PC-Compounds ::= {
{
id {
id cid 57583742
},
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
},
element {
s,
s,
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,
3,
4,
5,
6,
6,
7,
8,
9,
10,
11,
12,
13,
14,
14,
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,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
34,
34,
34,
35,
35,
35,
36,
36,
36,
39,
39,
39,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
45,
45,
46,
46,
46,
47,
47,
47,
49,
49,
50,
51,
51,
52,
52,
52,
53,
53,
53,
55,
55,
55,
56,
56,
56,
57,
58,
58,
59,
60,
60,
60,
61,
61,
62,
63,
64,
65,
65,
66,
67,
68,
68,
69,
69,
70,
71,
71,
72,
73,
73,
74,
75,
75,
76,
76,
77,
77,
78
},
aid2 {
40,
127,
45,
128,
37,
49,
33,
37,
44,
60,
38,
44,
48,
50,
54,
57,
59,
61,
137,
63,
28,
33,
39,
30,
38,
46,
32,
50,
52,
34,
48,
53,
43,
54,
118,
47,
59,
122,
51,
57,
126,
58,
63,
135,
62,
65,
64,
66,
67,
73,
70,
74,
29,
37,
79,
35,
36,
80,
31,
44,
81,
41,
42,
82,
33,
40,
83,
38,
45,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
48,
55,
102,
103,
104,
105,
106,
107,
49,
54,
108,
109,
110,
51,
56,
111,
112,
113,
114,
115,
116,
117,
119,
120,
121,
123,
124,
125,
58,
61,
129,
62,
130,
131,
132,
133,
134,
64,
67,
136,
66,
68,
69,
70,
71,
138,
72,
139,
140,
72,
141,
142,
74,
75,
76,
77,
143,
78,
144,
78,
145,
146
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
double,
double,
double,
double,
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,
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,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 28,
above 16,
top 29,
bottom 37,
below 79,
parity any,
type tetrahedral
},
tetrahedral {
center 30,
above 17,
top 31,
bottom 44,
below 81,
parity any,
type tetrahedral
},
tetrahedral {
center 32,
above 18,
top 40,
bottom 33,
below 83,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 19,
top 45,
bottom 38,
below 84,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 20,
top 48,
bottom 55,
below 102,
parity any,
type tetrahedral
},
tetrahedral {
center 47,
above 21,
top 49,
bottom 54,
below 108,
parity any,
type tetrahedral
},
tetrahedral {
center 51,
above 22,
top 50,
bottom 56,
below 111,
parity any,
type tetrahedral
},
tetrahedral {
center 58,
above 23,
top 57,
bottom 61,
below 129,
parity any,
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
},
conformers {
{
x {
{ 142583, 10, -4 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 125263, 10, -4 },
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 152583, 10, -4 },
{ 80622, 10, -4 },
{ 179904, 10, -4 },
{ 71962, 10, -4 },
{ 179904, 10, -4 },
{ 205885, 10, -4 },
{ 115263, 10, -4 },
{ 3732, 10, -3 },
{ 142583, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 169904, 10, -4 },
{ 197224, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 223205, 10, -4 },
{ 223205, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 133923, 10, -4 },
{ 125263, 10, -4 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 123923, 10, -4 },
{ 133923, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 152583, 10, -4 },
