PC-Compounds ::= {
{
id {
id cid 16156544
},
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
},
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,
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,
56,
57,
57,
57,
58,
58,
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,
75,
76,
76,
76,
77,
77,
77,
78,
78,
78,
79,
79,
80,
80,
81,
81,
82,
82,
83,
83,
84,
84,
85,
85,
86,
86,
87,
87,
88,
88,
89,
90,
91,
91,
92,
92,
93,
94
},
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,
56,
95,
96,
57,
97,
98,
37,
38,
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,
58,
59,
60,
61,
62,
63,
64,
55,
65,
66,
71,
101,
102,
72,
103,
104,
60,
62,
61,
63,
65,
66,
67,
68,
67,
68,
69,
70,
69,
70,
70,
75,
105,
106,
76,
107,
108,
79,
80,
81,
82,
77,
109,
110,
78,
111,
112,
83,
113,
114,
84,
115,
116,
85,
117,
86,
118,
87,
119,
88,
120,
91,
92,
93,
94,
89,
121,
89,
122,
90,
123,
90,
124,
125,
126,
93,
127,
94,
128,
129,
130
},
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,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
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
},
conformers {
{
x {
{ 48524, 10, -4 },
{ 100967, 10, -4 },
{ 85774, 10, -4 },
{ 63526, 10, -4 },
{ 72187, 10, -4 },
{ 86215, 10, -4 },
{ 63524, 10, -4 },
{ 94647, 10, -4 },
{ 72347, 10, -4 },
{ 89786, 10, -4 },
{ 63526, 10, -4 },
{ 80847, 10, -4 },
{ 72187, 10, -4 },
{ 80847, 10, -4 },
{ 54426, 10, -4 },
{ 72347, 10, -4 },
{ 7847, 10, -3 },
{ 103764, 10, -4 },
{ 63367, 10, -4 },
{ 98847, 10, -4 },
{ 54426, 10, -4 },
{ 89786, 10, -4 },
{ 67126, 10, -4 },
{ 103654, 10, -4 },
{ 68316, 10, -4 },
{ 106209, 10, -4 },
{ 48558, 10, -4 },
{ 82228, 10, -4 },
{ 54346, 10, -4 },
{ 98847, 10, -4 },
{ 54346, 10, -4 },
{ 63367, 10, -4 },
{ 78011, 10, -4 },
{ 98192, 10, -4 },
{ 58524, 10, -4 },
{ 93151, 10, -4 },
{ 58364, 10, -4 },
{ 111844, 10, -4 },
{ 44212, 10, -4 },
{ 104207, 10, -4 },
{ 39411, 10, -4 },
{ 8401, 10, -3 },
{ 44037, 10, -4 },
{ 66139, 10, -4 },
{ 69356, 10, -4 },
{ 11972, 10, -3 },
{ 36613, 10, -4 },
{ 100687, 10, -4 },
{ 601, 10, -2 },
{ 118961, 10, -4 },
{ 37403, 10, -4 },
{ 76182, 10, -4 },
{ 46352, 10, -4 },
{ 79498, 10, -4 },
{ 88983, 10, -4 },
{ 73018, 10, -4 },
{ 111798, 10, -4 },
{ 3235, 10, -3 },
{ 78572, 10, -4 },
{ 38731, 10, -4 },
{ 85438, 10, -4 },
{ 28845, 10, -4 },
{ 68548, 10, -4 },
{ 36818, 10, -4 },
{ 21458, 10, -4 },
{ 27984, 10, -4 },
{ 28569, 10, -4 },
{ 58109, 10, -4 },
{ 22777, 10, -4 },
{ 2, 10, 0 },
{ 80693, 10, -4 },
{ 118376, 10, -4 },
{ 43524, 10, -4 },
{ 99472, 10, -4 },
{ 89487, 10, -4 },
{ 12282, 10, -3 },
{ 9864, 10, -3 },
{ 124745, 10, -4 },
{ 48524, 10, -4 },
{ 33524, 10, -4 },
{ 107287, 10, -4 },
{ 90161, 10, -4 },
{ 107363, 10, -4 },
{ 123986, 10, -4 },
{ 43524, 10, -4 },
{ 28524, 10, -4 },
{ 105792, 10, -4 },
{ 88666, 10, -4 },
{ 33524, 10, -4 },
{ 96481, 10, -4 },
{ 114903, 10, -4 },
{ 108145, 10, -4 },
