PC-Compounds ::= {
{
id {
id cid 16045194
},
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
},
element {
s,
s,
f,
f,
f,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
2,
3,
4,
5,
6,
6,
7,
8,
8,
9,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
35,
35,
35,
36,
36,
37,
37,
37,
38,
38,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
44,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
50,
50,
51,
51,
51,
52,
53,
54,
55,
55,
55,
56,
56,
57,
57,
59,
59,
60,
62,
63,
64,
64,
65,
66,
66,
66,
67,
67,
67,
69,
69,
70,
70,
71,
71,
72,
73,
73,
74,
75,
75,
76
},
aid2 {
33,
108,
10,
11,
38,
44,
61,
61,
61,
25,
31,
34,
39,
46,
39,
58,
23,
28,
83,
29,
99,
100,
34,
35,
101,
49,
56,
62,
50,
58,
125,
62,
63,
57,
68,
131,
68,
69,
68,
72,
74,
76,
24,
25,
77,
26,
27,
78,
79,
80,
30,
81,
82,
84,
85,
86,
29,
87,
88,
33,
89,
90,
91,
92,
32,
34,
93,
36,
94,
95,
96,
97,
37,
39,
98,
40,
41,
38,
102,
103,
104,
105,
42,
106,
43,
107,
45,
109,
45,
110,
111,
112,
113,
114,
47,
48,
115,
116,
117,
118,
119,
120,
121,
52,
53,
52,
54,
53,
54,
61,
122,
123,
124,
58,
60,
64,
63,
126,
59,
60,
65,
66,
127,
128,
67,
65,
129,
130,
132,
133,
134,
135,
136,
137,
70,
71,
72,
138,
73,
74,
139,
75,
140,
141,
76,
142,
143
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
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,
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,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 23,
above 13,
top 24,
bottom 25,
below 77,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 23,
top 27,
bottom 26,
below 78,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 14,
top 33,
bottom 28,
below 89,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 6,
top 32,
bottom 34,
below 93,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 15,
top 37,
bottom 39,
below 98,
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
},
conformers {
{
x {
{ 186623, 10, -4 },
{ 117341, 10, -4 },
{ 1366, 10, -3 },
{ 0, 10, 0 },
{ 366, 10, -3 },
{ 134662, 10, -4 },
{ 117341, 10, -4 },
{ 143322, 10, -4 },
{ 151982, 10, -4 },
{ 122341, 10, -4 },
{ 112341, 10, -4 },
{ 34641, 10, -4 },
{ 160643, 10, -4 },
{ 186623, 10, -4 },
{ 134662, 10, -4 },
{ 25981, 10, -4 },
{ 43301, 10, -4 },
{ 20981, 10, -4 },
{ 60622, 10, -4 },
{ 51962, 10, -4 },
{ 43301, 10, -4 },
{ 51962, 10, -4 },
{ 151982, 10, -4 },
{ 151982, 10, -4 },
{ 143322, 10, -4 },
{ 160643, 10, -4 },
{ 143322, 10, -4 },
{ 169303, 10, -4 },
{ 177963, 10, -4 },
{ 160643, 10, -4 },
{ 126002, 10, -4 },
{ 117341, 10, -4 },
{ 177963, 10, -4 },
{ 126002, 10, -4 },
{ 134662, 10, -4 },
{ 117341, 10, -4 },
{ 126002, 10, -4 },
{ 126002, 10, -4 },
{ 143322, 10, -4 },
{ 126002, 10, -4 },
{ 108681, 10, -4 },
{ 126002, 10, -4 },
{ 108681, 10, -4 },
{ 108681, 10, -4 },
{ 117341, 10, -4 },
{ 151982, 10, -4 },
{ 151982, 10, -4 },
{ 160643, 10, -4 },
{ 25981, 10, -4 },
{ 34641, 10, -4 },
