PC-Compounds ::= {
{
id {
id cid 16156261
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
28,
29,
30,
31,
32,
33,
33,
34,
35,
35,
36,
37,
38,
39,
39,
40,
40,
41,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
50,
51,
52,
53,
54,
55,
56,
56,
57,
58,
58,
59,
59,
60,
60,
60,
61,
61,
61,
62,
63,
64,
65,
66,
66,
67,
68,
69,
70,
71,
73,
73,
73,
74,
74,
74,
75,
75,
76,
76,
77,
77,
78,
78,
79,
79,
80,
80,
81,
82,
83,
83,
84,
84,
85,
85,
86,
86,
87,
88,
89,
90
},
aid2 {
37,
75,
38,
76,
87,
88,
89,
90,
8,
10,
11,
12,
7,
9,
13,
17,
9,
14,
18,
10,
19,
20,
25,
37,
26,
38,
15,
21,
16,
22,
15,
23,
16,
24,
16,
29,
33,
30,
34,
27,
35,
28,
36,
27,
31,
28,
32,
29,
31,
30,
32,
60,
91,
92,
61,
93,
94,
39,
40,
43,
44,
41,
42,
34,
45,
46,
36,
47,
48,
95,
96,
41,
51,
42,
52,
49,
50,
49,
53,
50,
54,
53,
55,
54,
55,
51,
56,
52,
57,
58,
59,
62,
63,
64,
65,
66,
57,
67,
68,
62,
64,
63,
65,
73,
97,
98,
74,
99,
100,
67,
68,
69,
70,
69,
70,
71,
72,
71,
72,
72,
77,
101,
102,
78,
103,
104,
83,
84,
85,
86,
79,
80,
81,
82,
81,
105,
82,
106,
107,
108,
87,
109,
88,
110,
89,
111,
90,
112,
113,
114,
115,
116
},
order {
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,
double,
single,
double,
double,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 9,
bottom 13,
below 17,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 9,
bottom 14,
below 18,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 5,
top 8,
bottom 26,
below 38,
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
},
conformers {
{
x {
{ 46492, 10, -4 },
{ 110492, 10, -4 },
{ 29696, 10, -4 },
{ 13711, 10, -3 },
{ 84316, 10, -4 },
{ 62068, 10, -4 },
{ 70729, 10, -4 },
{ 84758, 10, -4 },
{ 62066, 10, -4 },
{ 93189, 10, -4 },
{ 70889, 10, -4 },
{ 88328, 10, -4 },
{ 62068, 10, -4 },
{ 79389, 10, -4 },
{ 70729, 10, -4 },
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{ 52968, 10, -4 },
{ 70889, 10, -4 },
{ 77012, 10, -4 },
{ 102306, 10, -4 },
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{ 97389, 10, -4 },
{ 52968, 10, -4 },
{ 88328, 10, -4 },
{ 67975, 10, -4 },
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{ 66858, 10, -4 },
{ 104751, 10, -4 },
{ 471, 10, -2 },
{ 8077, 10, -3 },
{ 52888, 10, -4 },
{ 97389, 10, -4 },
{ 52888, 10, -4 },
{ 61909, 10, -4 },
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{ 35156, 10, -4 },
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{ 117503, 10, -4 },
{ 35945, 10, -4 },
{ 74725, 10, -4 },
{ 44894, 10, -4 },
{ 129321, 10, -4 },
{ 127077, 10, -4 },
{ 30892, 10, -4 },
{ 77114, 10, -4 },
{ 76676, 10, -4 },
{ 110798, 10, -4 },
{ 37273, 10, -4 },
{ 8398, 10, -3 },
{ 27387, 10, -4 },
{ 6709, 10, -3 },
{ 47986, 10, -4 },
{ 2, 10, 0 },
{ 65085, 10, -4 },
{ 27112, 10, -4 },
{ 56651, 10, -4 },
{ 36743, 10, -4 },
{ 56546, 10, -4 },
{ 86961, 10, -4 },
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{ 40893, 10, -4 },
{ 119365, 10, -4 },
{ 974, 10, -2 },
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{ 109672, 10, -4 },
{ 11312, 10, -3 },
{ 4527, 10, -3 },
{ 30918, 10, -4 },
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{ 39671, 10, -4 },
{ 2532, 10, -3 },
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{ 79172, 10, -4 },
{ 116989, 10, -4 },
{ 105823, 10, -4 },
{ 83331, 10, -4 },
{ 87204, 10, -4 },
{ 121289, 10, -4 },
{ 109422, 10, -4 },
{ 98481, 10, -4 },
{ 110587, 10, -4 },
{ 104891, 10, -4 },
{ 118604, 10, -4 },
{ 51454, 10, -4 },
{ 28205, 10, -4 },
{ 127522, 10, -4 },
{ 114579, 10, -4 },
{ 42384, 10, -4 },
{ 19135, 10, -4 },
{ 141896, 10, -4 },
{ 128953, 10, -4 }
},
y {
{ 2857, 10, -4 },
{ 33569, 10, -4 },
{ 27715, 10, -4 },
{ 47407, 10, -4 },
{ 29721, 10, -4 },
{ 5282, 10, -4 },
{ 282, 10, -4 },
{ 39711, 10, -4 },
{ -4723, 10, -4 },
{ 34334, 10, -4 },
