PC-Compounds ::= {
{
id {
id cid 5388937
},
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
},
element {
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
3,
4,
5,
6,
7,
7,
8,
9,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
32,
32,
32,
33,
33,
34,
35,
35,
37,
37,
37,
38,
38,
38,
39,
39,
39,
41,
41,
41,
42,
42,
43,
43,
43,
44,
45,
45,
46,
46,
46,
47,
47,
48,
48,
48,
49,
49,
50,
50,
51,
51,
53,
53,
53,
54,
54,
56,
56,
56,
57,
57,
58,
58,
60,
60,
61,
61,
62,
62,
62,
63,
63,
64,
64,
65,
66,
67,
67,
67,
68,
68,
68,
69,
70,
71,
71,
72,
72,
73
},
aid2 {
22,
28,
31,
34,
36,
40,
44,
52,
54,
52,
55,
66,
70,
140,
25,
26,
27,
30,
32,
34,
35,
40,
43,
37,
42,
44,
36,
46,
104,
47,
55,
114,
53,
66,
127,
59,
67,
68,
69,
72,
22,
23,
24,
74,
25,
75,
26,
76,
77,
27,
78,
79,
80,
81,
82,
83,
84,
85,
29,
86,
87,
30,
31,
88,
89,
90,
33,
33,
36,
91,
92,
93,
35,
39,
94,
38,
40,
95,
41,
96,
97,
45,
98,
99,
42,
100,
101,
102,
103,
105,
106,
107,
47,
50,
51,
49,
52,
108,
48,
109,
56,
110,
111,
60,
61,
57,
112,
58,
113,
54,
55,
115,
62,
116,
117,
118,
119,
59,
120,
59,
121,
63,
122,
64,
123,
124,
125,
126,
65,
128,
65,
129,
130,
69,
131,
132,
133,
134,
135,
136,
70,
71,
73,
137,
73,
138,
139
},
order {
single,
single,
double,
double,
double,
double,
double,
single,
single,
double,
double,
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,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 22,
above 1,
top 21,
bottom 25,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 28,
top 31,
bottom 30,
below 88,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 13,
top 33,
bottom 36,
below 91,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 14,
top 39,
bottom 34,
below 94,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 15,
top 38,
bottom 40,
below 95,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 16,
top 49,
bottom 52,
below 108,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 17,
top 44,
bottom 48,
below 109,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 18,
top 54,
bottom 55,
below 115,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 7,
top 53,
bottom 62,
below 116,
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
},
conformers {
{
x {
{ 50508, 10, -4 },
{ 49256, 10, -4 },
{ 85771, 10, -4 },
{ 94431, 10, -4 },
{ 103091, 10, -4 },
{ 130406, 10, -4 },
{ 84182, 10, -4 },
{ 71022, 10, -4 },
{ 114739, 10, -4 },
{ 113087, 10, -4 },
{ 83344, 10, -4 },
{ 32163, 10, -4 },
{ 7711, 10, -3 },
{ 94431, 10, -4 },
{ 120412, 10, -4 },
{ 85771, 10, -4 },
{ 117983, 10, -4 },
{ 97085, 10, -4 },
{ 103091, 10, -4 },
{ 105433, 10, -4 },
{ 37196, 10, -4 },
{ 41867, 10, -4 },
{ 51996, 10, -4 },
{ 25033, 10, -4 },
{ 32198, 10, -4 },
{ 52829, 10, -4 },
{ 2, 10, 0 },
{ 5047, 10, -3 },
{ 5911, 10, -3 },
{ 68171, 10, -4 },
{ 5911, 10, -3 },
{ 7711, 10, -3 },
{ 68171, 10, -4 },
{ 85771, 10, -4 },
{ 94431, 10, -4 },
{ 85771, 10, -4 },
