PC-Compounds ::= {
{
id {
id cid 16156610
},
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,
29,
30,
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,
54,
55,
55,
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,
8,
9,
10,
5,
7,
11,
15,
7,
12,
16,
8,
17,
18,
23,
35,
26,
36,
13,
19,
14,
20,
13,
21,
14,
22,
14,
27,
29,
28,
30,
24,
33,
25,
34,
24,
31,
25,
32,
27,
31,
28,
32,
54,
95,
96,
37,
38,
59,
97,
98,
41,
42,
30,
43,
44,
39,
40,
34,
45,
46,
99,
100,
39,
49,
40,
50,
47,
48,
47,
51,
48,
52,
51,
53,
52,
53,
49,
55,
50,
56,
57,
58,
60,
61,
62,
63,
64,
71,
101,
102,
56,
65,
66,
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,
single,
double,
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,
single,
single,
single,
double,
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 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 26,
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
},
conformers {
{
x {
{ 135035, 10, -4 },
{ 71035, 10, -4 },
{ 108859, 10, -4 },
{ 86611, 10, -4 },
{ 95271, 10, -4 },
{ 1093, 10, -2 },
{ 86608, 10, -4 },
{ 117731, 10, -4 },
{ 95432, 10, -4 },
{ 112871, 10, -4 },
{ 86611, 10, -4 },
{ 103932, 10, -4 },
{ 95271, 10, -4 },
{ 103932, 10, -4 },
{ 77511, 10, -4 },
{ 95432, 10, -4 },
{ 101554, 10, -4 },
{ 126849, 10, -4 },
{ 86451, 10, -4 },
{ 121932, 10, -4 },
{ 77511, 10, -4 },
{ 112871, 10, -4 },
{ 92518, 10, -4 },
{ 91401, 10, -4 },
{ 129293, 10, -4 },
{ 127575, 10, -4 },
{ 71643, 10, -4 },
{ 105312, 10, -4 },
{ 77431, 10, -4 },
{ 86451, 10, -4 },
{ 77431, 10, -4 },
{ 121932, 10, -4 },
{ 137997, 10, -4 },
{ 136872, 10, -4 },
{ 8101, 10, -3 },
{ 126604, 10, -4 },
{ 81449, 10, -4 },
{ 134928, 10, -4 },
{ 67297, 10, -4 },
{ 127291, 10, -4 },
{ 62496, 10, -4 },
{ 107094, 10, -4 },
{ 67122, 10, -4 },
{ 89224, 10, -4 },
{ 126304, 10, -4 },
{ 142804, 10, -4 },
{ 59698, 10, -4 },
{ 123772, 10, -4 },
{ 11463, 10, -3 },
{ 142046, 10, -4 },
{ 60487, 10, -4 },
{ 99267, 10, -4 },
{ 69437, 10, -4 },
{ 101219, 10, -4 },
{ 153863, 10, -4 },
{ 151619, 10, -4 },
{ 55434, 10, -4 },
{ 101657, 10, -4 },
{ 135341, 10, -4 },
{ 61816, 10, -4 },
{ 108522, 10, -4 },
{ 5193, 10, -3 },
{ 91632, 10, -4 },
{ 72529, 10, -4 },
{ 44542, 10, -4 },
{ 89628, 10, -4 },
{ 51654, 10, -4 },
{ 81194, 10, -4 },
{ 61286, 10, -4 },
{ 81088, 10, -4 },
{ 111503, 10, -4 },
{ 139949, 10, -4 },
{ 65436, 10, -4 },
{ 121942, 10, -4 },
{ 140761, 10, -4 },
{ 131085, 10, -4 },
{ 127939, 10, -4 },
{ 137663, 10, -4 },