{ 161244, 10, -4 },
{ 151244, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 161244, 10, -4 },
{ 179904, 10, -4 },
{ 188564, 10, -4 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 188564, 10, -4 },
{ 54641, 10, -4 },
{ 205885, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 214545, 10, -4 },
{ 46141, 10, -4 },
{ 2822, 10, -3 },
{ 214545, 10, -4 },
{ 37161, 10, -4 },
{ 2814, 10, -3 },
{ 231865, 10, -4 },
{ 231865, 10, -4 },
{ 240805, 10, -4 },
{ 240805, 10, -4 },
{ 249865, 10, -4 },
{ 249865, 10, -4 },
{ 111972, 10, -4 },
{ 101233, 10, -4 },
{ 31951, 10, -4 },
{ 45981, 10, -4 },
{ 139292, 10, -4 },
{ 45981, 10, -4 },
{ 101042, 10, -4 },
{ 92573, 10, -4 },
{ 94842, 10, -4 },
{ 118363, 10, -4 },
{ 120632, 10, -4 },
{ 112163, 10, -4 },
{ 120823, 10, -4 },
{ 129292, 10, -4 },
{ 127023, 10, -4 },
{ 127817, 10, -4 },
{ 131803, 10, -4 },
{ 52181, 10, -4 },
{ 45981, 10, -4 },
{ 39781, 10, -4 },
{ 51541, 10, -4 },
{ 6001, 10, -3 },
{ 57741, 10, -4 },
{ 68671, 10, -4 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 2556, 10, -3 },
{ 23291, 10, -4 },
{ 3176, 10, -3 },
{ 66592, 10, -4 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 166613, 10, -4 },
{ 154344, 10, -4 },
{ 156613, 10, -4 },
{ 148144, 10, -4 },
{ 66401, 10, -4 },
{ 68671, 10, -4 },
{ 60201, 10, -4 },
{ 57932, 10, -4 },
{ 75062, 10, -4 },
{ 77331, 10, -4 },
{ 68862, 10, -4 },
{ 57932, 10, -4 },
{ 167444, 10, -4 },
{ 161244, 10, -4 },
{ 155044, 10, -4 },
{ 175273, 10, -4 },
{ 142583, 10, -4 },
{ 23291, 10, -4 },
{ 193933, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 190685, 10, -4 },
{ 19467, 10, -3 },
{ 197224, 10, -4 },
{ 45981, 10, -4 },
{ 179904, 10, -4 },
{ 51546, 10, -4 },
{ 22887, 10, -4 },
{ 209175, 10, -4 },
{ 37185, 10, -4 },
{ 22759, 10, -4 },
{ 240733, 10, -4 },
{ 240733, 10, -4 },
{ 255223, 10, -4 },
{ 255223, 10, -4 }
},
y {
{ -39654, 10, -4 },
{ 25346, 10, -4 },
{ -19654, 10, -4 },
{ -9654, 10, -4 },
{ -34654, 10, -4 },
{ 65346, 10, -4 },
{ 40346, 10, -4 },
{ 50346, 10, -4 },
{ 5346, 10, -4 },
{ -34654, 10, -4 },
{ -4654, 10, -4 },
{ -9654, 10, -4 },
{ -39654, 10, -4 },
{ -39654, 10, -4 },
{ -34654, 10, -4 },
{ -24654, 10, -4 },
{ 40346, 10, -4 },
{ -19654, 10, -4 },
{ 20346, 10, -4 },
{ -4654, 10, -4 },
{ -24654, 10, -4 },
{ -24654, 10, -4 },
{ -19654, 10, -4 },
{ -49654, 10, -4 },
{ -39654, 10, -4 },
{ -24654, 10, -4 },
{ -4654, 10, -4 },
{ -19654, 10, -4 },
{ -9654, 10, -4 },
{ 50346, 10, -4 },
{ 55346, 10, -4 },
{ -24654, 10, -4 },
{ -19654, 10, -4 },
{ 25346, 10, -4 },
{ -4654, 10, -4 },
{ -4654, 10, -4 },
{ -24654, 10, -4 },
{ 35346, 10, -4 },
{ -29654, 10, -4 },
{ -34654, 10, -4 },
{ 65346, 10, -4 },
{ 50346, 10, -4 },
{ 5346, 10, -4 },
{ 55346, 10, -4 },
{ 20346, 10, -4 },
{ 35346, 10, -4 },
{ -19654, 10, -4 },
{ 10346, 10, -4 },
{ -24654, 10, -4 },
{ -24654, 10, -4 },
{ -19654, 10, -4 },
{ -14654, 10, -4 },
{ 25346, 10, -4 },
{ -9654, 10, -4 },
{ 10346, 10, -4 },
{ -9654, 10, -4 },
{ -19654, 10, -4 },
{ -24654, 10, -4 },