{ 111752, 10, -4 },
{ 113844, 10, -4 },
{ 103091, 10, -4 },
{ 103091, 10, -4 },
{ 123731, 10, -4 },
{ 127782, 10, -4 },
{ 85771, 10, -4 },
{ 120412, 10, -4 },
{ 103091, 10, -4 },
{ 7711, 10, -3 },
{ 115395, 10, -4 },
{ 105397, 10, -4 },
{ 67262, 10, -4 },
{ 94431, 10, -4 },
{ 111752, 10, -4 },
{ 7711, 10, -3 },
{ 100912, 10, -4 },
{ 93841, 10, -4 },
{ 110912, 10, -4 },
{ 100585, 10, -4 },
{ 94431, 10, -4 },
{ 111752, 10, -4 },
{ 103091, 10, -4 },
{ 60835, 10, -4 },
{ 63842, 10, -4 },
{ 96429, 10, -4 },
{ 50986, 10, -4 },
{ 53994, 10, -4 },
{ 47566, 10, -4 },
{ 103173, 10, -4 },
{ 111752, 10, -4 },
{ 94431, 10, -4 },
{ 99346, 10, -4 },
{ 89431, 10, -4 },
{ 85605, 10, -4 },
{ 101607, 10, -4 },
{ 91692, 10, -4 },
{ 38649, 10, -4 },
{ 41034, 10, -4 },
{ 58163, 10, -4 },
{ 51241, 10, -4 },
{ 2846, 10, -3 },
{ 19769, 10, -4 },
{ 26022, 10, -4 },
{ 33264, 10, -4 },
{ 53158, 10, -4 },
{ 59015, 10, -4 },
{ 14735, 10, -4 },
{ 16574, 10, -4 },
{ 44368, 10, -4 },
{ 48326, 10, -4 },
{ 53735, 10, -4 },
{ 72217, 10, -4 },
{ 64235, 10, -4 },
{ 77176, 10, -4 },
{ 64235, 10, -4 },
{ 72217, 10, -4 },
{ 998, 10, -2 },
{ 104881, 10, -4 },
{ 113853, 10, -4 },
{ 107679, 10, -4 },
{ 105212, 10, -4 },
{ 109197, 10, -4 },
{ 129627, 10, -4 },
{ 122443, 10, -4 },
{ 131436, 10, -4 },
{ 133147, 10, -4 },
{ 9114, 10, -3 },
{ 88871, 10, -4 },
{ 80402, 10, -4 },
{ 82671, 10, -4 },
{ 7499, 10, -3 },
{ 111674, 10, -4 },
{ 106342, 10, -4 },
{ 99527, 10, -4 },
{ 89062, 10, -4 },
{ 117121, 10, -4 },
{ 123972, 10, -4 },
{ 104356, 10, -4 },
{ 89457, 10, -4 },
{ 9515, 10, -3 },
{ 97602, 10, -4 },
{ 10602, 10, -3 },
{ 89062, 10, -4 },
{ 117121, 10, -4 },
{ 62955, 10, -4 },
{ 67827, 10, -4 },
{ 102418, 10, -4 },
{ 98034, 10, -4 },
{ 9044, 10, -3 },
{ 90938, 10, -4 },
{ 47001, 10, -4 },
{ 51874, 10, -4 },
{ 4146, 10, -3 },
{ 114852, 10, -4 },
{ 117121, 10, -4 },
{ 108652, 10, -4 },
{ 97531, 10, -4 },
{ 89062, 10, -4 },
{ 91331, 10, -4 },
{ 79458, 10, -4 },
{ 105381, 10, -4 },
{ 8932, 10, -3 },
{ 77197, 10, -4 }
},
y {
{ 38463, 10, -4 },
{ 14712, 10, -4 },
{ 38221, 10, -4 },
{ 3221, 10, -4 },
{ -1779, 10, -4 },
{ -213, 10, -3 },
{ -2385, 10, -3 },
{ -24712, 10, -4 },
{ -37571, 10, -4 },
{ -442, 10, -2 },
{ -48116, 10, -4 },
{ 54931, 10, -4 },
{ 23221, 10, -4 },
{ 13221, 10, -4 },
{ 8221, 10, -4 },
{ -1779, 10, -4 },
{ -21262, 10, -4 },
{ -37571, 10, -4 },
{ 68221, 10, -4 },
{ -62677, 10, -4 },
{ 63572, 10, -4 },
{ 43496, 10, -4 },
{ 65681, 10, -4 },
{ 72155, 10, -4 },
{ 40945, 10, -4 },
{ 55716, 10, -4 },
{ 63514, 10, -4 },
{ 28463, 10, -4 },
{ 2343, 10, -3 },
{ 28568, 10, -4 },
{ 13013, 10, -4 },
{ 13221, 10, -4 },
{ 7875, 10, -4 },
{ 28221, 10, -4 },
{ 23221, 10, -4 },
{ 8221, 10, -4 },
{ 13221, 10, -4 },
{ 2294, 10, -3 },
{ 28221, 10, -4 },
{ 8221, 10, -4 },
{ 2397, 10, -3 },
{ 14892, 10, -4 },
{ 18222, 10, -4 },
{ -1779, 10, -4 },
{ 38221, 10, -4 },
{ -6779, 10, -4 },
