PC-Compounds ::= {
{
id {
id cid 56962345
},
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,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
177,
178,
179,
180,
181,
182,
183,
184,
185,
186,
187,
188,
189,
190,
191,
192,
193,
194,
195,
196,
197,
198,
199,
200,
201,
202,
203,
204,
205,
206,
207,
208,
209,
210,
211,
212
},
element {
br,
br,
s,
o,
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,
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,
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,
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h,
h,
h,
h,
h,
h,
h,
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h,
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h,
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h,
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h,
h,
h,
h,
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h,
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h,
h,
h,
h,
h,
h,
h,
h,
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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,
3,
4,
4,
5,
6,
7,
7,
8,
9,
9,
10,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
19,
19,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
41,
41,
42,
42,
42,
44,
44,
44,
45,
45,
46,
46,
47,
47,
48,
49,
49,
49,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
54,
54,
54,
56,
56,
56,
57,
57,
57,
58,
58,
58,
59,
59,
60,
60,
60,
60,
61,
62,
62,
63,
64,
64,
64,
65,
65,
65,
66,
66,
67,
67,
69,
69,
69,
70,
70,
71,
71,
71,
72,
72,
73,
73,
74,
74,
75,
76,
77,
77,
78,
79,
80,
80,
81,
81,
81,
82,
82,
83,
84,
85,
85,
86,
86,
87,
87,
87,
88,
88,
88,
89,
90,
90,
90,
91,
91,
93,
93,
93,
94,
95,
95,
96,
98,
98,
99,
100,
100,
101,
101,
102,
102,
105,
105,
105,
107,
107,
107,
108,
108,
109,
109,
110,
111,
112,
112,
113,
113,
113,
114,
115,
115,
115,
116,
116,
116,
117
},
aid2 {
94,
104,
99,
103,
40,
132,
40,
43,
45,
59,
48,
68,
81,
61,
68,
97,
105,
109,
110,
106,
197,
106,
107,
201,
108,
202,
111,
112,
210,
118,
37,
43,
122,
42,
46,
48,
49,
61,
140,
50,
68,
141,
55,
62,
71,
55,
63,
75,
76,
93,
79,
84,
92,
101,
92,
102,
96,
103,
103,
111,
192,
34,
110,
114,
117,
114,
117,
118,
211,
212,
38,
39,
40,
39,
41,
119,
120,
121,
47,
123,
43,
44,
124,
45,
125,
126,
46,
127,
128,
129,
130,
131,
50,
51,
52,
55,
54,
133,
53,
134,
135,
53,
136,
137,
138,
139,
56,
57,
58,
142,
143,
144,
145,
146,
147,
148,
149,
150,
66,
72,
64,
65,
67,
151,
73,
63,
77,
80,
69,
152,
153,
70,
154,
155,
79,
85,
74,
76,
70,
156,
157,
158,
159,
160,
161,
162,
84,
163,
78,
82,
75,
83,
78,
92,
86,
164,
165,
94,
89,
166,
87,
88,
167,
83,
168,
169,
96,
95,
170,
89,
98,
90,
171,
172,
91,
173,
174,
175,
91,
176,
177,
178,
179,
180,
181,
182,
97,
97,
183,
99,
100,
184,
185,
106,
186,
104,
187,
104,
188,
189,
190,
191,
108,
109,
193,
110,
194,
112,
195,
196,
113,
198,
199,
115,
116,
200,
203,
204,
205,
206,
207,
208,
209,
118
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 37,
above 21,
top 38,
bottom 39,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 37,
top 39,
bottom 41,
below 119,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 22,
top 44,
bottom 43,
below 124,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 7,
top 46,
bottom 44,
below 127,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 24,
top 54,
bottom 48,
below 133,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 107,
above 16,
top 108,
bottom 109,
below 193,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 108,
above 17,
top 110,
bottom 107,
below 194,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 109,
above 13,
top 107,
bottom 112,
below 195,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 110,
above 13,
top 33,
bottom 108,
below 196,
parity clockwise,
type tetrahedral
},
planar {
left 98,
ltop 86,
lbottom 184,
right 100,
rtop 186,
rbottom 106,
parity opposite,
type planar
}
},
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,
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149,
150,
151,
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154,
155,
156,
157,
158,
159,
160,
161,
162,
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164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
177,
178,
179,
180,
181,
182,
183,
184,
185,
186,
187,
188,
189,
190,
191,
192,
193,
194,
195,
196,
197,
198,
199,
200,
201,
202,
203,
204,
205,
206,
207,
208,
209,
210,
211,
212
},
conformers {
{
x {
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{ 204049, 10, -4 },
{ 14421, 10, -3 },
{ 131368, 10, -4 },
{ 141549, 10, -4 },
{ 142594, 10, -4 },
{ 116062, 10, -4 },
{ 154562, 10, -4 },
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{ 122769, 10, -4 },
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{ 80761, 10, -4 },
{ 30298, 10, -4 },
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{ 8847, 10, -3 },
{ 1133, 10, -3 },
{ 4608, 10, -4 },
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{ 125369, 10, -4 },
{ 140549, 10, -4 },
{ 114109, 10, -4 },
{ 16772, 10, -3 },