{ 134214, 10, -4 },
{ 55548, 10, -4 },
{ 69831, 10, -4 },
{ 49888, 10, -4 },
{ 64431, 10, -4 },
{ 51238, 10, -4 },
{ 54522, 10, -4 },
{ 39919, 10, -4 },
{ 41269, 10, -4 },
{ 35609, 10, -4 },
{ 48693, 10, -4 },
{ 33892, 10, -4 },
{ 38308, 10, -4 },
{ 25723, 10, -4 },
{ 24041, 10, -4 },
{ 2, 10, 0 },
{ 86436, 10, -4 },
{ 96918, 10, -4 },
{ 133215, 10, -4 },
{ 1243, 10, -2 },
{ 83723, 10, -4 },
{ 126877, 10, -4 },
{ 96001, 10, -4 },
{ 103714, 10, -4 },
{ 141532, 10, -4 },
{ 130365, 10, -4 },
{ 107874, 10, -4 },
{ 111747, 10, -4 },
{ 145831, 10, -4 },
{ 133965, 10, -4 },
{ 135129, 10, -4 },
{ 123023, 10, -4 },
{ 143147, 10, -4 },
{ 129434, 10, -4 },
{ 7602, 10, -3 },
{ 6728, 10, -3 },
{ 54748, 10, -4 },
{ 38597, 10, -4 },
{ 51386, 10, -4 },
{ 34779, 10, -4 },
{ 23093, 10, -4 },
{ 20371, 10, -4 },
{ 1383, 10, -3 }
},
y {
{ 35478, 10, -4 },
{ 4767, 10, -4 },
{ 3163, 10, -3 },
{ 7191, 10, -4 },
{ 2191, 10, -4 },
{ 4162, 10, -3 },
{ -2813, 10, -4 },
{ 36243, 10, -4 },
{ 32606, 10, -4 },
{ 22538, 10, -4 },
{ 17191, 10, -4 },
{ 7191, 10, -4 },
{ 22191, 10, -4 },
{ 17191, 10, -4 },
{ 2123, 10, -4 },
{ -8224, 10, -4 },
{ 48728, 10, -4 },
{ 35036, 10, -4 },
{ 37884, 10, -4 },
{ 17399, 10, -4 },
{ 2226, 10, -3 },
{ 1845, 10, -4 },
{ -11558, 10, -4 },
{ 4693, 10, -3 },
{ 24851, 10, -4 },
{ 32435, 10, -4 },
{ 14239, 10, -4 },
{ -9295, 10, -4 },
{ -8293, 10, -4 },
{ -13501, 10, -4 },
{ 32676, 10, -4 },
{ 6983, 10, -4 },
{ 50875, 10, -4 },
{ 32007, 10, -4 },
{ 5473, 10, -4 },
{ 40856, 10, -4 },
{ 50003, 10, -4 },
{ 5256, 10, -4 },
{ 35325, 10, -4 },
{ -1826, 10, -4 },
{ 9478, 10, -4 },
{ -19617, 10, -4 },
{ -853, 10, -3 },
{ -23603, 10, -4 },
{ 505, 10, -2 },
{ 23379, 10, -4 },
{ 28116, 10, -4 },
{ -11519, 10, -4 },
{ 49716, 10, -4 },
{ 12936, 10, -4 },
{ -636, 10, -4 },
{ -26578, 10, -4 },
{ -18685, 10, -4 },
{ -17532, 10, -4 },
{ 39481, 10, -4 },
{ 29174, 10, -4 },
{ 18756, 10, -4 },
{ -37006, 10, -4 },
{ 25287, 10, -4 },
{ 47762, 10, -4 },
{ -28552, 10, -4 },
{ -6106, 10, -4 },
{ -33744, 10, -4 },
{ -28689, 10, -4 },
{ 222, 10, -3 },
{ -50875, 10, -4 },
{ -16259, 10, -4 },
{ -34568, 10, -4 },
{ -22705, 10, -4 },
{ -44957, 10, -4 },
{ -19905, 10, -4 },
{ 15792, 10, -4 },
{ 13053, 10, -4 },
{ -18347, 10, -4 },
{ 5269, 10, -4 },
{ -13075, 10, -4 },
{ -10258, 10, -4 },
{ -4821, 10, -4 },
{ -2383, 10, -4 },
{ 12292, 10, -4 },
{ 21943, 10, -4 },
{ 20536, 10, -4 },
{ 30261, 10, -4 },
{ 3268, 10, -4 },
{ 29865, 10, -4 },
{ 19757, 10, -4 },