{ -11602, 10, -4 },
{ -11818, 10, -4 },
{ -8515, 10, -4 },
{ 43221, 10, -4 },
{ 43221, 10, -4 },
{ -16779, 10, -4 },
{ -28333, 10, -4 },
{ -21262, 10, -4 },
{ -28333, 10, -4 },
{ -20585, 10, -4 },
{ 53221, 10, -4 },
{ 53221, 10, -4 },
{ 58221, 10, -4 },
{ -855, 10, -4 },
{ -17911, 10, -4 },
{ -11602, 10, -4 },
{ -2591, 10, -4 },
{ -19649, 10, -4 },
{ -11988, 10, -4 },
{ -45505, 10, -4 },
{ 73221, 10, -4 },
{ 73221, 10, -4 },
{ -54744, 10, -4 },
{ -56049, 10, -4 },
{ -65288, 10, -4 },
{ -71916, 10, -4 },
{ -73221, 10, -4 },
{ 696, 10, -2 },
{ 37352, 10, -4 },
{ 66317, 10, -4 },
{ 71835, 10, -4 },
{ 77322, 10, -4 },
{ 7543, 10, -3 },
{ 40402, 10, -4 },
{ 34838, 10, -4 },
{ 49524, 10, -4 },
{ 56139, 10, -4 },
{ 66789, 10, -4 },
{ 58346, 10, -4 },
{ 29563, 10, -4 },
{ 22645, 10, -4 },
{ 2034, 10, -3 },
{ 33266, 10, -4 },
{ 33358, 10, -4 },
{ 4722, 10, -4 },
{ 3085, 10, -4 },
{ 3177, 10, -4 },
{ 20121, 10, -4 },
{ 18226, 10, -4 },
{ 2914, 10, -3 },
{ 236, 10, -2 },
{ 22395, 10, -4 },
{ 29298, 10, -4 },
{ 25888, 10, -4 },
{ 30035, 10, -4 },
{ 9884, 10, -4 },
{ 18, 10, -1 },
{ -4879, 10, -4 },
{ 23591, 10, -4 },
{ 21322, 10, -4 },
{ 12852, 10, -4 },
{ -953, 10, -4 },
{ -16562, 10, -4 },
{ -5691, 10, -4 },
{ -9824, 10, -4 },
{ 40121, 10, -4 },
{ 40121, 10, -4 },
{ -22866, 10, -4 },
{ -33488, 10, -4 },
{ -16878, 10, -4 },
{ -17601, 10, -4 },
{ -2602, 10, -3 },
{ -23568, 10, -4 },
{ 56321, 10, -4 },
{ 56321, 10, -4 },
{ 4971, 10, -4 },
{ -22661, 10, -4 },
{ -13207, 10, -4 },
{ -5614, 10, -4 },
{ -9998, 10, -4 },
{ -38381, 10, -4 },
{ 2158, 10, -4 },
{ -25475, 10, -4 },
{ -13065, 10, -4 },
{ 67852, 10, -4 },
{ 76321, 10, -4 },
{ 78591, 10, -4 },
{ 78591, 10, -4 },
{ 76321, 10, -4 },
{ 67852, 10, -4 },
{ -66097, 10, -4 },
{ -76835, 10, -4 },
{ -78949, 10, -4 },
{ -48925, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
20,
20,
22,
29,
32,
35,
37,
45,
45,
46,
47,
49,
49,
50,
51,
53,
54,
57,
58,
60,
61,
63,
64,
69,
70,
71,
72
},
aid2 {
69,
72,
1,
28,
91,
39,
95,
50,
51,
49,
48,
60,
61,
57,
58,
18,
62,
59,
59,
63,
64,
65,
65,
70,
71,
73,
73
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 201, 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 "2021.10.14"
},
value ival 14
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 4
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 10
},
{
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 "2021.10.14"
},
value binary '00000371F07FFC004000000000000000000000000001600000003C78
B162C00000000001D000001E04100800000D3CE5DE06BECE93C81608A803B5F75C048280203762
3008D8A1BF6CD80A66FEF295B397714866F611F8D907BDC9A08E08000000000000001000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(3S,6S,12R,15S,16R,19S,22S,25R)-3-[[4-(dimethylamino)ph
enyl]methyl]-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-25-[
[(3S)-quinuclidin-3-yl]sulfanylmethyl]-17-oxa-1,4,10,13,20-pentazatricyclo[20.
