PC-Compounds ::= {
{
id {
id cid 44582412
},
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,
141,
142,
143,
144,
145,
146,
147
},
element {
s,
s,
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,
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
6,
7,
7,
8,
9,
10,
11,
12,
13,
13,
14,
14,
15,
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,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
33,
33,
33,
34,
34,
34,
36,
36,
37,
37,
37,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
44,
44,
44,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
55,
56,
57,
57,
58,
59,
59,
60,
60,
61,
61,
62,
63,
64,
65,
66,
67,
68,
68,
69,
69,
70,
71,
72,
72,
73,
73,
74,
74,
75,
75,
76,
76,
77,
78,
78,
79
},
aid2 {
32,
36,
32,
54,
35,
38,
45,
126,
39,
50,
127,
45,
46,
50,
56,
58,
60,
136,
61,
137,
62,
63,
31,
35,
42,
29,
39,
44,
34,
38,
49,
30,
46,
52,
43,
56,
118,
51,
58,
125,
57,
62,
134,
59,
63,
135,
64,
68,
65,
69,
66,
70,
67,
71,
32,
35,
80,
36,
38,
81,
33,
45,
82,
83,
40,
41,
84,
37,
50,
85,
86,
87,
47,
48,
88,
43,
89,
90,
91,
92,
93,
94,
95,
96,
97,
53,
98,
99,
100,
101,
51,
102,
103,
104,
105,
106,
107,
108,
109,
110,
55,
111,
112,
113,
114,
115,
116,
117,
119,
120,
121,
122,
123,
124,
57,
60,
128,
59,
61,
129,
130,
131,
132,
133,
64,
65,
66,
67,
138,
139,
70,
72,
71,
73,
74,
75,
76,
140,
78,
141,
77,
142,
79,
143,
77,
144,
145,
79,
146,
147
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
double,
double,
double,
double,
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,
double,
single,
double,
single,
double,
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,
double,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 29,
above 18,
top 32,
bottom 35,
below 80,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 20,
top 36,
bottom 38,
below 81,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 17,
top 33,
bottom 45,
below 82,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 1,
top 29,
bottom 2,
below 83,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 19,
top 37,
bottom 50,
below 85,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 21,
top 53,
bottom 39,
below 98,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 22,
top 55,
bottom 46,
below 111,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 23,
top 56,
bottom 60,
below 128,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 24,
top 58,
bottom 61,
below 129,
parity clockwise,
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,
141,
142,
143,
144,
145,
146,
147
},
conformers {
{
x {
{ 141923, 10, -4 },
{ 159244, 10, -4 },
{ 141923, 10, -4 },
{ 124603, 10, -4 },
{ 105942, 10, -4 },
{ 169244, 10, -4 },
{ 150583, 10, -4 },
{ 114603, 10, -4 },
{ 115942, 10, -4 },
{ 159244, 10, -4 },
{ 196564, 10, -4 },
{ 89962, 10, -4 },
{ 196564, 10, -4 },
{ 72641, 10, -4 },
{ 222545, 10, -4 },
{ 63981, 10, -4 },
{ 131923, 10, -4 },
{ 159244, 10, -4 },
{ 141923, 10, -4 },
{ 124603, 10, -4 },
{ 186564, 10, -4 },
{ 98622, 10, -4 },
{ 213885, 10, -4 },
{ 72641, 10, -4 },
{ 239865, 10, -4 },
{ 4666, 10, -3 },
{ 239865, 10, -4 },
{ 4666, 10, -3 },
{ 150583, 10, -4 },
{ 133263, 10, -4 },
{ 123263, 10, -4 },
{ 150583, 10, -4 },
{ 123263, 10, -4 },
{ 141923, 10, -4 },
{ 141923, 10, -4 },