{ 30697, 10, -4 },
{ 20628, 10, -4 },
{ 15282, 10, -4 },
{ 5282, 10, -4 },
{ 20282, 10, -4 },
{ 15282, 10, -4 },
{ 213, 10, -4 },
{ -10133, 10, -4 },
{ 46819, 10, -4 },
{ 33127, 10, -4 },
{ 35974, 10, -4 },
{ 1549, 10, -3 },
{ 2035, 10, -3 },
{ -65, 10, -4 },
{ -13468, 10, -4 },
{ 30526, 10, -4 },
{ 45021, 10, -4 },
{ 22942, 10, -4 },
{ 12329, 10, -4 },
{ -11205, 10, -4 },
{ 30766, 10, -4 },
{ 5074, 10, -4 },
{ -10203, 10, -4 },
{ -15411, 10, -4 },
{ 48966, 10, -4 },
{ 30098, 10, -4 },
{ 3563, 10, -4 },
{ 38946, 10, -4 },
{ 48093, 10, -4 },
{ 3347, 10, -4 },
{ 33416, 10, -4 },
{ -3736, 10, -4 },
{ 7569, 10, -4 },
{ -21527, 10, -4 },
{ -1044, 10, -3 },
{ -25512, 10, -4 },
{ 4859, 10, -3 },
{ 2147, 10, -3 },
{ 26206, 10, -4 },
{ -13428, 10, -4 },
{ 47807, 10, -4 },
{ 11027, 10, -4 },
{ -2545, 10, -4 },
{ -28488, 10, -4 },
{ -20595, 10, -4 },
{ 37571, 10, -4 },
{ 27264, 10, -4 },
{ 16847, 10, -4 },
{ -38916, 10, -4 },
{ -19442, 10, -4 },
{ 23378, 10, -4 },
{ 45853, 10, -4 },
{ -30462, 10, -4 },
{ -8016, 10, -4 },
{ -35653, 10, -4 },
{ -30598, 10, -4 },
{ 311, 10, -4 },
{ -52785, 10, -4 },
{ -18169, 10, -4 },
{ -36477, 10, -4 },
{ -24614, 10, -4 },
{ -46866, 10, -4 },
{ -21815, 10, -4 },
{ 13883, 10, -4 },
{ 11143, 10, -4 },
{ 38182, 10, -4 },
{ -20257, 10, -4 },
{ 3359, 10, -4 },
{ -12167, 10, -4 },
{ -14984, 10, -4 },
{ -4292, 10, -4 },
{ -673, 10, -3 },
{ 20135, 10, -4 },
{ 10438, 10, -4 },
{ 32804, 10, -4 },
{ 48172, 10, -4 },
{ 28421, 10, -4 },
{ 18723, 10, -4 },
{ 37417, 10, -4 },
{ 52785, 10, -4 },
{ -14673, 10, -4 },
{ -91, 10, -2 },
{ 331, 10, -2 },
{ 25261, 10, -4 },
{ 9138, 10, -4 },
{ 4514, 10, -3 },
{ -2279, 10, -3 },
{ -13766, 10, -4 },
{ 23708, 10, -4 },
{ 19678, 10, -4 },
{ -26841, 10, -4 },
{ -1562, 10, -3 },
{ 11923, 10, -4 },
{ 12262, 10, -4 },
{ -8389, 10, -4 },
{ -19684, 10, -4 },
{ -344, 10, -4 },
{ -9623, 10, -4 },
{ 20572, 10, -4 },
{ 4863, 10, -4 },
{ 2661, 10, -3 },
{ 51506, 10, -4 },
{ 33995, 10, -4 },
{ 18286, 10, -4 },
{ 34083, 10, -4 },
{ 58979, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
wavy,
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,
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,
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,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
4,
6,
7,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
27,
28,
29,
30,
31,
32,
33,
33,
34,
35,
35,
36,
39,
39,
40,
40,
41,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
50,
51,
52,
53,
54,
55,
56,
56,
57,
58,
58,
59,
59,
62,
63,
64,
65,
66,
66,
67,
68,
69,
70,
71,
75,
75,
76,
76,
77,
77,
78,
78,
79,
80,
83,
84,
85,
86
},
aid2 {
87,
88,
89,
90,
17,
18,
38,
15,
21,
16,
22,
15,
23,
16,
24,
16,
29,
33,
30,
34,
27,
35,
28,
36,
27,
31,
28,
32,
29,
31,
30,
32,
39,
40,
43,
44,
41,
42,
34,
45,
46,
36,
47,
48,
41,
51,
42,
52,
49,
50,
49,
53,
50,
54,
53,
55,
54,
55,
51,
56,
52,
57,
58,
59,
62,
63,
64,
65,
66,
57,
67,
68,
62,
64,
63,
65,
67,
68,
69,
70,
69,
70,
71,
72,
71,
72,
72,
83,
84,
85,
86,
79,
80,
81,
82,
81,
82,
87,
88,
89,
90
}
}
}
}
}
},
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 { 489, 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 4
},
{
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 0
},
{
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 4
},
{
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 '00000371E07F8000000000000000000000001830000183060C103C78
C183060800000001F400001C00000000000E08C11A043CC0D2081000A002346744008280203102
2008D820386498082062C0D1D1842408608000C8C8071080C00FC0000200001000008000040000
200001000008000000'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-(4-pyridyl)-1-[65-(4-pyridyliminomethyl)-5-pentatriacont
acyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,59.
