PC-Compounds ::= {
{
id {
id cid 54767914
},
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
},
element {
cl,
s,
p,
f,
f,
f,
f,
f,
f,
f,
f,
f,
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,
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,
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,
2,
3,
3,
3,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
15,
16,
16,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
32,
33,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
38,
38,
39,
39,
40,
41,
41,
42,
42,
42,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
48,
48,
49,
49,
49,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
54,
54,
55,
55,
55,
56,
57,
58,
59,
59,
60,
60,
60,
61,
61,
62,
62,
63,
63,
64,
65,
65,
66,
66,
68,
68,
69,
70,
71,
71,
72,
72,
72,
73,
74,
74,
75,
75,
75,
76,
76,
76,
77,
79,
79,
79,
80,
80,
81,
83,
83,
83,
84,
84,
84,
85,
85,
85,
86,
86,
86,
87,
87,
87,
88,
88,
89,
89,
90,
91,
91,
92,
93,
95,
95,
95,
96,
96,
97,
98,
99,
100,
100,
101,
101,
101,
102,
103,
104,
104,
105,
105,
106,
107,
108,
108,
109,
109,
110,
110,
111,
111,
112,
115,
116,
116,
117,
117,
118,
118,
119
},
aid2 {
73,
81,
82,
13,
14,
41,
46,
56,
57,
113,
113,
113,
114,
114,
114,
115,
130,
47,
53,
65,
58,
67,
72,
67,
78,
83,
89,
90,
87,
182,
88,
183,
91,
185,
94,
41,
47,
125,
48,
54,
58,
59,
67,
151,
69,
70,
77,
82,
82,
84,
168,
33,
90,
92,
93,
92,
93,
94,
186,
187,
95,
97,
100,
96,
106,
98,
106,
40,
99,
103,
42,
43,
43,
44,
120,
121,
122,
45,
123,
124,
49,
126,
127,
50,
128,
129,
48,
51,
131,
52,
132,
133,
56,
57,
53,
134,
135,
55,
136,
137,
54,
138,
139,
140,
60,
141,
142,
62,
63,
59,
61,
143,
61,
144,
145,
146,
147,
64,
148,
64,
149,
150,
66,
68,
69,
71,
70,
152,
73,
77,
74,
153,
75,
76,
154,
78,
78,
155,
79,
156,
157,
80,
158,
159,
81,
80,
160,
161,
162,
163,
164,
165,
166,
167,
85,
86,
169,
170,
171,
172,
173,
174,
175,
88,
89,
176,
90,
177,
91,
178,
179,
180,
181,
184,
94,
99,
188,
189,
97,
98,
190,
102,
105,
102,
191,
103,
104,
108,
192,
107,
109,
113,
107,
193,
111,
194,
112,
195,
110,
196,
112,
114,
115,
116,
197,
117,
118,
198,
119,
199,
119,
200,
201
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
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,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 41,
above 3,
top 26,
bottom 42,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 41,
top 43,
bottom 44,
below 120,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 27,
top 51,
bottom 47,
below 131,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 16,
top 54,
bottom 51,
below 138,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 28,
top 61,
bottom 58,
below 143,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 87,
above 22,
top 88,
bottom 89,
below 176,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 88,
above 23,
top 90,
bottom 87,
below 177,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 89,
above 21,
top 87,
bottom 91,
below 178,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 90,
above 21,
top 32,
bottom 88,
below 179,
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,
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
},
conformers {
{
x {
{ 172286, 10, -4 },
{ 165304, 10, -4 },
{ 106301, 10, -4 },
{ 119885, 10, -4 },
{ 8577, 10, -3 },
{ 82702, 10, -4 },
{ 92702, 10, -4 },
{ 102702, 10, -4 },
{ 66721, 10, -4 },
{ 80382, 10, -4 },
