PC-Compounds ::= {
{
id {
id cid 16156042
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
26,
27,
28,
29,
30,
31,
31,
32,
33,
33,
34,
35,
36,
37,
37,
38,
38,
39,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
48,
49,
50,
51,
52,
53,
54,
54,
55,
56,
56,
57,
57,
58,
58,
58,
59,
59,
59,
60,
61,
62,
63,
64,
64,
65,
66,
67,
68,
69,
71,
71,
71,
72,
72,
72,
73,
73,
74,
74,
75,
75,
76,
76,
77,
77,
78,
78,
79,
80,
81,
81,
82,
82,
83,
83,
84,
84,
85,
85,
86,
86,
87,
87,
88,
88,
89,
89,
90,
90,
91,
92,
93,
93,
94,
94,
95,
95,
96,
96,
97,
98,
99,
99,
100,
100,
101,
101,
102,
102,
103,
104,
105,
105,
106,
106,
107,
107,
108,
108,
109,
110
},
aid2 {
35,
73,
36,
74,
6,
8,
9,
10,
5,
7,
11,
15,
7,
12,
16,
8,
17,
18,
23,
35,
24,
36,
13,
19,
14,
20,
13,
21,
14,
22,
14,
27,
31,
28,
32,
25,
33,
26,
34,
25,
29,
26,
30,
27,
29,
28,
30,
58,
111,
112,
59,
113,
114,
37,
38,
41,
42,
39,
40,
32,
43,
44,
34,
45,
46,
115,
116,
39,
49,
40,
50,
47,
48,
47,
51,
48,
52,
51,
53,
52,
53,
49,
54,
50,
55,
56,
57,
60,
61,
62,
63,
64,
55,
65,
66,
60,
62,
61,
63,
71,
117,
118,
72,
119,
120,
65,
66,
67,
68,
67,
68,
69,
70,
69,
70,
70,
75,
121,
122,
76,
123,
124,
81,
83,
82,
84,
77,
78,
79,
80,
79,
125,
80,
126,
127,
128,
85,
89,
86,
90,
87,
129,
88,
130,
91,
93,
92,
94,
91,
131,
92,
132,
95,
133,
96,
134,
99,
100,
97,
101,
98,
102,
97,
135,
98,
136,
105,
106,
103,
137,
104,
138,
103,
107,
104,
108,
139,
140,
109,
141,
110,
142,
109,
143,
110,
144,
145,
146
},
order {
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,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 7,
bottom 11,
below 15,
parity any,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 7,
bottom 12,
below 16,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 3,
top 6,
bottom 24,
below 36,
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,
143,
144,
145,
146
},
conformers {
{
x {
{ 71035, 10, -4 },
{ 135035, 10, -4 },
{ 108859, 10, -4 },
{ 86611, 10, -4 },
{ 95271, 10, -4 },
{ 1093, 10, -2 },
{ 86608, 10, -4 },
{ 117731, 10, -4 },
{ 95432, 10, -4 },
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{ 103932, 10, -4 },
{ 95271, 10, -4 },
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{ 112871, 10, -4 },
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{ 41269, 10, -4 },
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{ 35609, 10, -4 },
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{ 48693, 10, -4 },
{ 171103, 10, -4 },
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{ 16262, 10, -3 },
{ 38308, 10, -4 },
{ 171486, 10, -4 },
{ 25723, 10, -4 },
{ 145371, 10, -4 },
{ 24041, 10, -4 },
{ 162606, 10, -4 },
{ 2, 10, 0 },
{ 154073, 10, -4 },
{ 86436, 10, -4 },
{ 96918, 10, -4 },
{ 133215, 10, -4 },
{ 1243, 10, -2 },
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{ 96001, 10, -4 },
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{ 141532, 10, -4 },
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{ 143147, 10, -4 },
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{ 7602, 10, -3 },
{ 151886, 10, -4 },
{ 6728, 10, -3 },
{ 166261, 10, -4 },
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{ 51386, 10, -4 },
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{ 34779, 10, -4 },
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{ 23093, 10, -4 },
{ 140095, 10, -4 },
{ 20371, 10, -4 },
{ 16799, 10, -3 },
{ 1383, 10, -3 },
{ 154178, 10, -4 }
},
y {
{ -12124, 10, -4 },
{ 18588, 10, -4 },
{ 1474, 10, -3 },
