PC-Compounds ::= {
{
id {
id cid 46178274
},
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
},
element {
br,
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
6,
6,
7,
8,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
31,
31,
32,
32,
32,
34,
34,
34,
35,
35,
36,
36,
37,
37,
38,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
46,
46,
47,
47,
47,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
53,
54,
55,
55,
56,
57,
57,
57,
58,
58,
59,
59,
60,
61,
61,
62,
64,
64,
65,
66,
68,
69,
69,
69,
71,
72,
72,
72,
73,
73,
73,
74,
74,
74
},
aid2 {
56,
65,
67,
30,
88,
30,
33,
35,
44,
38,
45,
47,
45,
59,
60,
57,
119,
58,
120,
63,
69,
64,
122,
70,
71,
27,
33,
78,
32,
36,
38,
39,
45,
90,
53,
54,
23,
60,
66,
62,
67,
68,
66,
68,
67,
71,
126,
70,
128,
129,
28,
29,
30,
29,
31,
75,
76,
77,
37,
79,
33,
34,
80,
35,
81,
82,
36,
83,
84,
85,
86,
87,
39,
40,
89,
41,
42,
43,
91,
92,
93,
94,
95,
96,
97,
98,
99,
46,
48,
53,
55,
49,
50,
100,
54,
101,
51,
102,
103,
52,
104,
105,
52,
106,
107,
108,
109,
56,
62,
61,
110,
63,
58,
59,
111,
60,
112,
64,
113,
114,
63,
115,
65,
116,
117,
118,
121,
70,
123,
124,
125,
72,
73,
74,
127,
130,
131,
132,
133,
134,
135
},
order {
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
double,
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 27,
above 17,
top 28,
bottom 29,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 27,
top 29,
bottom 31,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 18,
top 34,
bottom 33,
below 80,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 6,
top 34,
bottom 36,
below 83,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 19,
top 40,
bottom 38,
below 89,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 11,
top 58,
bottom 59,
below 111,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 12,
top 60,
bottom 57,
below 112,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 10,
top 57,
bottom 64,
below 113,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 10,
top 21,
bottom 58,
below 114,
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
},
conformers {
{
x {
{ 31878, 10, -4 },
{ 77509, 10, -4 },
{ 64668, 10, -4 },
{ 74849, 10, -4 },
{ 75894, 10, -4 },
{ 49362, 10, -4 },
{ 87862, 10, -4 },
{ 111201, 10, -4 },
{ 118245, 10, -4 },
{ 77859, 10, -4 },
{ 58891, 10, -4 },
{ 52168, 10, -4 },
{ 14061, 10, -4 },
{ 90592, 10, -4 },
{ 90592, 10, -4 },
{ 94265, 10, -4 },
{ 58668, 10, -4 },
{ 73849, 10, -4 },
{ 10102, 10, -3 },
{ 49362, 10, -4 },
{ 69769, 10, -4 },
{ 75818, 10, -4 },
{ 77859, 10, -4 },
{ 64769, 10, -4 },
{ 92454, 10, -4 },
{ 7658, 10, -3 },
{ 57623, 10, -4 },
{ 47678, 10, -4 },
{ 51745, 10, -4 },
{ 65713, 10, -4 },
{ 39588, 10, -4 },
{ 68849, 10, -4 },
{ 67804, 10, -4 },
{ 59068, 10, -4 },
{ 58022, 10, -4 },
{ 67158, 10, -4 },
{ 30452, 10, -4 },
{ 83794, 10, -4 },
{ 9293, 10, -3 },
{ 93975, 10, -4 },
{ 9502, 10, -3 },
{ 10392, 10, -3 },
{ 8403, 10, -3 },
{ 49362, 10, -4 },
{ 110155, 10, -4 },