{ 70382, 10, -4 },
{ 187282, 10, -4 },
{ 111301, 10, -4 },
{ 114961, 10, -4 },
{ 106301, 10, -4 },
{ 13194, 10, -3 },
{ 132986, 10, -4 },
{ 12994, 10, -3 },
{ 113748, 10, -4 },
{ 162182, 10, -4 },
{ 30298, 10, -4 },
{ 1133, 10, -3 },
{ 4608, 10, -4 },
{ 43031, 10, -4 },
{ 43031, 10, -4 },
{ 9764, 10, -3 },
{ 123621, 10, -4 },
{ 127171, 10, -4 },
{ 16194, 10, -3 },
{ 171885, 10, -4 },
{ 1831, 10, -2 },
{ 22208, 10, -4 },
{ 30298, 10, -4 },
{ 17208, 10, -4 },
{ 29019, 10, -4 },
{ 144664, 10, -4 },
{ 171446, 10, -4 },
{ 171446, 10, -4 },
{ 127343, 10, -4 },
{ 118683, 10, -4 },
{ 9764, 10, -3 },
{ 8898, 10, -3 },
{ 97643, 10, -4 },
{ 8032, 10, -3 },
{ 8032, 10, -3 },
{ 104564, 10, -4 },
{ 106301, 10, -4 },
{ 114961, 10, -4 },
{ 87391, 10, -4 },
{ 102829, 10, -4 },
{ 117053, 10, -4 },
{ 87391, 10, -4 },
{ 12694, 10, -3 },
{ 130991, 10, -4 },
{ 94462, 10, -4 },
{ 110488, 10, -4 },
{ 93431, 10, -4 },
{ 123621, 10, -4 },
{ 120852, 10, -4 },
{ 104121, 10, -4 },
{ 111192, 10, -4 },
{ 108752, 10, -4 },
{ 91695, 10, -4 },
{ 99356, 10, -4 },
{ 14194, 10, -3 },
{ 14694, 10, -3 },
{ 12362, 10, -3 },
{ 14694, 10, -3 },
{ 15694, 10, -3 },
{ 15694, 10, -3 },
{ 141594, 10, -4 },
{ 126388, 10, -4 },
{ 162287, 10, -4 },
{ 146732, 10, -4 },
{ 116738, 10, -4 },
{ 131863, 10, -4 },
{ 16194, 10, -3 },
{ 157148, 10, -4 },
{ 116249, 10, -4 },
{ 125597, 10, -4 },
{ 157873, 10, -4 },
{ 173965, 10, -4 },
{ 157215, 10, -4 },
{ 19119, 10, -3 },
{ 200326, 10, -4 },
{ 190145, 10, -4 },
{ 17208, 10, -4 },
{ 14118, 10, -4 },
{ 27208, 10, -4 },
{ 22208, 10, -4 },
{ 33086, 10, -4 },
{ 14118, 10, -4 },
{ 27208, 10, -4 },
{ 33086, 10, -4 },
{ 136003, 10, -4 },
{ 161984, 10, -4 },
{ 153324, 10, -4 },
{ 161984, 10, -4 },
{ 127343, 10, -4 },
{ 144664, 10, -4 },
{ 101362, 10, -4 },
{ 153324, 10, -4 },
{ 110023, 10, -4 },
{ 92702, 10, -4 },
{ 118683, 10, -4 },
{ 177282, 10, -4 },
{ 110023, 10, -4 },
{ 101362, 10, -4 },
{ 84042, 10, -4 },
{ 84042, 10, -4 },
{ 187282, 10, -4 },
{ 92702, 10, -4 },
{ 92702, 10, -4 },
{ 75382, 10, -4 },
{ 192282, 10, -4 },
{ 192282, 10, -4 },
{ 202282, 10, -4 },
{ 202282, 10, -4 },
{ 207282, 10, -4 },
{ 84729, 10, -4 },
{ 103749, 10, -4 },
{ 95522, 10, -4 },
{ 78199, 10, -4 },
{ 74214, 10, -4 },
{ 92271, 10, -4 },
{ 74331, 10, -4 },
{ 7722, 10, -3 },
{ 98738, 10, -4 },
{ 11067, 10, -3 },
{ 108201, 10, -4 },
{ 108091, 10, -4 },
{ 9338, 10, -3 },
{ 90491, 10, -4 },
{ 117062, 10, -4 },
{ 110888, 10, -4 },
{ 81402, 10, -4 },
{ 84291, 10, -4 },
{ 123566, 10, -4 },
{ 134646, 10, -4 },
{ 136356, 10, -4 },
{ 89383, 10, -4 },
{ 97082, 10, -4 },
{ 126903, 10, -4 },
{ 1092, 10, -2 },
{ 101501, 10, -4 },
{ 106114, 10, -4 },
{ 113813, 10, -4 },
{ 113501, 10, -4 },
{ 85869, 10, -4 },
{ 98279, 10, -4 },
{ 133292, 10, -4 },
{ 14384, 10, -3 },
{ 135394, 10, -4 },
{ 122224, 10, -4 },
{ 143611, 10, -4 },
{ 115747, 10, -4 },
{ 110547, 10, -4 },
{ 136262, 10, -4 },
{ 136668, 10, -4 },
{ 110122, 10, -4 },
{ 114665, 10, -4 },
{ 122801, 10, -4 },
{ 130808, 10, -4 },
{ 151808, 10, -4 },
{ 162596, 10, -4 },
{ 154136, 10, -4 },
{ 151834, 10, -4 },
{ 183748, 10, -4 },
{ 191838, 10, -4 },
{ 197804, 10, -4 },
{ 20599, 10, -3 },
{ 202847, 10, -4 },
{ 196311, 10, -4 },
{ 189497, 10, -4 },
{ 183979, 10, -4 },
{ 11085, 10, -4 },
{ 9734, 10, -4 },
{ 33332, 10, -4 },
{ 27732, 10, -4 },
{ 27514, 10, -4 },
{ 34795, 10, -4 },
{ 13852, 10, -4 },
{ 0, 10, 0 },