{ 1732, 10, -3 },
{ 34641, 10, -4 },
{ 1732, 10, -3 },
{ 25981, 10, -4 },
{ 51962, 10, -4 },
{ 34071, 10, -4 },
{ 60622, 10, -4 },
{ 43301, 10, -4 },
{ 69282, 10, -4 },
{ 51962, 10, -4 },
{ 866, 10, -3 },
{ 17891, 10, -4 },
{ 30981, 10, -4 },
{ 60622, 10, -4 },
{ 69282, 10, -4 },
{ 77942, 10, -4 },
{ 36859, 10, -4 },
{ 51962, 10, -4 },
{ 43301, 10, -4 },
{ 34641, 10, -4 },
{ 43301, 10, -4 },
{ 34641, 10, -4 },
{ 34641, 10, -4 },
{ 51962, 10, -4 },
{ 34641, 10, -4 },
{ 43301, 10, -4 },
{ 157352, 10, -4 },
{ 146613, 10, -4 },
{ 147307, 10, -4 },
{ 139337, 10, -4 },
{ 166748, 10, -4 },
{ 162763, 10, -4 },
{ 160643, 10, -4 },
{ 140222, 10, -4 },
{ 137953, 10, -4 },
{ 146422, 10, -4 },
{ 165317, 10, -4 },
{ 173288, 10, -4 },
{ 183332, 10, -4 },
{ 154443, 10, -4 },
{ 160643, 10, -4 },
{ 166843, 10, -4 },
{ 126002, 10, -4 },
{ 115221, 10, -4 },
{ 111235, 10, -4 },
{ 175843, 10, -4 },
{ 171857, 10, -4 },
{ 140031, 10, -4 },
{ 191993, 10, -4 },
{ 186623, 10, -4 },
{ 140031, 10, -4 },
{ 119896, 10, -4 },
{ 123881, 10, -4 },
{ 132107, 10, -4 },
{ 128122, 10, -4 },
{ 131371, 10, -4 },
{ 103312, 10, -4 },
{ 186623, 10, -4 },
{ 131371, 10, -4 },
{ 103312, 10, -4 },
{ 111781, 10, -4 },
{ 103312, 10, -4 },
{ 105581, 10, -4 },
{ 117341, 10, -4 },
{ 146613, 10, -4 },
{ 158182, 10, -4 },
{ 151982, 10, -4 },
{ 145782, 10, -4 },
{ 157543, 10, -4 },
{ 166012, 10, -4 },
{ 163743, 10, -4 },
{ 4001, 10, -3 },
{ 11951, 10, -4 },
{ 25981, 10, -4 },
{ 48671, 10, -4 },
{ 39968, 10, -4 },
{ 46592, 10, -4 },
{ 11994, 10, -4 },
{ 60622, 10, -4 },
{ 74651, 10, -4 },
{ 65991, 10, -4 },
{ 74842, 10, -4 },
{ 83312, 10, -4 },
{ 81042, 10, -4 },
{ 41874, 10, -4 },
{ 40503, 10, -4 },
{ 31843, 10, -4 },
{ 29272, 10, -4 },
{ 29272, 10, -4 },
{ 29272, 10, -4 },
{ 57331, 10, -4 },
{ 29272, 10, -4 },
{ 43301, 10, -4 }
},
y {
{ 82347, 10, -4 },
{ 112347, 10, -4 },
{ 8754, 10, -3 },
{ 912, 10, -2 },
{ 10486, 10, -3 },
{ 62347, 10, -4 },
{ 82347, 10, -4 },
{ 107347, 10, -4 },
{ 92347, 10, -4 },
{ 121007, 10, -4 },
{ 103687, 10, -4 },
{ 812, 10, -2 },
{ 67347, 10, -4 },
{ 62347, 10, -4 },
{ 82347, 10, -4 },
{ 1262, 10, -2 },
{ 962, 10, -2 },
{ 141588, 10, -4 },
{ 562, 10, -2 },
{ 412, 10, -2 },
{ 562, 10, -2 },
{ 112, 10, -2 },
{ 62347, 10, -4 },
{ 52347, 10, -4 },
{ 67347, 10, -4 },
{ 47347, 10, -4 },
{ 47347, 10, -4 },
{ 62347, 10, -4 },
{ 67347, 10, -4 },
{ 37347, 10, -4 },
{ 67347, 10, -4 },
{ 62347, 10, -4 },
{ 77347, 10, -4 },
{ 77347, 10, -4 },
{ 92347, 10, -4 },
{ 52347, 10, -4 },
{ 97347, 10, -4 },
{ 107347, 10, -4 },
{ 97347, 10, -4 },
{ 47347, 10, -4 },
{ 47347, 10, -4 },
{ 37347, 10, -4 },
{ 37347, 10, -4 },
{ 117347, 10, -4 },
{ 32347, 10, -4 },
{ 112347, 10, -4 },
{ 122347, 10, -4 },
{ 107347, 10, -4 },
{ 1162, 10, -2 },
{ 1012, 10, -2 },
{ 1012, 10, -2 },
{ 1112, 10, -2 },
{ 1112, 10, -2 },
{ 962, 10, -2 },
{ 812, 10, -2 },
{ 132078, 10, -4 },
{ 662, 10, -2 },