{ -34654, 10, -4 },
{ 70346, 10, -4 },
{ -34654, 10, -4 },
{ -39654, 10, -4 },
{ -24654, 10, -4 },
{ -34654, 10, -4 },
{ -54654, 10, -4 },
{ -49654, 10, -4 },
{ -19654, 10, -4 },
{ -65069, 10, -4 },
{ -54722, 10, -4 },
{ -9654, 10, -4 },
{ -70346, 10, -4 },
{ -65138, 10, -4 },
{ -19654, 10, -4 },
{ -9654, 10, -4 },
{ -25, 10, -1 },
{ -4307, 10, -4 },
{ -19862, 10, -4 },
{ -9446, 10, -4 },
{ -16554, 10, -4 },
{ -12754, 10, -4 },
{ 47246, 10, -4 },
{ 49146, 10, -4 },
{ -27754, 10, -4 },
{ 19146, 10, -4 },
{ 716, 10, -4 },
{ -1554, 10, -4 },
{ -10023, 10, -4 },
{ -10023, 10, -4 },
{ -1554, 10, -4 },
{ 716, 10, -4 },
{ -35023, 10, -4 },
{ -32754, 10, -4 },
{ -24284, 10, -4 },
{ -33577, 10, -4 },
{ -4048, 10, -3 },
{ 65346, 10, -4 },
{ 71546, 10, -4 },
{ 65346, 10, -4 },
{ 44977, 10, -4 },
{ 47246, 10, -4 },
{ 55716, 10, -4 },
{ 2246, 10, -4 },
{ 15597, 10, -4 },
{ 15597, 10, -4 },
{ 40716, 10, -4 },
{ 32246, 10, -4 },
{ 29977, 10, -4 },
{ -16554, 10, -4 },
{ -29403, 10, -4 },
{ -29403, 10, -4 },
{ -16554, 10, -4 },
{ -20023, 10, -4 },
{ -11554, 10, -4 },
{ -9284, 10, -4 },
{ 19977, 10, -4 },
{ 28446, 10, -4 },
{ 30716, 10, -4 },
{ -7754, 10, -4 },
{ 4977, 10, -4 },
{ 13446, 10, -4 },
{ 15716, 10, -4 },
{ -21554, 10, -4 },
{ -9654, 10, -4 },
{ -3454, 10, -4 },
{ -9654, 10, -4 },
{ -27754, 10, -4 },
{ -45854, 10, -4 },
{ 22246, 10, -4 },
{ -27754, 10, -4 },
{ 75716, 10, -4 },
{ 73446, 10, -4 },
{ 64977, 10, -4 },
{ -4048, 10, -3 },
{ -33577, 10, -4 },
{ -13454, 10, -4 },
{ -28454, 10, -4 },
{ -45854, 10, -4 },
{ -68106, 10, -4 },
{ -5156, 10, -3 },
{ -6554, 10, -4 },
{ -76546, 10, -4 },
{ -68217, 10, -4 },
{ -312, 10, -2 },
{ 1892, 10, -4 },
{ -22982, 10, -4 },
{ -6325, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
wedge-up,
wedge-up,
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
24,
24,
25,
25,
26,
26,
27,
27,
28,
30,
32,
34,
43,
47,
51,
58,
62,
65,
65,
66,
67,
68,
69,
71,
73,
73,
74,
75,
76,
77
},
aid2 {
62,
65,
64,
66,
67,
73,
70,
74,
29,
31,
18,
19,
55,
49,
56,
61,
64,
66,
68,
69,
70,
71,
72,
72,
74,
75,
76,
77,
78,
78
}
}
}
}
}
},
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 { 213, 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 19
},
{
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 7
},
{
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
81000000000000B1FE00001E04100800000D28E5D606BEC8B3C81604A80135F75C008280243712
2008D8A1B874D80A70FEC0D1B197608866B600D8C8C71000000800000000000000200000000000
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 "methyl
2-[[(2R)-2-[2-[[3-[2-[[(2R)-2-[2-[[3-hydroxy-2-(quinoxaline-2-carbonylamino)p
ropanoyl]amino]propanoyl-methyl-amino]-3-sulfanyl-propanoyl]-methyl-amino]-3-m
ethyl-butanoyl]oxy-2-(quinoxaline-2-carbonylamino)propanoyl]amino]propanoyl-me
thyl-amino]-3-sulfanyl-propanoyl]-methyl-amino]-3-methyl-butanoate"
},
{
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 "2-[[(2R)-2-[[2-[[3-[2-[[(2R)-2-[[2-[[3-hydroxy-1-oxo-2-[[o
xo(2-quinoxalinyl)methyl]amino]propyl]amino]-1-oxopropyl]-methylamino]-3-merca