{ 8221, 10, -4 },
{ 46676, 10, -4 },
{ 32663, 10, -4 },
{ 22853, 10, -4 },
{ 132018, 10, -4 },
{ 139989, 10, -4 },
{ 153324, 10, -4 },
{ 139294, 10, -4 },
{ 153324, 10, -4 },
{ 118683, 10, -4 },
{ 104653, 10, -4 },
{ 106732, 10, -4 },
{ 78672, 10, -4 },
{ 92702, 10, -4 },
{ 189182, 10, -4 },
{ 205382, 10, -4 },
{ 205382, 10, -4 },
{ 213482, 10, -4 }
},
y {
{ 11882, 10, -3 },
{ 68189, 10, -4 },
{ 96927, 10, -4 },
{ 119631, 10, -4 },
{ 113616, 10, -4 },
{ 183065, 10, -4 },
{ 173065, 10, -4 },
{ 183065, 10, -4 },
{ 218065, 10, -4 },
{ 221725, 10, -4 },
{ 204404, 10, -4 },
{ 170744, 10, -4 },
{ 88267, 10, -4 },
{ 101927, 10, -4 },
{ 66927, 10, -4 },
{ 101336, 10, -4 },
{ 70433, 10, -4 },
{ 31043, 10, -4 },
{ 37194, 10, -4 },
{ 136638, 10, -4 },
{ 95889, 10, -4 },
{ 78288, 10, -4 },
{ 98979, 10, -4 },
{ 79333, 10, -4 },
{ 1342, 10, -2 },
{ 81927, 10, -4 },
{ 76927, 10, -4 },
{ 48141, 10, -4 },
{ 101336, 10, -4 },
{ 82971, 10, -4 },
{ 69122, 10, -4 },
{ 111767, 10, -4 },
{ 117645, 10, -4 },
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style {
annotation {
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aromatic,
aromatic,
aromatic,
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aromatic,
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aromatic,
aromatic,
aromatic,
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aromatic,
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aromatic,
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aromatic,
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aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
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}
}
}
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}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
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datatype double,
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source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 277, 10, 1 }
},
{
urn {
label "Count",
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datatype uint,
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},
value ival 32
},
{
urn {
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 8
},
{
urn {
label "Count",
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datatype uint,
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source "Xemistry GmbH",
release "2021.05.07"
},
value ival 19
},
{
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 '00000371F07FFDC24400000000000000000018000001E2C58B123C78
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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 "5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methy
l]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;[(1S,4R,6R,14S,18R)-18-[[8-chloro-
2-[2-(isopropylamino)thiazol-4-yl]-7-methoxy-4-quinolyl]oxy]-14-(cyclopentoxyc
arbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-
difluorophenyl)methyl]phosphinic
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 "5-[[6-[2,4-bis(trifluoromethyl)phenyl]-3-pyridazinyl]methy
l]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;[(1S,4R,6R,14S,18R)-18-[[8-chloro-
7-methoxy-2-[2-(propan-2-ylamino)-4-thiazolyl]-4-quinolinyl]oxy]-14-[[cyclopen
tyloxy(oxo)methyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4
-yl]-[(2,6-difluorophenyl)methyl]phosphinic