{ 862, 10, -2 },
{ 712, 10, -2 },
{ 712, 10, -2 },
{ 962, 10, -2 },
{ 132078, 10, -4 },
{ 141588, 10, -4 },
{ 862, 10, -2 },
{ 812, 10, -2 },
{ 662, 10, -2 },
{ 149679, 10, -4 },
{ 512, 10, -2 },
{ 362, 10, -2 },
{ 412, 10, -2 },
{ 262, 10, -2 },
{ 512, 10, -2 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 112, 10, -2 },
{ 62, 10, -2 },
{ 59247, 10, -4 },
{ 55447, 10, -4 },
{ 72097, 10, -4 },
{ 72097, 10, -4 },
{ 46271, 10, -4 },
{ 53173, 10, -4 },
{ 73547, 10, -4 },
{ 52717, 10, -4 },
{ 44247, 10, -4 },
{ 41978, 10, -4 },
{ 57598, 10, -4 },
{ 57598, 10, -4 },
{ 70447, 10, -4 },
{ 37347, 10, -4 },
{ 31147, 10, -4 },
{ 37347, 10, -4 },
{ 61147, 10, -4 },
{ 68173, 10, -4 },
{ 61271, 10, -4 },
{ 83173, 10, -4 },
{ 76271, 10, -4 },
{ 89247, 10, -4 },
{ 65447, 10, -4 },
{ 56147, 10, -4 },
{ 79247, 10, -4 },
{ 98424, 10, -4 },
{ 91521, 10, -4 },
{ 106271, 10, -4 },
{ 113173, 10, -4 },
{ 50447, 10, -4 },
{ 50447, 10, -4 },
{ 88547, 10, -4 },
{ 34247, 10, -4 },
{ 34247, 10, -4 },
{ 122717, 10, -4 },
{ 120447, 10, -4 },
{ 111978, 10, -4 },
{ 26147, 10, -4 },
{ 115447, 10, -4 },
{ 122347, 10, -4 },
{ 128547, 10, -4 },
{ 122347, 10, -4 },
{ 101978, 10, -4 },
{ 104247, 10, -4 },
{ 112717, 10, -4 },
{ 1143, 10, -2 },
{ 1143, 10, -2 },
{ 9, 10, 0 },
{ 993, 10, -2 },
{ 130162, 10, -4 },
{ 681, 10, -2 },
{ 130162, 10, -4 },
{ 924, 10, -2 },
{ 843, 10, -2 },
{ 531, 10, -2 },
{ 60831, 10, -4 },
{ 631, 10, -2 },
{ 71569, 10, -4 },
{ 146034, 10, -4 },
{ 154694, 10, -4 },
{ 153323, 10, -4 },
{ 381, 10, -2 },
{ 543, 10, -2 },
{ 243, 10, -2 },
{ 243, 10, -2 },
{ 81, 10, -2 },
{ 0, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
16,
18,
18,
20,
20,
21,
21,
22,
22,
23,
24,
29,
31,
35,
36,
36,
40,
41,
42,
43,
49,
49,
50,
50,
51,
51,
55,
55,
56,
57,
57,
59,
64,
69,
70,
71,
71,
73,
75
},
aid2 {
56,
62,
62,
63,
68,
69,
68,
72,
74,
76,
13,
27,
14,
6,
15,
40,
41,
42,
43,
45,
45,
52,
53,
52,
54,
53,
54,
60,
64,
63,
59,
60,
65,
65,
70,
72,
73,
74,
75,
76
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 159, 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 18
},
{
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 6
},
{
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"
},
value binary '00000371F07FF9806000000000000000000000000001600000003C78
C102000000000001FC00001F04100000000D3CE5DE16BFD897CC140EA80335F77C72C2802D3512
B009D8A1F874D88A68F2E0DDF59725086CD603D8C9A79CC8A08E40000040040200008000008008
040000000000000000'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 "isopropyl
(2S)-2-[[(2S)-2-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanyl-propyl]amino]-3-methyl-p
entoxy]-3-phenyl-propanoyl]amino]-4-methylsulfonyl-butanoate;4-methyl-N-[3-(4-
methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(3-pyridyl)pyrimidin-2-y
l]amino]benzamide"
},
{
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 "(2S)-2-[[(2S)-2-[(2S,3S)-2-[[(2R)-2-amino-3-mercaptopropyl
]amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic
acid propan-2-yl
ester;4-methyl-N-[3-(4-methyl-1-imidazolyl)-5-(trifluoromethyl)phenyl]-3-[[4-
(3-pyridinyl)-2-pyrimidinyl]amino]benzamide"
},
{
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 "4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluorom
ethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;propan-2-yl
(2S)-2-[[(2S)-2-[(2S,3S)-2-[[(2R)-2-amino-
3-sulfanylpropyl]amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulf
onylbutanoate"
},
{
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 "4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)p
henyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;propan-2-yl
(2S)-2-[[(2S)-2-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpen
toxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate"
},
{
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 "4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)p
henyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;propan-2-yl
(2S)-2-[[(2S)-2-[(2S,3S)-2-[[(2R)-2-azanyl-3-sulfanyl-propyl]amino]-3-methyl-
pentoxy]-3-phenyl-propanoyl]amino]-4-methylsulfonyl-butanoate"
},
{
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 "(2S)-2-[[(2S)-2-[(2S,3S)-2-[[(2R)-2-amino-3-mercapto-propy
l]amino]-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-mesyl-butyric acid
isopropyl
ester;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-
(3-pyridyl)pyrimidin-2-yl]amino]benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H22F3N7O.C26H45N3O6S2/c1-17-5-6-19(10-25(17)37
-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-2
2)38-15-18(2)34-16-38;1-6-19(4)23(28-15-21(27)17-36)16-34-24(14-20-10-8-7-9-11
-20)25(30)29-22(12-13-37(5,32)33)26(31)35-18(2)3/h3-16H,1-2H3,(H,35,39)(H,33,3
6,37);7-11,18-19,21-24,28,36H,6,12-17,27H2,1-5H3,(H,29,30)/t;19-,21+,22-,23+,2
4-/m.0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KSJHLFUQSICAFN-XHPOIQCMSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1088.45877135"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C54H67F3N10O7S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1089.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C)C(COC(CC1=CC=CC=C1)C(=O)NC(CCS(=O)(=O)C)C(=O)OC(C)C)
NCC(CS)N.CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N
4)C5=CN=CC=C5"
},
{
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@H](C)[C@@H](CO[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCS(=O
)(=O)C)C(=O)OC(C)C)NC[C@H](CS)N.CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3
C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5"
},
{
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 { 244, 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 "1088.45877135"
}
},
count {
heavy-atom 76,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}