{ 2489, 10, -4 },
{ 10733, 10, -4 },
{ 38498, 10, -4 },
{ 28252, 10, -4 },
{ 37686, 10, -4 },
{ 9948, 10, -4 },
{ 27103, 10, -4 },
{ 18047, 10, -4 },
{ -12764, 10, -4 },
{ -7191, 10, -4 },
{ 35009, 10, -4 },
{ 27171, 10, -4 },
{ 11047, 10, -4 },
{ 4705, 10, -3 },
{ -20881, 10, -4 },
{ -11857, 10, -4 },
{ 25617, 10, -4 },
{ 21588, 10, -4 },
{ -24932, 10, -4 },
{ -1371, 10, -3 },
{ 13832, 10, -4 },
{ 14172, 10, -4 },
{ -17775, 10, -4 },
{ -6479, 10, -4 },
{ -7713, 10, -4 },
{ 1565, 10, -4 },
{ 22304, 10, -4 },
{ 35767, 10, -4 },
{ -1843, 10, -4 },
{ -3106, 10, -4 },
{ 44082, 10, -4 },
{ 42784, 10, -4 },
{ 4333, 10, -4 },
{ 32099, 10, -4 },
{ 17442, 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,
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,
24,
25,
27,
28,
29,
29,
30,
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,
55,
55,
56,
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,
36,
13,
19,
14,
20,
13,
21,
14,
22,
14,
27,
29,
28,
30,
24,
33,
25,
34,
24,
31,
25,
32,
27,
31,
28,
32,
37,
38,
41,
42,
30,
43,
44,
39,
40,
34,
45,
46,
39,
49,
40,
50,
47,
48,
47,
51,
48,
52,
51,
53,
52,
53,
49,
55,
50,
56,
57,
58,
60,
61,
62,
63,
64,
56,
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[67.2.2.19,12.
05,30.06,30.06,52.07,20.08,51.010,49.011,46.013,17.014,45.015,38.016,24.018,22
.021,29.023,27.025,37.026,34.028,32.031,54.033,56.035,57.036,40.039,44.041,58.
042,60.043,47.048,61.050,62.053,63.055,64.059,64.059,65.019,74]tetraheptaconta
-1(72),7,9(74),10(49),11,13(17),14,16(24),18(22),19,21(29),23(27),25,28(32),31
(54),33,35(57),36(40),37,39(44),41(58),42(60),43(47),45,48(61),50,52,55,62,69(
73),70-hentriacontaene-65-carbaldehyde"
},
{
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[67.2.2.19,
12.05,30.06,30.06,52.07,20.08,51.010,49.011,46.013,17.014,45.015,38.016,24.018
,22.021,29.023,27.025,37.026,34.028,32.031,54.033,56.035,57.036,40.039,44.041,
58.042,60.043,47.048,61.050,62.053,63.055,64.059,64.059,65.019,74]tetraheptaco
nta-1(72),7,9(74),10(49),11,13(17),14,16(24),18(22),19,21(29),23(27),25,28(32)
,31(54),33,35(57),36(40),37,39(44),41(58),42(60),43(47),45,48(61),50,52,55,62,
69(73),70-hentriacontaenecarboxaldehyde"
},
{
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
9,12.05,30.06,30.06,52.07,20
.08,51.010,49.011,46.013,17.0
14,45.015,38.016,24.018,22.021,29<
/SUP>.023,27.025,37.026,34.028,32.
031,54.033,56.035,57.036,40.0
39,44.041,58.042,60.043,47.048,61<
/SUP>.050,62.053,63.055,64.059,64.