{ 120608, 10, -4 },
{ 114402, 10, -4 },
{ 60927, 10, -4 },
{ 72406, 10, -4 },
{ 108509, 10, -4 },
{ 101664, 10, -4 },
{ 61624, 10, -4 },
{ 87379, 10, -4 },
{ 6705, 10, -3 },
{ 77125, 10, -4 },
{ 117564, 10, -4 },
{ 108188, 10, -4 },
{ 7547, 10, -3 },
{ 83273, 10, -4 },
{ 124556, 10, -4 },
{ 113457, 10, -4 },
{ 8546, 10, -3 },
{ 90316, 10, -4 },
{ 128879, 10, -4 },
{ 117016, 10, -4 },
{ 96157, 10, -4 },
{ 97648, 10, -4 },
{ 130161, 10, -4 },
{ 118558, 10, -4 },
{ 54724, 10, -4 },
{ 30424, 10, -4 },
{ 11306, 10, -3 },
{ 85316, 10, -4 },
{ 46624, 10, -4 },
{ 22324, 10, -4 },
{ 110637, 10, -4 },
{ 82894, 10, -4 },
{ 30424, 10, -4 },
{ 95554, 10, -4 },
{ 119131, 10, -4 },
{ 102377, 10, -4 },
{ 125972, 10, -4 },
{ 110899, 10, -4 }
},
y {
{ -33986, 10, -4 },
{ 29856, 10, -4 },
{ 9117, 10, -4 },
{ -15322, 10, -4 },
{ -20322, 10, -4 },
{ 19108, 10, -4 },
{ -25326, 10, -4 },
{ 1373, 10, -3 },
{ 10093, 10, -4 },
{ 25, 10, -4 },
{ -5322, 10, -4 },
{ -15322, 10, -4 },
{ -322, 10, -4 },
{ -5322, 10, -4 },
{ -2039, 10, -3 },
{ -30737, 10, -4 },
{ 26216, 10, -4 },
{ 12524, 10, -4 },
{ 15371, 10, -4 },
{ -5113, 10, -4 },
{ -253, 10, -4 },
{ -20668, 10, -4 },
{ -33742, 10, -4 },
{ 12098, 10, -4 },
{ 24417, 10, -4 },
{ 2338, 10, -4 },
{ -8274, 10, -4 },
{ -31808, 10, -4 },
{ 10163, 10, -4 },
{ -1553, 10, -3 },
{ -30806, 10, -4 },
{ -36014, 10, -4 },
{ 36362, 10, -4 },
{ 21417, 10, -4 },
{ -33986, 10, -4 },
{ 23618, 10, -4 },
{ 2749, 10, -3 },
{ -17256, 10, -4 },
{ 12813, 10, -4 },
{ -24339, 10, -4 },
{ -13035, 10, -4 },
{ -4213, 10, -3 },
{ -31043, 10, -4 },
{ -46116, 10, -4 },
{ 41677, 10, -4 },
{ 866, 10, -4 },
{ 5603, 10, -4 },
{ -34032, 10, -4 },
{ 37497, 10, -4 },
{ -9577, 10, -4 },
{ -23149, 10, -4 },
{ -49091, 10, -4 },
{ -41198, 10, -4 },
{ 42694, 10, -4 },
{ 3896, 10, -3 },
{ -40748, 10, -4 },
{ 7918, 10, -4 },
{ -3757, 10, -4 },
{ -59519, 10, -4 },
{ 25249, 10, -4 },
{ -51065, 10, -4 },
{ -28619, 10, -4 },
{ -56257, 10, -4 },
{ -44699, 10, -4 },
{ -20293, 10, -4 },
{ -501, 10, -2 },
{ -38772, 10, -4 },
{ -57081, 10, -4 },
{ -30393, 10, -4 },
{ -40093, 10, -4 },
{ -45738, 10, -4 },
{ 1551, 10, -4 },
{ -25326, 10, -4 },
{ 39744, 10, -4 },
{ -48282, 10, -4 },
{ -6453, 10, -4 },
{ -48161, 10, -4 },
{ -15402, 10, -4 },
{ -16666, 10, -4 },
{ -25326, 10, -4 },
{ 45982, 10, -4 },
{ 43393, 10, -4 },
{ -45385, 10, -4 },
{ -24525, 10, -4 },
{ -8006, 10, -4 },
{ -16666, 10, -4 },
{ 5587, 10, -3 },
{ 5328, 10, -3 },
{ -8006, 10, -4 },
{ 59519, 10, -4 },
{ -40193, 10, -4 },
{ -35374, 10, -4 },
{ -33034, 10, -4 },
{ -27522, 10, -4 },
{ -33612, 10, -4 },
{ -30491, 10, -4 },
{ 15954, 10, -4 },
{ 6226, 10, -4 },
{ -39356, 10, -4 },
{ 2588, 10, -3 },
{ -42425, 10, -4 },
{ -36103, 10, -4 },
{ 10197, 10, -4 },
{ 2877, 10, -4 },
{ -49078, 10, -4 },
{ -401, 10, -2 },
{ 2056, 10, -4 },
{ -2222, 10, -4 },
{ -52997, 10, -4 },
{ -42138, 10, -4 },
{ -7766, 10, -4 },
{ -8633, 10, -4 },