{ 40702, 10, -4 },
{ 120336, 10, -4 },
{ 58022, 10, -4 },
{ 122415, 10, -4 },
{ 128996, 10, -4 },
{ 13236, 10, -3 },
{ 136428, 10, -4 },
{ 40702, 10, -4 },
{ 58022, 10, -4 },
{ 31762, 10, -4 },
{ 31762, 10, -4 },
{ 64769, 10, -4 },
{ 61679, 10, -4 },
{ 74769, 10, -4 },
{ 69769, 10, -4 },
{ 22702, 10, -4 },
{ 66682, 10, -4 },
{ 22702, 10, -4 },
{ 80647, 10, -4 },
{ 67728, 10, -4 },
{ 61679, 10, -4 },
{ 82509, 10, -4 },
{ 74769, 10, -4 },
{ 5381, 10, -4 },
{ 80647, 10, -4 },
{ 98332, 10, -4 },
{ 108278, 10, -4 },
{ 114155, 10, -4 },
{ 112345, 10, -4 },
{ 499, 10, -2 },
{ 56052, 10, -4 },
{ 46605, 10, -4 },
{ 53652, 10, -4 },
{ 40236, 10, -4 },
{ 74746, 10, -4 },
{ 5842, 10, -3 },
{ 52867, 10, -4 },
{ 52822, 10, -4 },
{ 64058, 10, -4 },
{ 72174, 10, -4 },
{ 29804, 10, -4 },
{ 25436, 10, -4 },
{ 69684, 10, -4 },
{ 92282, 10, -4 },
{ 100372, 10, -4 },
{ 101186, 10, -4 },
{ 95668, 10, -4 },
{ 88854, 10, -4 },
{ 103272, 10, -4 },
{ 110086, 10, -4 },
{ 104568, 10, -4 },
{ 84678, 10, -4 },
{ 77864, 10, -4 },
{ 83382, 10, -4 },
{ 120012, 10, -4 },
{ 63392, 10, -4 },
{ 122415, 10, -4 },
{ 116249, 10, -4 },
{ 125352, 10, -4 },
{ 133604, 10, -4 },
{ 138257, 10, -4 },
{ 131071, 10, -4 },
{ 140072, 10, -4 },
{ 141797, 10, -4 },
{ 31834, 10, -4 },
{ 58645, 10, -4 },
{ 60709, 10, -4 },
{ 80893, 10, -4 },
{ 64245, 10, -4 },
{ 17344, 10, -4 },
{ 75074, 10, -4 },
{ 82356, 10, -4 },
{ 6312, 10, -3 },
{ 61413, 10, -4 },
{ 47561, 10, -4 },
{ 55782, 10, -4 },
{ 94236, 10, -4 },
{ 8461, 10, -4 },
{ 0, 10, 0 },
{ 2302, 10, -4 },
{ 94976, 10, -4 },
{ 105756, 10, -4 },
{ 80224, 10, -4 },
{ 70413, 10, -4 },
{ 109139, 10, -4 },
{ 1178, 10, -2 },
{ 119171, 10, -4 },
{ 118009, 10, -4 },
{ 114867, 10, -4 },
{ 106681, 10, -4 }
},
y {
{ 12124, 10, -4 },
{ 10445, 10, -4 },
{ 109275, 10, -4 },
{ 95262, 10, -4 },
{ 85317, 10, -4 },
{ 5247, 10, -3 },
{ 50653, 10, -4 },
{ 71991, 10, -4 },
{ 56168, 10, -4 },
{ 156532, 10, -4 },
{ 138931, 10, -4 },
{ 159622, 10, -4 },
{ 22228, 10, -4 },
{ 139976, 10, -4 },
{ 194843, 10, -4 },
{ 2925, 10, -4 },
{ 83507, 10, -4 },
{ 60834, 10, -4 },
{ 57978, 10, -4 },
{ 2247, 10, -3 },
{ 17241, 10, -3 },
{ 26537, 10, -4 },
{ 178288, 10, -4 },
{ 187798, 10, -4 },
{ 20151, 10, -4 },
{ 205024, 10, -4 },
{ 93452, 10, -4 },
{ 92407, 10, -4 },
{ 101542, 10, -4 },
{ 9933, 10, -3 },
{ 86529, 10, -4 },
{ 69494, 10, -4 },
{ 79439, 10, -4 },
{ 67415, 10, -4 },
{ 5747, 10, -3 },
{ 53402, 10, -4 },
{ 90596, 10, -4 },
{ 59789, 10, -4 },
{ 63856, 10, -4 },
{ 73801, 10, -4 },
{ 83746, 10, -4 },
{ 72756, 10, -4 },
{ 74846, 10, -4 },
{ 4247, 10, -3 },
{ 62045, 10, -4 },
{ 3747, 10, -3 },
{ 76058, 10, -4 },
{ 3747, 10, -3 },
{ 8584, 10, -3 },
{ 71058, 10, -4 },
{ 86885, 10, -4 },
{ 77749, 10, -4 },
{ 2747, 10, -3 },
{ 2747, 10, -3 },
{ 42816, 10, -4 },
{ 22123, 10, -4 },
{ 147021, 10, -4 },
{ 156532, 10, -4 },
{ 147021, 10, -4 },
{ 16241, 10, -3 },
{ 37678, 10, -4 },
{ 2247, 10, -3 },
{ 27262, 10, -4 },