pto-1-oxopropyl]-methylamino]-3-methyl-1-oxobutoxy]-1-oxo-2-[[oxo(2-quinoxalin
yl)methyl]amino]propyl]amino]-1-oxopropyl]-methylamino]-3-mercapto-1-oxopropyl
]-methylamino]-3-methylbutanoic acid methyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
2-[[(2R)-2-[2-[[3-[2-[[(2R)-2-[2-[[3-hydroxy-2-(quinoxaline-2-c
arbonylamino)propanoyl]amino]propanoyl-methylamino]-3-sulfanylpropanoyl]-methy
lamino]-3-methylbutanoyl]oxy-2-(quinoxaline-2-carbonylamino)propanoyl]amino]pr
opanoyl-methylamino]-3-sulfanylpropanoyl]-methylamino]-3-methylbutanoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
2-[[(2R)-2-[2-[[3-[2-[[(2R)-2-[2-[[3-hydroxy-2-(quinoxaline-2-carbonylamino)p
ropanoyl]amino]propanoyl-methylamino]-3-sulfanylpropanoyl]-methylamino]-3-meth
ylbutanoyl]oxy-2-(quinoxaline-2-carbonylamino)propanoyl]amino]propanoyl-methyl
amino]-3-sulfanylpropanoyl]-methylamino]-3-methylbutanoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
3-methyl-2-[methyl-[(2R)-2-[methyl-[2-[[3-[3-methyl-2-[methyl-[(2R)-2-[methyl
-[2-[[3-oxidanyl-2-(quinoxalin-2-ylcarbonylamino)propanoyl]amino]propanoyl]ami
no]-3-sulfanyl-propanoyl]amino]butanoyl]oxy-2-(quinoxalin-2-ylcarbonylamino)pr
opanoyl]amino]propanoyl]amino]-3-sulfanyl-propanoyl]amino]butanoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[[(2R)-2-[2-[[3-[2-[[(2R)-2-[2-[[3-hydroxy-2-(quinoxalin
e-2-carbonylamino)propanoyl]amino]propanoyl-methyl-amino]-3-mercapto-propanoyl
]-methyl-amino]-3-methyl-butanoyl]oxy-2-(quinoxaline-2-carbonylamino)propanoyl
]amino]propanoyl-methyl-amino]-3-mercapto-propanoyl]-methyl-amino]-3-methyl-bu
tyric acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C51H68N12O13S2/c1-26(2)40(50(73)75-11)62(9)48(71)
38(24-77)60(7)47(70)29(6)55-45(68)37(59-43(66)35-21-53-31-17-13-15-19-33(31)57
-35)23-76-51(74)41(27(3)4)63(10)49(72)39(25-78)61(8)46(69)28(5)54-44(67)36(22-
64)58-42(65)34-20-52-30-16-12-14-18-32(30)56-34/h12-21,26-29,36-41,64,77-78H,2
2-25H2,1-11H3,(H,54,67)(H,55,68)(H,58,65)(H,59,66)/t28?,29?,36?,37?,38-,39-,40
?,41?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "KIZDXVZJZLTDAI-YKBIHFITSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
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 "1120.44702262"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C51H68N12O13S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1121.3"
},
{
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)OC)N(C)C(=O)C(CS)N(C)C(=O)C(C)NC(=O)C(COC(=O)C
(C(C)C)N(C)C(=O)C(CS)N(C)C(=O)C(C)NC(=O)C(CO)NC(=O)C1=NC2=CC=CC=C2N=C1)NC(=O)C
3=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 "CC(C)C(C(=O)OC)N(C)C(=O)[C@H](CS)N(C)C(=O)C(C)NC(=O)C(COC(
=O)C(C(C)C)N(C)C(=O)[C@H](CS)N(C)C(=O)C(C)NC(=O)C(CO)NC(=O)C1=NC2=CC=CC=C2N=C1
)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 { 324, 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 "1120.44702262"
}
},
count {
heavy-atom 78,
atom-chiral 8,
atom-chiral-def 2,
atom-chiral-undef 6,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}