PC-Compounds ::= {
{
id {
id cid 16155920
},
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
},
element {
o,
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,
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,
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,
25,
26,
26,
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,
56,
57,
57,
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,
79,
80,
80,
81,
81,
82,
82,
83,
83,
84,
84,
85,
86,
86,
87,
87,
88,
89,
89,
90,
90,
91,
92,
92,
93,
93,
94
},
aid2 {
36,
35,
73,
6,
7,
9,
10,
5,
8,
11,
15,
8,
12,
16,
7,
17,
18,
23,
35,
26,
36,
13,
19,
14,
20,
13,
21,
14,
22,
14,
27,
31,
28,
32,
24,
33,
25,
34,
24,
29,
25,
30,
27,
29,
28,
30,
56,
95,
96,
37,
38,
59,
97,
98,
41,
42,
39,
40,
32,
43,
44,
34,
45,
46,
99,
100,
39,
49,
40,
50,
47,
48,
47,
51,
48,
52,
51,
53,
52,
53,
49,
54,
50,
55,
57,
58,
60,
61,
62,
63,
64,
55,
65,
66,
71,
101,
102,
60,
62,
61,
63,
72,
103,
104,
65,
66,
67,
68,
67,
68,
69,
70,
69,
70,
70,
74,
105,
106,
75,
107,
108,
80,
81,
76,
77,
78,
79,
78,
109,
79,
110,
111,
112,
82,
84,
83,
113,
85,
86,
85,
114,
87,
115,
89,
88,
90,
88,
116,
92,
91,
117,
91,
93,
118,
94,
119,
94,
120,
121
},
order {
double,
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,
double,
double,
single,
single,
single,
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,
single,
single,
single,
double,
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,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 8,
bottom 11,
below 15,
parity any,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 8,
bottom 12,
below 16,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 3,
top 6,
bottom 23,
below 35,
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
},
conformers {
{
x {
{ 46492, 10, -4 },
{ 110492, 10, -4 },
{ 84316, 10, -4 },
{ 62068, 10, -4 },
{ 70729, 10, -4 },
{ 84758, 10, -4 },
{ 93189, 10, -4 },
{ 62066, 10, -4 },
{ 70889, 10, -4 },
{ 88328, 10, -4 },
{ 62068, 10, -4 },
{ 79389, 10, -4 },
{ 70729, 10, -4 },
{ 79389, 10, -4 },
{ 52968, 10, -4 },
{ 70889, 10, -4 },
{ 77012, 10, -4 },
{ 102306, 10, -4 },
{ 61909, 10, -4 },
{ 97389, 10, -4 },
{ 52968, 10, -4 },
{ 88328, 10, -4 },
{ 103032, 10, -4 },
{ 66858, 10, -4 },
{ 104751, 10, -4 },
{ 67975, 10, -4 },
{ 471, 10, -2 },
{ 8077, 10, -3 },
{ 52888, 10, -4 },
{ 97389, 10, -4 },
{ 52888, 10, -4 },
{ 61909, 10, -4 },
{ 113455, 10, -4 },
{ 112329, 10, -4 },
{ 102061, 10, -4 },
{ 56467, 10, -4 },
{ 56906, 10, -4 },
{ 110386, 10, -4 },
{ 42754, 10, -4 },
{ 102749, 10, -4 },
{ 37953, 10, -4 },
{ 82552, 10, -4 },
{ 42579, 10, -4 },
{ 64681, 10, -4 },
{ 101761, 10, -4 },
{ 118262, 10, -4 },
{ 35156, 10, -4 },
{ 99229, 10, -4 },
{ 90088, 10, -4 },
{ 117503, 10, -4 },
{ 35945, 10, -4 },
{ 74725, 10, -4 },
{ 44894, 10, -4 },
{ 129321, 10, -4 },
{ 127077, 10, -4 },
{ 110798, 10, -4 },
{ 30892, 10, -4 },
{ 77114, 10, -4 },
{ 76676, 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 },
{ 115407, 10, -4 },
{ 86961, 10, -4 },
{ 119365, 10, -4 },
{ 116219, 10, -4 },
{ 974, 10, -2 },
{ 11312, 10, -3 },
{ 109672, 10, -4 },
{ 106543, 10, -4 },
{ 103396, 10, -4 },
{ 119742, 10, -4 },
{ 127693, 10, -4 },
{ 12858, 10, -3 },
{ 136575, 10, -4 },
{ 111271, 10, -4 },