{ 141923, 10, -4 },
{ 133263, 10, -4 },
{ 133263, 10, -4 },
{ 169244, 10, -4 },
{ 114603, 10, -4 },
{ 131923, 10, -4 },
{ 140583, 10, -4 },
{ 177904, 10, -4 },
{ 167904, 10, -4 },
{ 114603, 10, -4 },
{ 115942, 10, -4 },
{ 133263, 10, -4 },
{ 124603, 10, -4 },
{ 150583, 10, -4 },
{ 150583, 10, -4 },
{ 107282, 10, -4 },
{ 124603, 10, -4 },
{ 177904, 10, -4 },
{ 159244, 10, -4 },
{ 107282, 10, -4 },
{ 196564, 10, -4 },
{ 205224, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 205224, 10, -4 },
{ 81301, 10, -4 },
{ 222545, 10, -4 },
{ 63981, 10, -4 },
{ 231205, 10, -4 },
{ 55321, 10, -4 },
{ 231205, 10, -4 },
{ 55321, 10, -4 },
{ 248526, 10, -4 },
{ 38, 10, -1 },
{ 248526, 10, -4 },
{ 38, 10, -1 },
{ 257465, 10, -4 },
{ 29061, 10, -4 },
{ 257465, 10, -4 },
{ 29061, 10, -4 },
{ 266526, 10, -4 },
{ 266526, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 155953, 10, -4 },
{ 127894, 10, -4 },
{ 123263, 10, -4 },
{ 145214, 10, -4 },
{ 128632, 10, -4 },
{ 147292, 10, -4 },
{ 144044, 10, -4 },
{ 148029, 10, -4 },
{ 127894, 10, -4 },
{ 117703, 10, -4 },
{ 109233, 10, -4 },
{ 111503, 10, -4 },
{ 135023, 10, -4 },
{ 137292, 10, -4 },
{ 128823, 10, -4 },
{ 137483, 10, -4 },
{ 145953, 10, -4 },
{ 143683, 10, -4 },
{ 177904, 10, -4 },
{ 171004, 10, -4 },
{ 173273, 10, -4 },
{ 164804, 10, -4 },
{ 127063, 10, -4 },
{ 133263, 10, -4 },
{ 139463, 10, -4 },
{ 127703, 10, -4 },
{ 119233, 10, -4 },
{ 121503, 10, -4 },
{ 153683, 10, -4 },
{ 155953, 10, -4 },
{ 147483, 10, -4 },
{ 107282, 10, -4 },
{ 130803, 10, -4 },
{ 124603, 10, -4 },
{ 118403, 10, -4 },
{ 184104, 10, -4 },
{ 177904, 10, -4 },
{ 171704, 10, -4 },
{ 191933, 10, -4 },
{ 153044, 10, -4 },
{ 159244, 10, -4 },
{ 165444, 10, -4 },
{ 113482, 10, -4 },
{ 107282, 10, -4 },
{ 101082, 10, -4 },
{ 98622, 10, -4 },
{ 100573, 10, -4 },
{ 155953, 10, -4 },
{ 205224, 10, -4 },
{ 75932, 10, -4 },
{ 207345, 10, -4 },
{ 21133, 10, -3 },
{ 83422, 10, -4 },
{ 87407, 10, -4 },
{ 213885, 10, -4 },
{ 72641, 10, -4 },
{ 196564, 10, -4 },
{ 72641, 10, -4 },
{ 225836, 10, -4 },
{ 6069, 10, -3 },
{ 257393, 10, -4 },
{ 29132, 10, -4 },
{ 257393, 10, -4 },
{ 29132, 10, -4 },
{ 271883, 10, -4 },
{ 271883, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ 11377, 10, -4 },
{ 11377, 10, -4 },
{ 41377, 10, -4 },
{ -18623, 10, -4 },
{ 31377, 10, -4 },
{ 16377, 10, -4 },
{ -43623, 10, -4 },
{ 16377, 10, -4 },
{ -13623, 10, -4 },
{ -28623, 10, -4 },
{ 41377, 10, -4 },
{ 11377, 10, -4 },
{ 11377, 10, -4 },
{ -18623, 10, -4 },
{ 16377, 10, -4 },
{ -13623, 10, -4 },
{ 26377, 10, -4 },
{ 31377, 10, -4 },
{ -18623, 10, -4 },
{ 1377, 10, -4 },
{ 26377, 10, -4 },
{ -3623, 10, -4 },
{ 31377, 10, -4 },
{ 1377, 10, -4 },
{ 26377, 10, -4 },
{ -3623, 10, -4 },
{ 46377, 10, -4 },
{ 16377, 10, -4 },
{ 26377, 10, -4 },
{ -3623, 10, -4 },
{ 31377, 10, -4 },
{ 16377, 10, -4 },
{ 41377, 10, -4 },
{ -28623, 10, -4 },
{ 31377, 10, -4 },
{ 1377, 10, -4 },
{ -33623, 10, -4 },
{ -13623, 10, -4 },
{ 26377, 10, -4 },
{ 46377, 10, -4 },
{ 46377, 10, -4 },
{ 21377, 10, -4 },
{ 31377, 10, -4 },
{ 36377, 10, -4 },
{ 26377, 10, -4 },
{ -3623, 10, -4 },
{ -43623, 10, -4 },
{ -28623, 10, -4 },
{ -13623, 10, -4 },
{ -33623, 10, -4 },
{ 1377, 10, -4 },
{ 11377, 10, -4 },
{ 41377, 10, -4 },
