PC-Compounds ::= {
{
id {
id cid 16156413
},
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
},
element {
o,
o,
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,
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,
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,
87,
88,
88,
89,
89,
90,
90,
93,
93,
93,
94,
94,
94
},
aid2 {
91,
93,
92,
94,
37,
75,
38,
76,
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,
95,
96,
61,
97,
98,
39,
40,
43,
44,
41,
42,
34,
45,
46,
36,
47,
48,
99,
100,
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,
101,
102,
74,
103,
104,
67,
68,
69,
70,
69,
70,
71,
72,
71,
72,
72,
77,
105,
106,
78,
107,
108,
83,
84,
85,
86,
79,
80,
81,
82,
81,
109,
82,
110,
111,
112,
87,
113,
88,
114,
89,
115,
90,
116,
91,
117,
91,
118,
92,
119,
92,
120,
121,
122,
123,
124,
125,
126
},
order {
single,
single,
single,
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,
double,
single,
single,
single,
double,
single,
single,
single,
single,
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,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126
},
conformers {
{
x {
{ 29975, 10, -4 },
{ 15186, 10, -3 },
{ 5237, 10, -3 },
{ 11637, 10, -3 },
{ 90194, 10, -4 },
{ 67946, 10, -4 },
{ 76606, 10, -4 },
{ 90635, 10, -4 },
{ 67944, 10, -4 },
{ 99066, 10, -4 },
{ 76767, 10, -4 },
{ 94206, 10, -4 },
{ 67946, 10, -4 },
{ 85267, 10, -4 },
{ 76606, 10, -4 },
{ 85267, 10, -4 },
{ 58846, 10, -4 },
{ 76767, 10, -4 },
{ 8289, 10, -3 },
{ 108184, 10, -4 },
{ 67787, 10, -4 },
{ 103267, 10, -4 },
{ 58846, 10, -4 },
{ 94206, 10, -4 },
{ 73853, 10, -4 },
{ 10891, 10, -3 },
{ 72736, 10, -4 },
{ 110629, 10, -4 },
{ 52978, 10, -4 },
{ 86647, 10, -4 },
{ 58766, 10, -4 },
{ 103267, 10, -4 },
{ 58766, 10, -4 },
{ 67787, 10, -4 },
{ 119333, 10, -4 },
{ 118207, 10, -4 },
{ 62345, 10, -4 },
{ 107939, 10, -4 },
{ 62784, 10, -4 },
{ 116263, 10, -4 },
{ 48632, 10, -4 },
{ 108627, 10, -4 },
{ 43831, 10, -4 },
{ 8843, 10, -3 },
{ 48457, 10, -4 },
{ 70559, 10, -4 },
{ 107639, 10, -4 },
{ 12414, 10, -3 },
{ 41033, 10, -4 },
{ 105107, 10, -4 },
{ 95965, 10, -4 },
{ 123381, 10, -4 },
{ 41823, 10, -4 },
{ 80602, 10, -4 },
{ 50772, 10, -4 },
{ 135199, 10, -4 },
{ 132954, 10, -4 },
{ 3677, 10, -3 },
{ 82992, 10, -4 },
{ 82554, 10, -4 },
{ 116676, 10, -4 },
{ 43151, 10, -4 },
{ 89858, 10, -4 },
{ 33265, 10, -4 },
{ 72967, 10, -4 },
{ 53864, 10, -4 },
{ 25878, 10, -4 },
{ 70963, 10, -4 },
{ 32989, 10, -4 },
{ 62529, 10, -4 },
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{ 62423, 10, -4 },
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{ 46771, 10, -4 },
{ 125243, 10, -4 },
{ 103277, 10, -4 },
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{ 109274, 10, -4 },
{ 11242, 10, -3 },
{ 11555, 10, -3 },
{ 118998, 10, -4 },
{ 36796, 10, -4 },
{ 51148, 10, -4 },
{ 125684, 10, -4 },
{ 133674, 10, -4 },
{ 31197, 10, -4 },
{ 45549, 10, -4 },
{ 134557, 10, -4 },
{ 142546, 10, -4 },
{ 35574, 10, -4 },
{ 142988, 10, -4 },
{ 2, 10, 0 },
{ 152302, 10, -4 },
{ 67771, 10, -4 },
{ 78253, 10, -4 },
{ 11455, 10, -3 },
{ 105635, 10, -4 },
{ 65058, 10, -4 },
{ 108213, 10, -4 },
{ 77336, 10, -4 },
{ 85049, 10, -4 },
{ 122867, 10, -4 },
{ 1117, 10, -2 },
{ 89209, 10, -4 },
{ 93082, 10, -4 },
{ 127167, 10, -4 },
{ 1153, 10, -2 },
{ 104359, 10, -4 },
{ 116464, 10, -4 },
{ 110769, 10, -4 },
{ 124482, 10, -4 },
{ 34083, 10, -4 },
{ 57332, 10, -4 },
{ 120457, 10, -4 },