{ 138931, 10, -4 },
{ 12524, 10, -4 },
{ 178288, 10, -4 },
{ 19106, 10, -4 },
{ 187798, 10, -4 },
{ 27195, 10, -4 },
{ 195888, 10, -4 },
{ 12061, 10, -4 },
{ 13106, 10, -4 },
{ 5016, 10, -4 },
{ 22242, 10, -4 },
{ 86618, 10, -4 },
{ 106002, 10, -4 },
{ 105009, 10, -4 },
{ 79862, 10, -4 },
{ 80363, 10, -4 },
{ 7141, 10, -3 },
{ 73581, 10, -4 },
{ 67415, 10, -4 },
{ 60846, 10, -4 },
{ 48033, 10, -4 },
{ 49758, 10, -4 },
{ 96762, 10, -4 },
{ 86952, 10, -4 },
{ 112919, 10, -4 },
{ 5769, 10, -3 },
{ 51812, 10, -4 },
{ 83098, 10, -4 },
{ 89912, 10, -4 },
{ 84394, 10, -4 },
{ 6659, 10, -3 },
{ 72108, 10, -4 },
{ 78922, 10, -4 },
{ 81012, 10, -4 },
{ 75494, 10, -4 },
{ 6868, 10, -3 },
{ 69866, 10, -4 },
{ 4057, 10, -3 },
{ 9204, 10, -3 },
{ 86488, 10, -4 },
{ 66042, 10, -4 },
{ 66909, 10, -4 },
{ 88801, 10, -4 },
{ 92949, 10, -4 },
{ 72733, 10, -4 },
{ 80849, 10, -4 },
{ 49016, 10, -4 },
{ 147991, 10, -4 },
{ 162655, 10, -4 },
{ 147991, 10, -4 },
{ 165224, 10, -4 },
{ 40799, 10, -4 },
{ 136213, 10, -4 },
{ 132971, 10, -4 },
{ 8376, 10, -4 },
{ 133267, 10, -4 },
{ 155473, 10, -4 },
{ 176372, 10, -4 },
{ 13496, 10, -3 },
{ 32576, 10, -4 },
{ 30274, 10, -4 },
{ 21814, 10, -4 },
{ 25815, 10, -4 },
{ 7442, 10, -4 },
{ 21004, 10, -3 },
{ 205672, 10, -4 },
{ 1372, 10, -4 },
{ 0, 10, 0 },
{ 866, 10, -3 },
{ 1972, 10, -3 },
{ 27906, 10, -4 },
{ 24763, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic
},
aid1 {
2,
2,
20,
20,
21,
21,
22,
22,
23,
24,
24,
27,
28,
32,
35,
39,
44,
44,
46,
46,
48,
53,
55,
56,
57,
58,
59,
60,
61,
62
},
aid2 {
65,
67,
53,
54,
23,
66,
62,
67,
68,
66,
68,
17,
31,
33,
6,
19,
46,
48,
53,
55,
54,
56,
61,
63,
11,
12,
64,
21,
63,
65
}
}
}
}
}
},
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 { 183, 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 19
},
{
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 8
},
{
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 18
},
{
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 '00000371F07FFC004010000000000000000018000001E2C589103C40
00000000000000B1FE00001E0458080001AFBCE5DF06B7DFF7C81608AE0327F37C0092F8AB73AA
BD1DD8B5BE6CB98F7EF2E4B9BB9F7828EFDF1BDBEA37FAF1EF0F20000012000204084000002400
040810000000000000'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 "(1R,2S)-1-[[(2S,4S)-4-[[8-bromo-7-methoxy-2-[2-(2-methylpr
opanoylamino)thiazol-4-yl]-4-quinolyl]oxy]-1-[(2S)-2-(cyclopentoxycarbonylamin
o)-3,3-dimethyl-butanoyl]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecar
boxylic
acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,
2,4-triazole-3-carboxamide"
},
{
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 "(1R,2S)-1-[[[(2S,4S)-4-[[8-bromo-7-methoxy-2-[2-[(2-methyl
-1-oxopropyl)amino]-4-thiazolyl]-4-quinolinyl]oxy]-1-[(2S)-2-[[cyclopentyloxy(
oxo)methyl]amino]-3,3-dimethyl-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-2-
ethenyl-1-cyclopropanecarboxylic
acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triaz