{ -53842, 10, -4 },
{ -42041, 10, -4 },
{ -1842, 10, -3 },
{ -15802, 10, -4 },
{ -16666, 10, -4 },
{ -30695, 10, -4 },
{ 4372, 10, -3 },
{ 39525, 10, -4 },
{ -2636, 10, -4 },
{ -16666, 10, -4 },
{ 59738, 10, -4 },
{ 55543, 10, -4 },
{ -2636, 10, -4 },
{ 65649, 10, -4 },
{ -44727, 10, -4 },
{ -33101, 10, -4 },
{ -36143, 10, -4 },
{ -22406, 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 {
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,
58,
58,
59,
59,
60,
61,
62,
63,
64,
64,
65,
66,
67,
68,
69,
73,
73,
74,
74,
79,
80,
81,
82,
83,
83,
84,
84,
85,
86,
87,
88,
91,
92
},
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,
58,
59,
60,
61,
62,
63,
64,
55,
65,
66,
60,
62,
61,
63,
65,
66,
67,
68,
67,
68,
69,
70,
69,
70,
70,
79,
80,
81,
82,
85,
86,
87,
88,
91,
92,
93,
94,
89,
89,
90,
90,
93,
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 { 496, 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
C1830608000000015400001C00000000000E08C1180430C0C2000000A002346344008200002002
0008880020648808202280919180200060800008C8071080C00FC0000200001000008000040000
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-phenyl-1-[67-(phenyliminomethyl)-7-pentatriacontacyclo[7
1.2.2.18,35.07,42.08,42.09,34.010,44.011,32.012,45.013,62.014,31.015,61.016,20
.017,30.018,27.019,24.021,60.022,58.023,55.025,54.026,37.028,36.029,33.038,53.
040,52.041,49.043,48.046,63.047,65.050,66.051,56.057,66.059,64.065,67.039,78]o
ctaheptaconta-1(76),9(34),10,12(45),13,15,17,19,21(60),22(58),23(55),24,26,28,
30,32,35(78),36,38,40,43,46(63),47,49,51,53,56,59(64),61,73(77),74-hentriacont
aenyl]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-phenyl-1-[67-(phenyliminomethyl)-7-pentatriacontacyclo[7
1.2.2.18,35.07,42.08,42.09,34.010,44.011,32.012,45.013,62.014,31.015,61.016,20
.017,30.018,27.019,24.021,60.022,58.023,55.025,54.026,37.028,36.029,33.038,53.
040,52.041,49.043,48.046,63.047,65.050,66.051,56.057,66.059,64.065,67.039,78]o
ctaheptaconta-1(76),9(34),10,12(45),13,15,17,19,21(60),22(58),23(55),24,26,28,
30,32,35(78),36,38,40,43,46(63),47,49,51,53,56,59(64),61,73(77),74-hentriacont
aenyl]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-phenyl-1-[67-(phenyliminomethyl)-7-pentatriaconta
cyclo[71.2.2.18,35.07,42.08,42.09,34.010,44.011,32.012,45.013,62.014,31.015,61.016,20.017,30.018,
27.019,24.021,60.022,58.023,55.025,54.026,37.028,36.029,33.038,53.040,52.041,49.043,48.046,
63.047,65.050,66.051,56.057,66.059,64.065,67.039,78]octaheptaconta-1(76),
9(34),10,12(45),13,15,17,19,21(60),22(58),23(55),24,26,28,30,32,35(78),36,38,4
0,43,46(63),47,49,51,53,56,59(64),61,73(77),74-hentriacontaenyl]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-phenyl-1-[67-(phenyliminomethyl)-7-pentatriacontacyclo[7
1.2.2.18,35.07,42.08,42.09,34.010,44.011,32.012,45.013,62.014,31.015,61.016,20
.017,30.018,27.019,24.021,60.022,58.023,55.025,54.026,37.028,36.029,33.038,53.