{ 1334, 10, -2 },
{ 25013, 10, -4 },
{ 48262, 10, -4 },
{ 13483, 10, -3 },
{ 147773, 10, -4 },
{ 19562, 10, -4 },
{ 13816, 10, -4 },
{ 20438, 10, -4 },
{ 158496, 10, -4 },
{ 152575, 10, -4 },
{ 146108, 10, -4 }
},
y {
{ 31388, 10, -4 },
{ 47407, 10, -4 },
{ -1755, 10, -4 },
{ 28956, 10, -4 },
{ 25108, 10, -4 },
{ 669, 10, -4 },
{ -4331, 10, -4 },
{ 35098, 10, -4 },
{ -9335, 10, -4 },
{ 29721, 10, -4 },
{ 26084, 10, -4 },
{ 16016, 10, -4 },
{ 10669, 10, -4 },
{ 669, 10, -4 },
{ 15669, 10, -4 },
{ 10669, 10, -4 },
{ -4399, 10, -4 },
{ -14746, 10, -4 },
{ 42206, 10, -4 },
{ 28514, 10, -4 },
{ 31362, 10, -4 },
{ 10877, 10, -4 },
{ 15738, 10, -4 },
{ -4678, 10, -4 },
{ -18081, 10, -4 },
{ 25913, 10, -4 },
{ 40408, 10, -4 },
{ 18329, 10, -4 },
{ 7717, 10, -4 },
{ -15818, 10, -4 },
{ 26154, 10, -4 },
{ 461, 10, -4 },
{ -14816, 10, -4 },
{ -20024, 10, -4 },
{ 44353, 10, -4 },
{ 25485, 10, -4 },
{ -105, 10, -3 },
{ 34334, 10, -4 },
{ 4348, 10, -3 },
{ -1266, 10, -4 },
{ 28803, 10, -4 },
{ -8349, 10, -4 },
{ 2956, 10, -4 },
{ -2614, 10, -3 },
{ -15052, 10, -4 },
{ -30125, 10, -4 },
{ 43978, 10, -4 },
{ 16857, 10, -4 },
{ 21593, 10, -4 },
{ -18041, 10, -4 },
{ 43194, 10, -4 },
{ 6414, 10, -4 },
{ -7158, 10, -4 },
{ -331, 10, -2 },
{ -25207, 10, -4 },
{ 32959, 10, -4 },
{ 22651, 10, -4 },
{ 12234, 10, -4 },
{ -43528, 10, -4 },
{ -24055, 10, -4 },
{ 18765, 10, -4 },
{ 4124, 10, -3 },
{ -35074, 10, -4 },
{ -12628, 10, -4 },
{ -40266, 10, -4 },
{ -35211, 10, -4 },
{ -4302, 10, -4 },
{ -57397, 10, -4 },
{ -22782, 10, -4 },
{ -4109, 10, -3 },
{ -29227, 10, -4 },
{ -51479, 10, -4 },
{ -26428, 10, -4 },
{ 927, 10, -3 },
{ 653, 10, -3 },
{ 33569, 10, -4 },
{ -2487, 10, -3 },
{ -1253, 10, -4 },
{ -1678, 10, -3 },
{ -19597, 10, -4 },
{ -8905, 10, -4 },
{ -11343, 10, -4 },
{ 5825, 10, -4 },
{ 15522, 10, -4 },
{ 43559, 10, -4 },
{ 28191, 10, -4 },
{ 14111, 10, -4 },
{ 23808, 10, -4 },
{ 48172, 10, -4 },
{ 32804, 10, -4 },
{ 23102, 10, -4 },
{ 42794, 10, -4 },
{ 30682, 10, -4 },
{ 57397, 10, -4 },
{ -19286, 10, -4 },
{ -13713, 10, -4 },
{ 28487, 10, -4 },
{ 20649, 10, -4 },
{ 4525, 10, -4 },
{ 40527, 10, -4 },
{ -27403, 10, -4 },
{ -18379, 10, -4 },
{ 19095, 10, -4 },
{ 15066, 10, -4 },
{ -31454, 10, -4 },
{ -20232, 10, -4 },
{ 731, 10, -3 },
{ 7649, 10, -4 },
{ -13002, 10, -4 },
{ -24297, 10, -4 },
{ -4957, 10, -4 },
{ -14236, 10, -4 },
{ 25, 10, -3 },
{ 1596, 10, -3 },
{ 46893, 10, -4 },
{ 21997, 10, -4 },
{ 13673, 10, -4 },
{ 29383, 10, -4 },
{ 54366, 10, -4 },
{ 2947, 10, -3 },
{ 36867, 10, -4 },
{ 30245, 10, -4 },
{ 24498, 10, -4 },
{ 57124, 10, -4 },
{ 63591, 10, -4 },
{ 57671, 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
},
aid1 {
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,
87,
88,
89,
90
},
aid2 {
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,
91,
91,
92,
92
}
}
}
}
}
},
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 { 501, 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 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 '00000371F07F3000000000000000000000001830000183060C103060
C1830608000000015400001E00000000000E0CC1980632C6C2000400A002346344008208002022
00088800266C880C262284B19B80302064C01108E807B0C0C00FC0400200001000008080040000
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-methoxyphenyl)-1-[65-[(4-methoxyphenyl)iminomethyl]-5
-pentatriacontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.