4.0.06,10]hexacosan-15-yl]-3-hydroxy-pyridine-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(3S,6S,12R,15S,16R,19S,22S,25R)-25-[[[(3S)-1-azabicyclo
[2.2.2]octan-3-yl]thio]methyl]-3-[[4-(dimethylamino)phenyl]methyl]-12-ethyl-4,
16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentazat
ricyclo[20.4.0.06,10]hexacosan-15-yl]-3-hydroxy-2-pyridinecarboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(3S,6S,12R,15S,16
R,19S,22S,25R)-25-[[(3S)-1-azabicyclo[2.2.2]oc
tan-3-yl]sulfanylmethyl]-3-[[4-(dimethylamino)phenyl]methyl]-12-ethyl-4,16-dim
ethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentazatricycl
o[20.4.0.06,10]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(3S,6S,12R,15S,16R,19S,22S,25R)-25-[[(3S)-1-azabicyclo[
2.2.2]octan-3-yl]sulfanylmethyl]-3-[[4-(dimethylamino)phenyl]methyl]-12-ethyl-
4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaz
atricyclo[20.4.0.06,10]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(3S,6S,12R,15S,16R,19S,22S,25R)-25-[[(3S)-1-azabicyclo[
2.2.2]octan-3-yl]sulfanylmethyl]-3-[[4-(dimethylamino)phenyl]methyl]-12-ethyl-
4,16-dimethyl-2,5,11,14,18,21,24-heptakis(oxidanylidene)-19-phenyl-17-oxa-1,4,
10,13,20-pentazatricyclo[20.4.0.06,10]hexacosan-15-yl]-3-oxidanyl-pyridine-2-c
arboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(3S,6S,12R,15S,16R,19S,22S,25R)-3-[4-(dimethylamino)ben
zyl]-12-ethyl-2,5,11,14,18,21,24-heptaketo-4,16-dimethyl-19-phenyl-25-[[[(3S)-
quinuclidin-3-yl]thio]methyl]-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.06,10
]hexacosan-15-yl]-3-hydroxy-picolinamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C53H67N9O10S/c1-6-37-50(68)61-23-11-14-38(61)51(6
9)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-3
3(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48
(66)55-37)56-49(67)46-41(63)15-10-22-54-46/h7-10,12-13,15-19,22,31,33,35,37-40
,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65)/t31-,35+,37
-,38+,39+,40+,43-,44+,45+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WTHRRGMBUAHGNI-LCYNINFDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 42, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1021.47316054"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C53H67N9O10S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1022.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CC(C(=O)CC3C(=O)NC(C(=O)OC
(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CSC6CN7CCC6CC7)CC8=CC=C(C=C8)N(C
)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC[C@@H]1C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3C[C@H](C(=O)C
[C@H]3C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=
C5)CS[C@@H]6CN7CCC6CC7)CC8=CC=C(C=C8)N(C)C)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 257, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1021.47316054"
}
},
count {
heavy-atom 73,
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 1,
tautomers -1
}
}
}