{ 1377, 10, -4 },
{ 11377, 10, -4 },
{ 31377, 10, -4 },
{ 26377, 10, -4 },
{ 1377, 10, -4 },
{ -3623, 10, -4 },
{ 16377, 10, -4 },
{ -13623, 10, -4 },
{ 26377, 10, -4 },
{ -3623, 10, -4 },
{ 31377, 10, -4 },
{ 1377, 10, -4 },
{ 41377, 10, -4 },
{ 11377, 10, -4 },
{ 31377, 10, -4 },
{ 1377, 10, -4 },
{ 41377, 10, -4 },
{ 11377, 10, -4 },
{ 2603, 10, -3 },
{ -397, 10, -3 },
{ 46723, 10, -4 },
{ 16723, 10, -4 },
{ 31168, 10, -4 },
{ 41585, 10, -4 },
{ 1169, 10, -4 },
{ 11585, 10, -4 },
{ 23277, 10, -4 },
{ -6723, 10, -4 },
{ 25177, 10, -4 },
{ 19477, 10, -4 },
{ 38277, 10, -4 },
{ -25523, 10, -4 },
{ -4449, 10, -4 },
{ 2453, 10, -4 },
{ -36723, 10, -4 },
{ 51746, 10, -4 },
{ 49477, 10, -4 },
{ 41007, 10, -4 },
{ 41007, 10, -4 },
{ 49477, 10, -4 },
{ 51746, 10, -4 },
{ 16007, 10, -4 },
{ 18277, 10, -4 },
{ 26746, 10, -4 },
{ 25177, 10, -4 },
{ 31007, 10, -4 },
{ 39477, 10, -4 },
{ 41746, 10, -4 },
{ -43623, 10, -4 },
{ -49823, 10, -4 },
{ -43623, 10, -4 },
{ -23254, 10, -4 },
{ -25523, 10, -4 },
{ -33993, 10, -4 },
{ -18993, 10, -4 },
{ -10523, 10, -4 },
{ -8254, 10, -4 },
{ -4823, 10, -4 },
{ 11377, 10, -4 },
{ 17577, 10, -4 },
{ 11377, 10, -4 },
{ 41377, 10, -4 },
{ 47577, 10, -4 },
{ 41377, 10, -4 },
{ 23277, 10, -4 },
{ 1377, 10, -4 },
{ -4823, 10, -4 },
{ 1377, 10, -4 },
{ 11377, 10, -4 },
{ 17577, 10, -4 },
{ 11377, 10, -4 },
{ -9823, 10, -4 },
{ 28277, 10, -4 },
{ -46723, 10, -4 },
{ 32577, 10, -4 },
{ -6723, 10, -4 },
{ 10551, 10, -4 },
{ 17453, 10, -4 },
{ -19449, 10, -4 },
{ -12547, 10, -4 },
{ 37577, 10, -4 },
{ 7577, 10, -4 },
{ 5177, 10, -4 },
{ -24823, 10, -4 },
{ 44477, 10, -4 },
{ 14477, 10, -4 },
{ 1983, 10, -3 },
{ -1017, 10, -3 },
{ 52923, 10, -4 },
{ 22923, 10, -4 },
{ 28048, 10, -4 },
{ 44706, 10, -4 },
{ -1952, 10, -4 },
{ 14706, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
31,
32,
34,
43,
51,
57,
59,
64,
65,
68,
68,
69,
69,
70,
71,
72,
73,
74,
75,
76,
78
},
aid2 {
64,
68,
65,
69,
66,
70,
67,
71,
18,
20,
17,
1,
19,
21,
22,
23,
24,
66,
67,
70,
72,
71,
73,
74,
75,
76,
78,
77,
79,
77,
79
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 217, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 20
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 8
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 27
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07FFC006000000000000000000000000000000000003C78
81000000000000B1FE00001E04100800000D28E5D606BEC8B3C81208A80135F75C008281243712
3008D8A1B874D80A70FEE0D1B194608866B600F8C8C71000000800000000000000200000000000
000040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-[[(2R)-3-[(1S,2R)-3-[[(1S)-1-carboxy-2-methyl-propy
l]-methyl-amino]-2-[[(2S)-2-[[(2R)-3-hydroxy-2-(quinoxaline-2-carbonylamino)pr
opanoyl]amino]propanoyl]-methyl-amino]-1-methylsulfanyl-3-oxo-propyl]sulfanyl-
2-[[(2S)-2-[[(2R)-3-hydroxy-2-(quinoxaline-2-carbonylamino)propanoyl]amino]pro
panoyl]-methyl-amino]propanoyl]-methyl-amino]-3-methyl-butanoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-[[(2R)-3-[[(1S,2R)-3-[[(1S)-1-carboxy-2-methylpropy
l]-methylamino]-2-[[(2S)-2-[[(2R)-3-hydroxy-1-oxo-2-[[oxo(2-quinoxalinyl)methy
l]amino]propyl]amino]-1-oxopropyl]-methylamino]-1-(methylthio)-3-oxopropyl]thi