ole-3-carboxamide"
},
{
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 "(1R,2S)-1-[[(2S,4S)-4-[8-bromo
-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-
[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-
2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic
acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymet
hyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide"
},
{
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 "(1R,2S)-1-[[(2S,4S)-4-[8-bromo-7-methoxy-2-[2-(2-methylpro
panoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbo
nylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopro
pane-1-carboxylic
acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triaz
ole-3-carboxamide"
},
{
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 "(1R,2S)-1-[[(2S,4S)-4-[8-bromanyl-7-methoxy-2-[2-(2-methyl
propanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxyca
rbonylamino)-3,3-dimethyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-2-ethenyl-cy
clopropane-1-carboxylic
acid;1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,2,4-t
riazole-3-carboxamide"
},
{
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 "(1R,2S)-1-[[(2S,4S)-4-[[8-bromo-2-[2-(isobutyrylamino)thia
zol-4-yl]-7-methoxy-4-quinolyl]oxy]-1-[(2S)-2-(cyclopentoxycarbonylamino)-3,3-
dimethyl-butanoyl]prolyl]amino]-2-vinyl-cyclopropanecarboxylic
acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-1,2,4-tr
iazole-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C40H49BrN6O9S.C8H12N4O5/c1-8-21-17-40(21,36(51)52
)46-34(49)27-15-23(18-47(27)35(50)32(39(4,5)6)44-38(53)56-22-11-9-10-12-22)55-
29-16-25(26-19-57-37(43-26)45-33(48)20(2)3)42-31-24(29)13-14-28(54-7)30(31)41;
9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h8,13-14,16,19-23,27,32H,1,9-12,
15,17-18H2,2-7H3,(H,44,53)(H,46,49)(H,51,52)(H,43,45,48);2-5,8,13-15H,1H2,(H2,
9,16)/t21-,23+,27+,32-,40-;3-,4-,5-,8-/m11/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CMIBCMGMMAFLGM-QMPFHCJFSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1112.32728"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C48H61BrN10O14S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1114.0"
},
{
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)C(=O)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3Br)OC)C(=C2)OC4CC(N
(C4)C(=O)C(C(C)(C)C)NC(=O)OC5CCCC5)C(=O)NC6(CC6C=C)C(=O)O.C1=NC(=NN1C2C(C(C(O2
)CO)O)O)C(=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(=O)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3Br)OC)C(=C2)O[C@H]4
C[C@H](N(C4)C(=O)[C@H](C(C)(C)C)NC(=O)OC5CCCC5)C(=O)N[C@@]6(C[C@H]6C=C)C(=O)O.
C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=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 { 37, 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 "1112.32728"
}
},
count {
heavy-atom 74,
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 2,
tautomers -1
}
}
}