-59)45(68)56-36(48(71)72
)18-26-11-13-28(60)14-12-26/h5-6,8-9,11-14,22,24-25,30,32-38,51,59-60H,7,10,15
-21,23,49H2,1-4H3,(H2,50,61)(H,52,64)(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57
,69)(H,62,63)(H,71,72)/t30-,32-,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 "JWSDZCBFZWXALR-RRFBFTPKSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -27, 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 "1006.47599682"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C48H66N10O14"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1007.1"
},
{
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)CC(C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC2=
CC=C(C=C2)O)C(=O)O)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)N)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(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@
@H](CO)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=
O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N)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 { 395, 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 "1006.47599682"
}
},
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
}
}
}