o]-2-[[(2S)-2-[[(2R)-3-hydroxy-1-oxo-2-[[oxo(2-quinoxalinyl)methyl]amino]propy
l]amino]-1-oxopropyl]-methylamino]-1-oxopropyl]-methylamino]-3-methylbutanoic
acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-[[(2R)-3-[(1S,2R)-3-[[(
1S)-1-carboxy-2-methylpropyl]-methylamino]-2-[[(2S)-2-[[(2R)-3-hydroxy-2-(quinoxaline-2-carbonylamino)propanoyl]amino]propanoyl]-methyl
amino]-1-methylsulfanyl-3-oxopropyl]sulfanyl-2-[[(2S)-2-[[(2R)-3
-hydroxy-2-(quinoxaline-2-carbonylamino)propanoyl]amino]propanoyl]-methylamino
]propanoyl]-methylamino]-3-methylbutanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-[[(2R)-3-[(1S,2R)-3-[[(1S)-1-carboxy-2-methylpropyl
]-methylamino]-2-[[(2S)-2-[[(2R)-3-hydroxy-2-(quinoxaline-2-carbonylamino)prop
anoyl]amino]propanoyl]-methylamino]-1-methylsulfanyl-3-oxopropyl]sulfanyl-2-[[
(2S)-2-[[(2R)-3-hydroxy-2-(quinoxaline-2-carbonylamino)propanoyl]amino]propano
yl]-methylamino]propanoyl]-methylamino]-3-methylbutanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-3-methyl-2-[methyl-[(2R)-3-[(1S,2R)-3-[methyl-[(2S)-3
-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-2-[methyl-[(2S)-2-[[(2R)-
3-oxidanyl-2-(quinoxalin-2-ylcarbonylamino)propanoyl]amino]propanoyl]amino]-1-
methylsulfanyl-3-oxidanylidene-propyl]sulfanyl-2-[methyl-[(2S)-2-[[(2R)-3-oxid
anyl-2-(quinoxalin-2-ylcarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl
]amino]butanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-[[(2R)-3-[[(1S,2R)-3-[[(1S)-1-carboxy-2-methyl-prop
yl]-methyl-amino]-2-[[(2S)-2-[[(2R)-3-hydroxy-2-(quinoxaline-2-carbonylamino)p
ropanoyl]amino]propanoyl]-methyl-amino]-3-keto-1-(methylthio)propyl]thio]-2-[[
(2S)-2-[[(2R)-3-hydroxy-2-(quinoxaline-2-carbonylamino)propanoyl]amino]propano
yl]-methyl-amino]propanoyl]-methyl-amino]-3-methyl-butyric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C51H68N12O14S2/c1-25(2)38(49(74)75)61(8)47(72)37(
60(7)45(70)27(5)54-43(68)35(22-64)58-41(66)33-20-52-29-16-12-14-18-31(29)56-33
)24-79-51(78-11)40(48(73)62(9)39(26(3)4)50(76)77)63(10)46(71)28(6)55-44(69)36(
23-65)59-42(67)34-21-53-30-17-13-15-19-32(30)57-34/h12-21,25-28,35-40,51,64-65
H,22-24H2,1-11H3,(H,54,68)(H,55,69)(H,58,66)(H,59,67)(H,74,75)(H,76,77)/t27-,2
8-,35+,36+,37-,38-,39-,40+,51-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "IZAHRQDCJNCMKL-VLNMHYLBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 12, 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 "1136.44193724"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C51H68N12O14S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1137.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)C(C(=O)O)N(C)C(=O)C(CSC(C(C(=O)N(C)C(C(C)C)C(=O)O)N(C
)C(=O)C(C)NC(=O)C(CO)NC(=O)C1=NC2=CC=CC=C2N=C1)SC)N(C)C(=O)C(C)NC(=O)C(CO)NC(=
O)C3=NC4=CC=CC=C4N=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@@H](C(=O)N(C)[C@@H](CS[C@@H]([C@@H](C(=O)N(C)[C@@H](C(
C)C)C(=O)O)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)C1=NC2=CC=CC=C2N=C1)SC)C(=O)
N(C)[C@@H](C(C)C)C(=O)O)NC(=O)[C@@H](CO)NC(=O)C3=NC4=CC=CC=C4N=C3"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 415, 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 "1136.44193724"
}
},
count {
heavy-atom 79,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}