{ 137317, 10, -4 },
{ 128948, 10, -4 },
{ 111639, 10, -4 },
{ 120477, 10, -4 },
{ 14656, 10, -3 },
{ 138077, 10, -4 },
{ 146943, 10, -4 },
{ 120829, 10, -4 },
{ 138064, 10, -4 },
{ 12953, 10, -3 },
{ 108673, 10, -4 },
{ 99757, 10, -4 },
{ 61893, 10, -4 },
{ 72375, 10, -4 },
{ 102335, 10, -4 },
{ 59181, 10, -4 },
{ 116989, 10, -4 },
{ 105823, 10, -4 },
{ 71458, 10, -4 },
{ 79172, 10, -4 },
{ 121289, 10, -4 },
{ 109422, 10, -4 },
{ 83331, 10, -4 },
{ 87204, 10, -4 },
{ 118604, 10, -4 },
{ 104891, 10, -4 },
{ 110587, 10, -4 },
{ 98481, 10, -4 },
{ 127343, 10, -4 },
{ 141719, 10, -4 },
{ 105792, 10, -4 },
{ 106387, 10, -4 },
{ 151799, 10, -4 },
{ 152412, 10, -4 },
{ 115553, 10, -4 },
{ 143448, 10, -4 },
{ 129636, 10, -4 }
},
y {
{ -12124, 10, -4 },
{ 18588, 10, -4 },
{ 1474, 10, -3 },
{ -9699, 10, -4 },
{ -14699, 10, -4 },
{ 2473, 10, -3 },
{ 19352, 10, -4 },
{ -19704, 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 },
{ 15545, 10, -4 },
{ 3004, 10, -3 },
{ 7961, 10, -4 },
{ -28449, 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 },
{ 23965, 10, -4 },
{ -11418, 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 },
{ 8397, 10, -4 },
{ 1866, 10, -4 },
{ -53897, 10, -4 },
{ -34423, 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 },
{ -1098, 10, -4 },
{ -36796, 10, -4 },
{ 23201, 10, -4 },
{ -11622, 10, -4 },
{ -35238, 10, -4 },
{ -21711, 10, -4 },
{ -19273, 10, -4 },
{ -29966, 10, -4 },
{ -27148, 10, -4 },
{ 3311, 10, -3 },
{ 17816, 10, -4 },
{ 37789, 10, -4 },
{ 22228, 10, -4 },
{ 38425, 10, -4 },
{ 32117, 10, -4 },
{ 47782, 10, -4 },
{ 48419, 10, -4 },
{ 53097, 10, -4 },
{ 36919, 10, -4 },
{ 52796, 10, -4 },
{ 47328, 10, -4 },
{ 63008, 10, -4 },
{ 62714, 10, -4 },
{ 67766, 10, -4 },
{ 18119, 10, -4 },
{ 1028, 10, -3 },
{ -29654, 10, -4 },
{ -24081, 10, -4 },
{ 30159, 10, -4 },
{ -5843, 10, -4 },
{ 8727, 10, -4 },
{ 4697, 10, -4 },
{ -37771, 10, -4 },
{ -28747, 10, -4 },
{ -3058, 10, -4 },
{ -2719, 10, -4 },
{ -41822, 10, -4 },
{ -306, 10, -2 },
{ -24604, 10, -4 },
{ -15325, 10, -4 },
{ -34665, 10, -4 },
{ -2337, 10, -3 },
{ 11626, 10, -4 },
{ 18766, 10, -4 },
{ 35525, 10, -4 },
{ 51714, 10, -4 },
{ 33604, 10, -4 },
{ 5025, 10, -3 },
{ 66264, 10, -4 },
{ 65788, 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
},
aid1 {
4,
5,
7,
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,
24,
25,
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,
57,
57,
58,
58,
60,
61,
62,
63,
64,
64,
65,
66,
67,
68,
69,
73,
73,
74,
74,
75,
75,
76,
77,
80,
80,
81,
82,
82,
83,
84,
85,
86,
86,
87,
88,
89,
90,
90,
92,
93
},
aid2 {
15,
16,
35,
13,
19,
14,
20,
13,
21,
14,
22,
14,
27,
31,
28,
32,
24,
33,
25,
34,
24,
29,
25,
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,
57,
58,
60,
61,
62,
63,
64,
55,
65,
66,
60,
62,
61,
63,
65,
66,
67,
68,
67,
68,
69,
70,
69,
70,
70,
80,
81,
76,
77,
78,
79,
78,
79,
82,
84,
83,
85,
86,
85,
87,
89,
88,
90,
88,
92,
91,
91,
93,
94,
94
}
}
}
}
}
},
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 { 513, 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 3
},
{
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 '00000371E07E2000000000000000000000001830000183060C103060
C1830608000000C15400001E00000000000E08E1980630C0C2000000A8023C73C4008200002002
