PC-Compounds ::= {
{
id {
id cid 44367272
},
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
},
element {
s,
s,
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,
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
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
8,
9,
11,
12,
13,
14,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
35,
35,
37,
37,
39,
39,
39,
40,
40,
40,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
46,
46,
47,
47,
47,
48,
48,
49,
49,
49,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
56,
56,
57,
57,
57,
60,
60,
60,
61,
62,
63,
64,
65,
66,
67,
67,
68,
68,
69,
70,
71,
71,
72,
72,
73,
73,
74,
74,
75,
75,
76,
76,
77,
78
},
aid2 {
10,
35,
48,
37,
48,
38,
55,
41,
56,
34,
36,
38,
41,
45,
50,
58,
59,
61,
62,
28,
34,
42,
31,
36,
47,
29,
45,
51,
33,
50,
54,
46,
58,
123,
49,
59,
124,
52,
61,
131,
53,
62,
132,
63,
67,
64,
68,
65,
69,
66,
70,
30,
38,
79,
34,
35,
80,
39,
40,
81,
32,
41,
82,
43,
44,
83,
36,
37,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
46,
57,
104,
105,
106,
107,
108,
109,
50,
60,
110,
111,
112,
113,
56,
58,
114,
55,
59,
115,
116,
117,
118,
119,
120,
121,
122,
125,
126,
127,
128,
129,
130,
63,
64,
65,
66,
133,
134,
69,
71,
70,
72,
73,
74,
75,
135,
76,
136,
77,
137,
78,
138,
77,
139,
78,
140,
141,
142
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
double,
double,
double,
double,
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,
double,
single,
double,
single,
double,
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,
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,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 1,
above 10,
top 35,
bottom 48,
below -1,
parity any,
type tetrahedral
},
tetrahedral {
center 28,
above 16,
top 30,
bottom 38,
below 79,
parity any,
type tetrahedral
},
tetrahedral {
center 29,
above 18,
top 34,
bottom 35,
below 80,
parity any,
type tetrahedral
},
tetrahedral {
center 31,
above 17,
top 32,
bottom 41,
below 82,
parity any,
type tetrahedral
},
tetrahedral {
center 33,
above 19,
top 36,
bottom 37,
below 84,
parity any,
type tetrahedral
},
tetrahedral {
center 46,
above 20,
top 45,
bottom 57,
below 104,
parity any,
type tetrahedral
},
tetrahedral {
center 49,
above 21,
top 50,
bottom 60,
below 110,
parity any,
type tetrahedral
},
tetrahedral {
center 52,
above 22,
top 56,
bottom 58,
below 114,
parity any,
type tetrahedral
},
tetrahedral {
center 53,
above 23,
top 55,
bottom 59,
below 115,
parity any,
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
},
conformers {
{
x {
{ 96225, 10, -4 },
{ 107015, 10, -4 },
{ 140131, 10, -4 },
{ 82452, 10, -4 },
{ 95966, 10, -4 },
{ 127764, 10, -4 },
{ 132319, 10, -4 },
{ 90693, 10, -4 },
{ 72476, 10, -4 },
{ 86531, 10, -4 },
{ 150473, 10, -4 },
{ 56183, 10, -4 },
{ 165913, 10, -4 },
{ 66402, 10, -4 },
{ 155692, 10, -4 },
{ 111215, 10, -4 },
{ 112247, 10, -4 },
{ 8764, 10, -3 },
{ 135536, 10, -4 },
{ 67092, 10, -4 },
{ 155121, 10, -4 },
{ 59478, 10, -4 },
{ 16265, 10, -3 },