040,52.041,49.043,48.046,63.047,65.050,66.051,56.057,66.059,64.065,67.039,78]o
ctaheptaconta-1(76),9(34),10,12(45),13,15,17,19,21(60),22(58),23(55),24,26,28,
30,32,35(78),36,38,40,43,46(63),47,49,51,53,56,59(64),61,73(77),74-hentriacont
aenyl]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-phenyl-1-[67-(phenyliminomethyl)-7-pentatriacontacyclo[7
1.2.2.18,35.07,42.08,42.09,34.010,44.011,32.012,45.013,62.014,31.015,61.016,20
.017,30.018,27.019,24.021,60.022,58.023,55.025,54.026,37.028,36.029,33.038,53.
040,52.041,49.043,48.046,63.047,65.050,66.051,56.057,66.059,64.065,67.039,78]o
ctaheptaconta-1(76),9(34),10,12(45),13,15,17,19,21(60),22(58),23(55),24,26,28,
30,32,35(78),36,38,40,43,46(63),47,49,51,53,56,59(64),61,73(77),74-hentriacont
aenyl]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 "phenyl-[[7-(phenyliminomethyl)-67-pentatriacontacyclo[71.2
.2.18,35.07,42.08,42.09,34.010,44.011,32.012,45.013,62.014,31.015,61.016,20.01
7,30.018,27.019,24.021,60.022,58.023,55.025,54.026,37.028,36.029,33.038,53.040
,52.041,49.043,48.046,63.047,65.050,66.051,56.057,66.059,64.065,67.039,78]octa
heptaconta-1(76),9(34),10,12(45),13,15,17,19,21(60),22(58),23(55),24,26,28,30,
32,35(78),36,38,40,43,46(63),47,49,51,53,56,59(64),61,73(77),74-hentriacontaen
yl]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/C92H36N2/c1-7-15-29(16-8-1)93-25-87-23-11-3-5-13-
27-19-21-28(22-20-27)14-6-4-12-24-88(26-94-30-17-9-2-10-18-30)90-81-67-59-48-4
0-33-31-32-34-39(33)52(59)60-49-41(34)38-43-36(32)45-44-35(31)42-37(40)46-53-6
1-50(42)55(44)65-66-56(45)51(43)62-54-47(38)58(49)70-74-64(54)76-72(62)80(66)8
9(87)79(65)71(61)75-63(53)73(69(81)57(46)48)83(90)77-78(86(76)92(87,89)85(75)7
7)84(74)91(88,90)82(70)68(60)67/h1-2,7-10,15-22,25-26H,3-6,11-14,23-24H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WLKZQCIZYQNXNX-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 { 198, 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 "1168.287849157"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C92H36N2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1169.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC2=CC=C(CCCCCC3(C45C36C7=C8C9=C3C%10=C%11C9=C9C%12=C%1
3C%14=C%15C(=C6C8=C9%14)C6=C4C4=C8C5=C5C7=C3C3=C5C5=C8C7=C8C5=C5C3=C%10C3=C5C5
=C8C8=C9C5=C5C3=C%11C%12=C5C3=C%13C5%10C%15(C6=C6C4=C7C8=C6C5=C93)C%10(CC1)C=N
C1=CC=CC=C1)C=NC1=CC=CC=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 "C1CCC2=CC=C(CCCCCC3(C45C36C7=C8C9=C3C%10=C%11C9=C9C%12=C%1
3C%14=C%15C(=C6C8=C9%14)C6=C4C4=C8C5=C5C7=C3C3=C5C5=C8C7=C8C5=C5C3=C%10C3=C5C5
=C8C8=C9C5=C5C3=C%11C%12=C5C3=C%13C5%10C%15(C6=C6C4=C7C8=C6C5=C93)C%10(CC1)C=N
C1=CC=CC=C1)C=NC1=CC=CC=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 "1168.287849157"
}
},
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
}
}
}