{ -9699, 10, -4 },
{ -14699, 10, -4 },
{ 2473, 10, -3 },
{ -19704, 10, -4 },
{ 19352, 10, -4 },
{ 15716, 10, -4 },
{ 5647, 10, -4 },
{ 301, 10, -4 },
{ -9699, 10, -4 },
{ 5301, 10, -4 },
{ 301, 10, -4 },
{ -14768, 10, -4 },
{ -25114, 10, -4 },
{ 31838, 10, -4 },
{ 18146, 10, -4 },
{ 20993, 10, -4 },
{ 509, 10, -4 },
{ 5369, 10, -4 },
{ -15046, 10, -4 },
{ -28449, 10, -4 },
{ 15545, 10, -4 },
{ 3004, 10, -3 },
{ 7961, 10, -4 },
{ -2652, 10, -4 },
{ -26186, 10, -4 },
{ 15785, 10, -4 },
{ -9907, 10, -4 },
{ -25184, 10, -4 },
{ -30392, 10, -4 },
{ 33985, 10, -4 },
{ 15117, 10, -4 },
{ -11418, 10, -4 },
{ 23965, 10, -4 },
{ 33112, 10, -4 },
{ -11634, 10, -4 },
{ 18435, 10, -4 },
{ -18717, 10, -4 },
{ -7412, 10, -4 },
{ -36508, 10, -4 },
{ -25421, 10, -4 },
{ -40493, 10, -4 },
{ 33609, 10, -4 },
{ 6489, 10, -4 },
{ 11225, 10, -4 },
{ -28409, 10, -4 },
{ 32826, 10, -4 },
{ -3954, 10, -4 },
{ -17526, 10, -4 },
{ -43469, 10, -4 },
{ -35576, 10, -4 },
{ 2259, 10, -3 },
{ 12283, 10, -4 },
{ 1866, 10, -4 },
{ -53897, 10, -4 },
{ -34423, 10, -4 },
{ 8397, 10, -4 },
{ 30872, 10, -4 },
{ -45443, 10, -4 },
{ -22997, 10, -4 },
{ -50634, 10, -4 },
{ -4558, 10, -3 },
{ -1467, 10, -3 },
{ -67766, 10, -4 },
{ -3315, 10, -3 },
{ -51458, 10, -4 },
{ -39595, 10, -4 },
{ -61847, 10, -4 },
{ -36796, 10, -4 },
{ -1098, 10, -4 },
{ -3838, 10, -4 },
{ 23201, 10, -4 },
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{ -29966, 10, -4 },
{ -27148, 10, -4 },
{ -21711, 10, -4 },
{ -19273, 10, -4 },
{ -4598, 10, -4 },
{ 3311, 10, -3 },
{ 5052, 10, -4 },
{ 17816, 10, -4 },
{ 3646, 10, -4 },
{ 37789, 10, -4 },
{ 1337, 10, -3 },
{ 22228, 10, -4 },
{ -13622, 10, -4 },
{ 38425, 10, -4 },
{ 12975, 10, -4 },
{ 32117, 10, -4 },
{ 2866, 10, -4 },
{ 47782, 10, -4 },
{ -14402, 10, -4 },
{ 48419, 10, -4 },
{ -6157, 10, -4 },
{ 53097, 10, -4 },
{ 21607, 10, -4 },
{ 36919, 10, -4 },
{ 11362, 10, -4 },
{ 52796, 10, -4 },
{ 20795, 10, -4 },
{ 47328, 10, -4 },
{ -6943, 10, -4 },
{ 63008, 10, -4 },
{ 10212, 10, -4 },
{ 62714, 10, -4 },
{ 1156, 10, -4 },
{ 67766, 10, -4 },
{ -29654, 10, -4 },
{ -24081, 10, -4 },
{ 18119, 10, -4 },
{ 1028, 10, -3 },
{ -5843, 10, -4 },
{ 30159, 10, -4 },
{ -37771, 10, -4 },
{ -28747, 10, -4 },
{ 8727, 10, -4 },
{ 4697, 10, -4 },
{ -41822, 10, -4 },
{ -306, 10, -2 },
{ -3058, 10, -4 },
{ -2719, 10, -4 },
{ -34665, 10, -4 },
{ -2337, 10, -3 },
{ -24604, 10, -4 },
{ -15325, 10, -4 },
{ 5414, 10, -4 },
{ 11626, 10, -4 },
{ 18877, 10, -4 },
{ 18766, 10, -4 },
{ -18733, 10, -4 },
{ 35525, 10, -4 },
{ -19996, 10, -4 },
{ 51714, 10, -4 },
{ 27192, 10, -4 },
{ 33604, 10, -4 },
{ 25893, 10, -4 },
{ 5025, 10, -3 },
{ -12557, 10, -4 },
{ 66264, 10, -4 },
{ 15209, 10, -4 },
{ 65788, 10, -4 },
{ 551, 10, -4 },
{ 73965, 10, -4 }
},
style {
annotation {
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,
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 {
4,
5,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
25,
26,
27,
28,
29,
30,
31,
31,
32,
33,
33,
34,
37,
37,
38,
38,
39,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
48,
49,
50,
51,
52,
53,
54,
54,
55,
56,
56,
57,
57,
60,
61,
62,
63,
64,
64,
65,
66,
67,
68,
69,
73,
73,
74,
74,
75,
75,
76,
76,
77,
78,
81,
81,
82,
82,
83,
84,
85,
85,
86,
86,
87,
88,
89,
90,
91,
92,
93,
93,
94,
94,
95,
96,
97,
98,
99,
100,
101,
101,
102,
102,
105,
106,
107,
108
},
aid2 {
15,
16,
36,
13,
19,
14,
20,
13,
21,
14,
22,
14,
27,
31,
28,
32,
25,
33,
26,
34,
25,
29,
26,
30,