{ 4807, 10, -3 },
{ 174008, 10, -4 },
{ 31979, 10, -4 },
{ 190123, 10, -4 },
{ 120673, 10, -4 },
{ 97854, 10, -4 },
{ 119027, 10, -4 },
{ 102549, 10, -4 },
{ 10434, 10, -3 },
{ 125673, 10, -4 },
{ 103323, 10, -4 },
{ 95399, 10, -4 },
{ 120251, 10, -4 },
{ 115809, 10, -4 },
{ 130673, 10, -4 },
{ 126746, 10, -4 },
{ 109662, 10, -4 },
{ 92235, 10, -4 },
{ 106455, 10, -4 },
{ 96716, 10, -4 },
{ 113756, 10, -4 },
{ 78468, 10, -4 },
{ 71355, 10, -4 },
{ 117172, 10, -4 },
{ 100242, 10, -4 },
{ 151104, 10, -4 },
{ 144331, 10, -4 },
{ 84613, 10, -4 },
{ 68644, 10, -4 },
{ 153492, 10, -4 },
{ 138783, 10, -4 },
{ 148022, 10, -4 },
{ 74286, 10, -4 },
{ 63065, 10, -4 },
{ 66154, 10, -4 },
{ 155947, 10, -4 },
{ 159476, 10, -4 },
{ 58357, 10, -4 },
{ 16375, 10, -3 },
{ 49191, 10, -4 },
{ 172907, 10, -4 },
{ 41146, 10, -4 },
{ 180965, 10, -4 },
{ 38903, 10, -4 },
{ 183165, 10, -4 },
{ 30858, 10, -4 },
{ 191223, 10, -4 },
{ 37896, 10, -4 },
{ 184151, 10, -4 },
{ 21247, 10, -4 },
{ 200825, 10, -4 },
{ 2838, 10, -3 },
{ 193658, 10, -4 },
{ 2, 10, 0 },
{ 202051, 10, -4 },
{ 115347, 10, -4 },
{ 94529, 10, -4 },
{ 118006, 10, -4 },
{ 107925, 10, -4 },
{ 98503, 10, -4 },
{ 129129, 10, -4 },
{ 90506, 10, -4 },
{ 101578, 10, -4 },
{ 110917, 10, -4 },
{ 117822, 10, -4 },
{ 130688, 10, -4 },
{ 131532, 10, -4 },
{ 122805, 10, -4 },
{ 111836, 10, -4 },
{ 103855, 10, -4 },
{ 107488, 10, -4 },
{ 111908, 10, -4 },
{ 103504, 10, -4 },
{ 101002, 10, -4 },
{ 92704, 10, -4 },
{ 91988, 10, -4 },
{ 100727, 10, -4 },
{ 111668, 10, -4 },
{ 119594, 10, -4 },
{ 115844, 10, -4 },
{ 65389, 10, -4 },
{ 111776, 10, -4 },
{ 120226, 10, -4 },
{ 122568, 10, -4 },
{ 94042, 10, -4 },
{ 105432, 10, -4 },
{ 157046, 10, -4 },
{ 90522, 10, -4 },
{ 82736, 10, -4 },
{ 78704, 10, -4 },
{ 63083, 10, -4 },
{ 155261, 10, -4 },
{ 132919, 10, -4 },
{ 140797, 10, -4 },
{ 144648, 10, -4 },
{ 154138, 10, -4 },
{ 143461, 10, -4 },
{ 68172, 10, -4 },
{ 78838, 10, -4 },
{ 61098, 10, -4 },
{ 161131, 10, -4 },
{ 66532, 10, -4 },
{ 57925, 10, -4 },
{ 59597, 10, -4 },
{ 156085, 10, -4 },
{ 164666, 10, -4 },
{ 162867, 10, -4 },
{ 5449, 10, -3 },
{ 167645, 10, -4 },
{ 4184, 10, -3 },
{ 180283, 10, -4 },
{ 42926, 10, -4 },
{ 179114, 10, -4 },
{ 16302, 10, -4 },
{ 205778, 10, -4 },
{ 27709, 10, -4 },
{ 194316, 10, -4 },
{ 14308, 10, -4 },
{ 207738, 10, -4 }
},
y {
{ 1948, 10, -4 },
{ -14567, 10, -4 },
{ 36122, 10, -4 },
{ -36629, 10, -4 },
{ 36753, 10, -4 },
{ -36348, 10, -4 },
{ 49232, 10, -4 },
{ -49776, 10, -4 },
{ 23457, 10, -4 },
{ -507, 10, -4 },
{ -22458, 10, -4 },
{ -12446, 10, -4 },
{ 1274, 10, -3 },
{ -41567, 10, -4 },
{ 41487, 10, -4 },
{ 36122, 10, -4 },
{ -36252, 10, -4 },
{ 20168, 10, -4 },
{ -19326, 10, -4 },
{ -1412, 10, -4 },
{ 1948, 10, -4 },
{ -2569, 10, -3 },
{ 25625, 10, -4 },
{ -49562, 10, -4 },
{ 49521, 10, -4 },
{ -37684, 10, -4 },
{ 37676, 10, -4 },
{ 39369, 10, -4 },
{ 21608, 10, -4 },
{ 49232, 10, -4 },
{ -39765, 10, -4 },
{ -49604, 10, -4 },
{ -20972, 10, -4 },