0008880120648808203280919180200060800008C8071888C08FC8000240001200009000048000
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 "5-(pyren-1-yliminomethyl)pentatriacontacyclo[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.
041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65.037,74]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-hentriacontaene-65-carbal
dehyde"
},
{
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 "5-(1-pyrenyliminomethyl)-65-pentatriacontacyclo[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,
47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65.037,74]tetraheptaco
nta-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-hentriacontaenecarboxa
ldehyde"
},
{
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 "5-(pyren-1-yliminomethyl)pentatriacontacyclo[67.2.2.1
6,33.05,40.06,40.07,32.08,42
.09,30.010,43.011,60.012,29.0
13,59.014,18.015,28.016,25.017,22<
/SUP>.019,58.020,56.021,53.023,52.
024,35.026,34.027,31.036,51.0
38,50.039,47.041,46.044,61.045,63<
/SUP>.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-hentriacontaene-65-carbaldehyde"
},
{
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 "5-(pyren-1-yliminomethyl)pentatriacontacyclo[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.
041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65.037,74]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-hentriacontaene-65-carbal
dehyde"
},
{
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 "5-(pyren-1-yliminomethyl)pentatriacontacyclo[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.
041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65.037,74]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-hentriacontaene-65-carbal
dehyde"
},
{
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 "5-(pyren-1-yliminomethyl)pentatriacontacyclo[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.
041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65.037,74]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-hentriacontaene-65-carbal
dehyde"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C92H27NO/c94-21-88-19-3-5-23-10-8-22(9-11-23)4-2-
18-87(20-93-28-17-15-26-13-12-24-6-1-7-25-14-16-27(28)30(26)29(24)25)89-79-65-
55-44-35-31-32-34-39-33(31)40-37-42(35)50(55)61-53-46(37)57-48(40)59-52(39)60-
49-41(34)38-43-36(32)45(44)56-51(43)62-54-47(38)58(49)72-76-64(54)74(70(62)80(
89)66(56)65)84-78-77-83(90(84,87)89)73(69(61)79)63(53)75-71(57)81-67(59)68(60)
82(72)92(88,86(76)78)91(81,88)85(75)77/h1,6-17,20-21H,2-5,18-19H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WVGXJQHPUVVYLA-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 { 189, 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 "1161.209264485"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C92H27NO"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1162.2"
},
{
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=O)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=O)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 { 294, 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 "1161.209264485"
}
},
count {
heavy-atom 94,
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
}
}
}