{ 1045, 10, -2 },
{ 90562, 10, -4 },
{ 158212, 10, -4 },
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{ 30298, 10, -4 },
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{ 27208, 10, -4 },
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{ 151378, 10, -4 },
{ 144564, 10, -4 },
{ 150082, 10, -4 },
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{ 130092, 10, -4 },
{ 102499, 10, -4 },
{ 14009, 10, -3 },
{ 7444, 10, -3 },
{ 186712, 10, -4 },
{ 12606, 10, -3 },
{ 14009, 10, -3 },
{ 98534, 10, -4 },
{ 189115, 10, -4 },
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{ 71149, 10, -4 },
{ 27514, 10, -4 },
{ 34795, 10, -4 },
{ 172456, 10, -4 },
{ 13852, 10, -4 },
{ 0, 10, 0 },
{ 8222, 10, -4 },
{ 17584, 10, -3 },
{ 1845, 10, -2 },
{ 185872, 10, -4 },
{ 184709, 10, -4 },
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style {
annotation {
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aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
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aromatic,
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aromatic,
aromatic,
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aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
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wedge-up,
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wedge-down
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},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
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implementation "E_COMPLEXITY",
version "3.4.8.18",
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source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 292, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 25
},
{
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 10
},
{
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 25
},
{
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"
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value binary '00000371F07FFE004018000000000000000018006001E3C58B163C78
C1020000000058B1FE00001E0458080001AFBCE5DF06BFDFF7CC1608AE0337F77C0092F8AF77BA
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},
{
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,4R)-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;(E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-indole-6-
carbonyl]amino]cyclobutyl]-3-methyl-benzimidazol-5-yl]prop-2-enoic
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,4R)-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;(E)-3-[2-[1-[[[2-(5-bromo-2-pyrimidinyl)-3-cyclopentyl-1-methyl-6-indoly
l]-oxomethyl]amino]cyclobutyl]-3-methyl-5-benzimidazolyl]-2-propenoic
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,4R)-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;(E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylind
ole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic
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,4R)-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;(E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-c
arbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic
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,4R)-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;(E)-3-[2-[1-[[2-(5-bromanylpyrimidin-2-yl)-3-cyclopentyl-1-methyl-indol-
6-yl]carbonylamino]cyclobutyl]-3-methyl-benzimidazol-5-yl]prop-2-enoic
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,4R)-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;(E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-indole-6-
carbonyl]amino]cyclobutyl]-3-methyl-benzimidazol-5-yl]acrylic
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.C34H33BrN6O3.C8H12N4O5/c1-8-21-17-4
0(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(5
4-7)30(31)41;1-40-26-17-22(10-11-24(26)29(21-6-3-4-7-21)30(40)31-36-18-23(35)1
9-37-31)32(44)39-34(14-5-15-34)33-38-25-12-8-20(9-13-28(42)43)16-27(25)41(33)2
;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);8-13,16-19,21H,3-7,1
4-15H2,1-2H3,(H,39,44)(H,42,43);2-5,8,13-15H,1H2,(H2,9,16)/b;13-9+;/t21-,23-,2
7+,32-,40-;;3-,4-,5-,8-/m1.1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CFFHLOHKBIXSPS-HDMVDIKISA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1766.50498"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C82H94Br2N16O17S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1767.6"
},
{
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.CN1C2=C(C=CC(=C2)C(=
O)NC3(CCC3)C4=NC5=C(N4C)C=C(C=C5)C=CC(=O)O)C(=C1C6=NC=C(C=N6)Br)C7CCCC7.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]
4C[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
.CN1C2=C(C=CC(=C2)C(=O)NC3(CCC3)C4=NC5=C(N4C)C=C(C=C5)/C=C/C(=O)O)C(=C1C6=NC=C
(C=N6)Br)C7CCCC7.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 { 485, 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 "1764.50703"
}
},
count {
heavy-atom 118,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}