{ 2998, 10, -3 },
{ 11914, 10, -4 },
{ -29747, 10, -4 },
{ -19326, 10, -4 },
{ 39369, 10, -4 },
{ 5559, 10, -3 },
{ 52739, 10, -4 },
{ -39896, 10, -4 },
{ 44917, 10, -4 },
{ -56074, 10, -4 },
{ -52972, 10, -4 },
{ 15451, 10, -4 },
{ 7981, 10, -4 },
{ -44955, 10, -4 },
{ -7209, 10, -4 },
{ -7209, 10, -4 },
{ -14567, 10, -4 },
{ 29699, 10, -4 },
{ -21693, 10, -4 },
{ 21608, 10, -4 },
{ -28784, 10, -4 },
{ 2998, 10, -3 },
{ -30328, 10, -4 },
{ 13574, 10, -4 },
{ -11683, 10, -4 },
{ 11914, 10, -4 },
{ -12679, 10, -4 },
{ -35628, 10, -4 },
{ 35564, 10, -4 },
{ -39625, 10, -4 },
{ 39581, 10, -4 },
{ -33686, 10, -4 },
{ 33659, 10, -4 },
{ -5356, 10, -3 },
{ 53538, 10, -4 },
{ -4762, 10, -3 },
{ 47615, 10, -4 },
{ -63927, 10, -4 },
{ 63907, 10, -4 },
{ -51637, 10, -4 },
{ 51652, 10, -4 },
{ -68165, 10, -4 },
{ 68165, 10, -4 },
{ -61978, 10, -4 },
{ 61996, 10, -4 },
{ 42543, 10, -4 },
{ 26841, 10, -4 },
{ 55348, 10, -4 },
{ -42854, 10, -4 },
{ -47516, 10, -4 },
{ -26119, 10, -4 },
{ 15722, 10, -4 },
{ 11402, 10, -4 },
{ -23134, 10, -4 },
{ -13462, 10, -4 },
{ 50804, 10, -4 },
{ 59531, 10, -4 },
{ 60376, 10, -4 },
{ 58545, 10, -4 },
{ 54913, 10, -4 },
{ 46933, 10, -4 },
{ 47868, 10, -4 },
{ 50369, 10, -4 },
{ 41966, 10, -4 },
{ -51347, 10, -4 },
{ -60086, 10, -4 },
{ -60801, 10, -4 },
{ -58809, 10, -4 },
{ -5506, 10, -3 },
{ -47134, 10, -4 },
{ 6294, 10, -4 },
{ -48009, 10, -4 },
{ -50351, 10, -4 },
{ -41902, 10, -4 },
{ -7209, 10, -4 },
{ -3818, 10, -4 },
{ -544, 10, -3 },
{ 31576, 10, -4 },
{ 35608, 10, -4 },
{ 27822, 10, -4 },
{ -18952, 10, -4 },
{ 2755, 10, -3 },
{ -30798, 10, -4 },
{ -34648, 10, -4 },
{ -26771, 10, -4 },
{ 31, 10, -1 },
{ 25781, 10, -4 },
{ -31357, 10, -4 },
{ -26119, 10, -4 },
{ 174, 10, -4 },
{ 426, 10, -4 },
{ 18713, 10, -4 },
{ 17041, 10, -4 },
{ 8434, 10, -4 },
{ -17869, 10, -4 },
{ -1607, 10, -3 },
{ -7488, 10, -4 },
{ -22008, 10, -4 },
{ 21953, 10, -4 },
{ -27525, 10, -4 },
{ 27497, 10, -4 },
{ -67552, 10, -4 },
{ 67521, 10, -4 },
{ -47897, 10, -4 },
{ 47922, 10, -4 },
{ -74328, 10, -4 },
{ 7433, 10, -3 },
{ -64435, 10, -4 },
{ 64464, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
31,
33,
46,
49,
52,
53,
63,
64,
67,
67,
68,
68,
69,
70,
71,
72,
73,
74,
75,
76
},
aid2 {
35,
63,
67,
64,
68,
65,
69,
66,
70,
30,
35,
32,
37,
57,
60,
22,
23,
65,
66,
69,
71,
70,
72,
73,
74,
75,
76,
77,
78,
77,
78
}
}
}
}
}
},
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 { 226, 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 4
},
{
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 6
},
{
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 '00000371F07FFC006000000000000000000000000000000000003C78
81000000000000B1FE00001E04100000000D28E5D606BEC8B3C8140AA80135F75C40C281243712
3008D8A1B874D80A60FEE0D1B197208866B600D8C8C71000000800000000000000200000000000
000040000000000000'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 "N-[11,24-diisopropyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,