014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,31.0
36,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65.03
7,74]tetraheptaconta-1(72),7(32),8,10(43),11,13,15,17,19(58),20(56),21(53),22,
24,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-hentr
iacontaenyl]methanimine"
},
{
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-pyridin-4-yl-1-[65-(pyridin-4-yliminomethyl)-5-pentatria
contacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013
,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,
31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,6
5.037,74]tetraheptaconta-1(72),7(32),8,10(43),11,13,15,17,19(58),20(56),21(53)
,22,24,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-h
entriacontaenyl]methanimine"
},
{
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-pyridin-4-yl-1-[65-(pyridin-4-yliminomethyl)-5-pe
ntatriacontacyclo[67.2.2.16,33.05,40.06,40.0<
SUP>7,32.08,42.09,30.010,43.011,60
.012,29.013,59.014,18.015,28
.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,31
.036,51.038,50.039,47.041,46
.044,61.045,63.048,64.049,54.055,64.057,62.063,65.037,74]tetraheptac
onta-1(72),7(32),8,10(43),11,13,15,17,19(58),20(56),21(53),22,24,26,28,30,33(7
4),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-hentriacontaenyl]meth
animine"
},
{
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-pyridin-4-yl-1-[65-(pyridin-4-yliminomethyl)-5-pentatria
contacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013
,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,
31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,6
5.037,74]tetraheptaconta-1(72),7(32),8,10(43),11,13,15,17,19(58),20(56),21(53)
,22,24,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-h
entriacontaenyl]methanimine"
},
{
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-pyridin-4-yl-1-[65-(pyridin-4-yliminomethyl)-5-pentatria
contacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013
,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,
31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,6
5.037,74]tetraheptaconta-1(72),7(32),8,10(43),11,13,15,17,19(58),20(56),21(53)
,22,24,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-h
entriacontaenyl]methanimine"
},
{
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 "4-pyridyl-[[5-(4-pyridyliminomethyl)-65-pentatriacontacycl
o[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,59.014,1
8.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,31.036,51
.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65.037,74]
tetraheptaconta-1(72),7(32),8,10(43),11,13,15,17,19(58),20(56),21(53),22,24,26
,28,30,33(74),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-hentriacon
taenyl]methylene]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C86H26N4/c1-3-21-5-7-22(8-6-21)4-2-14-82(20-90-24
-11-17-88-18-12-24)84-75-61-53-42-34-27-25-26-28-33(27)46(53)54-43-35(28)32-37
-30(26)39-38-29(25)36-31(34)40-47-55-44(36)49(38)59-60-50(39)45(37)56-48-41(32
)52(43)64-68-58(48)70-66(56)74(60)83-73(59)65(55)69-57(47)67(63(75)51(40)42)77
(84)71-72(78(68)85(82,84)76(64)62(54)61)80(70)86(83,79(69)71)81(83,13-1)19-89-
23-9-15-87-16-10-23/h5-12,15-20H,1-4,13-14H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PQHJGVDZLXPPKZ-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 { 155, 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 "1114.21574685"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C86H26N4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1115.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC2=CC=C(CCCC3(C45C36C7=C8C9=C3C%10=C%11C9=C9C%12=C%13C%
14=C%15C(=C6C8=C9%14)C6=C4C4=C8C5=C5C7=C3C3=C5C5=C8C7=C8C5=C5C3=C%10C3=C5C5=C8
C8=C9C5=C5C3=C%11C%12=C5C3=C%13C5%10C%15(C6=C6C4=C7C8=C6C5=C93)C%10(C1)C=NC1=C
C=NC=C1)C=NC1=CC=NC=C1)C=C2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC2=CC=C(CCCC3(C45C36C7=C8C9=C3C%10=C%11C9=C9C%12=C%13C%
14=C%15C(=C6C8=C9%14)C6=C4C4=C8C5=C5C7=C3C3=C5C5=C8C7=C8C5=C5C3=C%10C3=C5C5=C8
C8=C9C5=C5C3=C%11C%12=C5C3=C%13C5%10C%15(C6=C6C4=C7C8=C6C5=C93)C%10(C1)C=NC1=C
C=NC=C1)C=NC1=CC=NC=C1)C=C2"
},
{
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 { 505, 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 "1114.21574685"
}
},
count {
heavy-atom 90,
atom-chiral 3,
atom-chiral-def 0,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}