27,
29,
28,
30,
37,
38,
41,
42,
39,
40,
32,
43,
44,
34,
45,
46,
39,
49,
40,
50,
47,
48,
47,
51,
48,
52,
51,
53,
52,
53,
49,
54,
50,
55,
56,
57,
60,
61,
62,
63,
64,
55,
65,
66,
60,
62,
61,
63,
65,
66,
67,
68,
67,
68,
69,
70,
69,
70,
70,
81,
83,
82,
84,
77,
78,
79,
80,
79,
80,
85,
89,
86,
90,
87,
88,
91,
93,
92,
94,
91,
92,
95,
96,
99,
100,
97,
101,
98,
102,
97,
98,
105,
106,
103,
104,
103,
107,
104,
108,
109,
110,
109,
110
}
}
}
}
}
},
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 { 576, 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 2
},
{
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 '00000371F07F0000000000000000000000001830000183060C103060
C1830608000000C15400001C00000000000E08C1180430C0C2000000A002346344008200002002
0008880020648808202280919180200060800008C8071080C00FC8000240001200009000048000
240001000008000000'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-pyren-1-yl-1-[65-(pyren-1-yliminomethyl)-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-(1-pyrenyl)-1-[65-(1-pyrenyliminomethyl)-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 "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-pyren-1-yl-1-[65-(pyren-1-yliminomethyl)-5-pentat
riacontacyclo[67.2.2.16,33.05,40.06,40.0
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]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),3
4,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-hentriacontaenyl]methanim
ine"
},
{
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-pyren-1-yl-1-[65-(pyren-1-yliminomethyl)-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 "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-pyren-1-yl-1-[65-(pyren-1-yliminomethyl)-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 "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "pyren-1-yl-[[5-(pyren-1-yliminomethyl)-65-pentatriacontacy
clo[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,
51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65.037,7
4]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-hentriac
ontaenyl]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/C108H36N2/c1-7-33-15-17-37-21-25-41(39-23-19-35(9
-1)43(33)45(37)39)109-29-103-27-3-5-31-11-13-32(14-12-31)6-4-28-104(30-110-42-
26-22-38-18-16-34-8-2-10-36-20-24-40(42)46(38)44(34)36)106-97-83-75-64-56-49-4
7-48-50-55(49)68(75)76-65-57(50)54-59-52(48)61-60-51(47)58-53(56)62-69-77-66(5
8)71(60)81-82-72(61)67(59)78-70-63(54)74(65)86-90-80(70)92-88(78)96(82)105(103
)95(81)87(77)91-79(69)89(85(97)73(62)64)99(106)93-94(102(92)108(103,105)101(91
)93)100(90)107(104,106)98(86)84(76)83/h1-2,7-26,29-30H,3-6,27-28H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PJLNPAHORNWQLJ-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 { 239, 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 "1361.291203992"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C108H36N2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1361.4"
},
{
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
3C=CC4=CC=CC5=C4C3=C(C=C5)C=C1)C=NC1=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=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
3C=CC4=CC=CC5=C4C3=C(C=C5)C=C1)C=NC1=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=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 { 247, 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 "1360.287849157"
}
},
count {
heavy-atom 110,
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
}
}
}