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 "5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methy
l]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;[(1S,4R,6R,14
S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazo
l-4-yl]quinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diaz
atricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]p
hosphinic
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 "5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methy
l]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;[(1S,4R,6R,14S,18R)-18-[8-chloro-7
-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(cyclop
entyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-y
l]-[(2,6-difluorophenyl)methyl]phosphinic
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 "[2,6-bis(fluoranyl)phenyl]methyl-[(1S,4R,6R,14S,18R)-18-[8
-chloranyl-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]ox
y-14-(cyclopentyloxycarbonylamino)-2,15-bis(oxidanylidene)-3,16-diazatricyclo[
14.3.0.04,6]nonadecan-4-yl]phosphinic
acid;5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluoro
phenyl)imidazo[4,5-c]pyridine;1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxida
nyl)oxolan-2-yl]-1,2,4-triazole-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 "5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methy
l]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine;[(1S,4R,6R,14S,18R)-18-[[8-chloro-
2-[2-(isopropylamino)thiazol-4-yl]-7-methoxy-4-quinolyl]oxy]-14-(cyclopentoxyc
arbonylamino)-2,15-diketo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]-(2,6-
difluorobenzyl)phosphinic
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/C46H56ClF2N6O8PS.C25H14F7N5.C8H12N4O5/c1-26(2)50-
44-52-36(25-65-44)35-21-39(30-18-19-38(61-3)40(47)41(30)51-35)62-29-20-37-42(5
6)54-46(64(59,60)24-31-32(48)15-11-16-33(31)49)22-27(46)12-7-5-4-6-8-17-34(43(
57)55(37)23-29)53-45(58)63-28-13-9-10-14-28;26-19-4-2-1-3-17(19)23-33-21-9-10-
37(13-22(21)34-23)12-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)11-18(16)25(30,3
1)32;9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h11,15-16,18-19,21,25-29,34
,37H,4-10,12-14,17,20,22-24H2,1-3H3,(H,50,52)(H,53,58)(H,54,56)(H,59,60);1-11,
13H,12H2;2-5,8,13-15H,1H2,(H2,9,16)/t27-,29-,34+,37+,46-;;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 "OVBJGZBMSSEAGV-QSUFHGRPSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1717.5219671"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C79H82ClF9N15O13PS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1719.1"
},
{
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)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3Cl)OC)C(=C2)OC4CC5C(=O)N
C6(CC6CCCCCCCC(C(=O)N5C4)NC(=O)OC7CCCC7)P(=O)(CC8=C(C=CC=C8F)F)O.C1=CC=C(C(=C1
)C2=NC3=CN(C=CC3=N2)CC4=NN=C(C=C4)C5=C(C=C(C=C5)C(F)(F)F)C(F)(F)F)F.C1=NC(=NN1
C2C(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)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3Cl)OC)C(=C2)O[C@@H]4C[C@
H]5C(=O)N[C@]6(C[C@H]6CCCCCCC[C@@H](C(=O)N5C4)NC(=O)OC7CCCC7)P(=O)(CC8=C(C=CC=
C8F)F)O.C1=CC=C(C(=C1)C2=NC3=CN(C=CC3=N2)CC4=NN=C(C=C4)C5=C(C=C(C=C5)C(F)(F)F)
C(F)(F)F)F.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 { 41, 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 "1717.5219671"
}
},
count {
heavy-atom 119,
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 3,
tautomers -1
}
}
}