059,65.019,74]tetraheptaconta-1(72),7,9(74),10(49),11,13
(17),14,16(24),18(22),19,21(29),23(27),25,28(32),31(54),33,35(57),36(40),37,39
(44),41(58),42(60),43(47),45,48(61),50,52,55,62,69(73),70-hentriacontaene-65-c
arbaldehyde"
},
{
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[67.2.2.19,12.
05,30.06,30.06,52.07,20.08,51.010,49.011,46.013,17.014,45.015,38.016,24.018,22
.021,29.023,27.025,37.026,34.028,32.031,54.033,56.035,57.036,40.039,44.041,58.
042,60.043,47.048,61.050,62.053,63.055,64.059,64.059,65.019,74]tetraheptaconta
-1(72),7,9(74),10(49),11,13(17),14,16(24),18(22),19,21(29),23(27),25,28(32),31
(54),33,35(57),36(40),37,39(44),41(58),42(60),43(47),45,48(61),50,52,55,62,69(
73),70-hentriacontaene-65-carbaldehyde"
},
{
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[67.2.2.19,12.
05,30.06,30.06,52.07,20.08,51.010,49.011,46.013,17.014,45.015,38.016,24.018,22
.021,29.023,27.025,37.026,34.028,32.031,54.033,56.035,57.036,40.039,44.041,58.
042,60.043,47.048,61.050,62.053,63.055,64.059,64.059,65.019,74]tetraheptaconta
-1(72),7,9(74),10(49),11,13(17),14,16(24),18(22),19,21(29),23(27),25,28(32),31
(54),33,35(57),36(40),37,39(44),41(58),42(60),43(47),45,48(61),50,52,55,62,69(
73),70-hentriacontaene-65-carbaldehyde"
},
{
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[67.2.2.19,12.
05,30.06,30.06,52.07,20.08,51.010,49.011,46.013,17.014,45.015,38.016,24.018,22
.021,29.023,27.025,37.026,34.028,32.031,54.033,56.035,57.036,40.039,44.041,58.
042,60.043,47.048,61.050,62.053,63.055,64.059,64.059,65.019,74]tetraheptaconta
-1(72),7,9(74),10(49),11,13(17),14,16(24),18(22),19,21(29),23(27),25,28(32),31
(54),33,35(57),36(40),37,39(44),41(58),42(60),43(47),45,48(61),50,52,55,62,69(
73),70-hentriacontaene-65-carbaldehyde"
},
{
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-
59-48-40-33-31-32-34-39(33)52(59)60-49-41(34)38-43-36(32)45-44-35(31)42-37(40)
46-53-61-50(42)55(44)67-68-56(45)51(43)62-54-47(38)58(49)70-74-64(54)76-72(62)
82(68)91(88)81(67)71(61)75-63(53)73(69(79)57(46)48)83(89)77-78(86(76)92(88,91)
85(75)77)84(74)90(87,89)80(70)66(60)65/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 "GULZBSWUCVOUIN-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%11C%12=C%13C%14=C%
15C%16=C%13C%13=C%17C%12=C%10C%10=C9C9=C7C7=C%12C%18=C%19C%20=C%21C(=C%16C%16=
C%21C%18=C%18C%12%12C9(C%10=C%17C%18=C%16%13)C%12(C1)C=NC1=C9C=CC%10=CC=CC%12=
C%10C9=C(C=C%12)C=C1)C1=C%15C9=C%10C%14=C%11C%11=C%10C(=C4C8=C%113)C3=C5C(=C%2
0C1=C93)C%19=C67)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%11C%12=C%13C%14=C%
15C%16=C%13C%13=C%17C%12=C%10C%10=C9C9=C7C7=C%12C%18=C%19C%20=C%21C(=C%16C%16=
C%21C%18=C%18C%12%12C9(C%10=C%17C%18=C%16%13)C%12(C1)C=NC1=C9C=CC%10=CC=CC%12=
C%10C9=C(C=C%12)C=C1)C1=C%15C9=C%10C%14=C%11C%11=C%10C(=C4C8=C%113)C3=C5C(=C%2
0C1=C93)C%19=C67)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
}
}
}