012,29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.0
26,34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.05
7,62.063,65.037,74]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),59,6
9(73),70-hentriacontaenyl]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-(4-methoxyphenyl)-1-[65-[(4-methoxyphenyl)iminomethyl]-5
-pentatriacontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.
012,29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.0
26,34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.05
7,62.063,65.037,74]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),59,6
9(73),70-hentriacontaenyl]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-(4-methoxyphenyl)-1-[65-[(4-methoxyphenyl)iminome
thyl]-5-pentatriacontacyclo[67.2.2.16,33.05,40.06,4
0.07,32.08,42.09,30.010,43.0
11,60.012,29.013,59.014,18.01
5,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.0
27,31.036,51.038,50.039,47.04
1,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65.037,74]t
etraheptaconta-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-hentriacont
aenyl]methanimine"
},
{
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-(4-methoxyphenyl)-1-[65-[(4-methoxyphenyl)iminomethyl]-5
-pentatriacontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.
012,29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.0
26,34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.05
7,62.063,65.037,74]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),59,6
9(73),70-hentriacontaenyl]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-(4-methoxyphenyl)-1-[65-[(4-methoxyphenyl)iminomethyl]-5
-pentatriacontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.
012,29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.0
26,34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.05
7,62.063,65.037,74]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),59,6
9(73),70-hentriacontaenyl]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-methoxyphenyl)-[[5-[(4-methoxyphenyl)iminomethyl]-65-pe
ntatriacontacyclo[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,
34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,6
2.063,65.037,74]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(7
3),70-hentriacontaenyl]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/C90H32N2O2/c1-93-27-15-11-25(12-16-27)91-21-85-19
-3-5-23-7-9-24(10-8-23)6-4-20-86(22-92-26-13-17-28(94-2)18-14-26)88-79-65-57-4
6-38-31-29-30-32-37(31)50(57)58-47-39(32)36-41-34(30)43-42-33(29)40-35(38)44-5
1-59-48(40)53(42)63-64-54(43)49(41)60-52-45(36)56(47)68-72-62(52)74-70(60)78(6
4)87(85)77(63)69(59)73-61(51)71(67(79)55(44)46)81(88)75-76(84(74)90(85,87)83(7
3)75)82(72)89(86,88)80(68)66(58)65/h7-18,21-22H,3-6,19-20H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OSPLXQOBIAQQFY-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 { 176, 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 "1172.246378268"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C90H32N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1173.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=C(C=C1)N=CC23CCCC4=CC=C(CCCC5(C67C58C9=C1C5=C%10C%
11=C%12C5=C5C%13=C%14C%15=C%16C22C33C%14=C%14C%17=C%13C%12=C%12C%17=C%13C%17=C
%18C%19=C%20C%21=C%22C(=C%23C%20=C%20C%19=C%19C%17=C%12C%11=C%19C%11=C%20C(=C%
236)C9=C%10%11)C7=C(C%16=C8C1=C5%15)C2=C%22C1=C%21C%18=C%13C%14=C31)C=NC1=CC=C
(C=C1)OC)C=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=C(C=C1)N=CC23CCCC4=CC=C(CCCC5(C67C58C9=C1C5=C%10C%
11=C%12C5=C5C%13=C%14C%15=C%16C22C33C%14=C%14C%17=C%13C%12=C%12C%17=C%13C%17=C
%18C%19=C%20C%21=C%22C(=C%23C%20=C%20C%19=C%19C%17=C%12C%11=C%19C%11=C%20C(=C%
236)C9=C%10%11)C7=C(C%16=C8C1=C5%15)C2=C%22C1=C%21C%18=C%13C%14=C31)C=NC1=CC=C
(C=C1)OC)C=C4"
},
{
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 { 432, 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 "1172.246378268"
}
},
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
}
}
}