16,19,23,26,28-nonaoxo-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28lambda4,3
0-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.5]hentriacontan-7-yl]quinoxaline-
2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26,28-non
aoxo-20-[[oxo(2-quinoxalinyl)methyl]amino]-11,24-di(propan-2-yl)-9,22-dioxa-28
lambda4,30-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.5]hentriacontan-7-yl]-2-
quinoxalinecarboxamide"
},
{
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 "N-[2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26
,28-nonaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-
28λ4,30-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.5]hentria
contan-7-yl]quinoxaline-2-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 "N-[2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26,28-non
aoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28lambd
a4,30-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.5]hentriacontan-7-yl]quinoxal
ine-2-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 "N-[2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26,28-non
akis(oxidanylidene)-11,24-di(propan-2-yl)-20-(quinoxalin-2-ylcarbonylamino)-9,
22-dioxa-28lambda4,30-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.5]hentriacont
an-7-yl]quinoxaline-2-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 "N-[11,24-diisopropyl-3,6,10,13,16,19,23,26,28-nonaketo-2,4
,12,15,17,25-hexamethyl-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28lambda4,
30-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.5]hentriacontan-7-yl]quinoxaline
-2-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/C51H64N12O13S2/c1-26(2)40-50(72)75-21-37(59-43(65
)35-20-53-31-16-12-14-18-33(31)57-35)45(67)55-29(6)47(69)61(8)39-24-78(74)25-7
7-23-38(48(70)62(40)9)60(7)46(68)28(5)54-44(66)36(22-76-51(73)41(27(3)4)63(10)
49(39)71)58-42(64)34-19-52-30-15-11-13-17-32(30)56-34/h11-20,26-29,36-41H,21-2
5H2,1-10H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MLDKYZFZSMZBFV-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 11, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1116.41572249"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C51H64N12O13S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1117.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C(=O)N(C2CSCS(=O)CC(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=
NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C)NC(=O)C5=NC6
=CC=CC=C6N=C5)C)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C(=O)N(C2CSCS(=O)CC(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=
NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C)NC(=O)C5=NC6
=CC=CC=C6N=C5)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 "2021.05.07"
},
value fval { 363, 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 "1116.41572249"
}
},
count {
heavy-atom 78,
atom-chiral 9,
atom-chiral-def 0,
atom-chiral-undef 9,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}