PC-Compounds ::= {
{
id {
id cid 16156613
},
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
},
element {
n,
n,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
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,
95,
95,
95,
96,
96,
96
},
aid2 {
37,
75,
38,
76,
91,
93,
94,
92,
95,
96,
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,
97,
98,
61,
99,
100,
39,
40,
43,
44,
41,
42,
34,
45,
46,
36,
47,
48,
101,
102,
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,
103,
104,
74,
105,
106,
67,
68,
69,
70,
69,
70,
71,
72,
71,
72,
72,
77,
107,
108,
78,
109,
110,
83,
84,
85,
86,
79,
80,
81,
82,
81,
111,
82,
112,
113,
114,
87,
115,
88,
116,
89,
117,
90,
118,
91,
119,
91,
120,
92,
121,
92,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134
},
order {
double,
single,
double,
single,
single,
single,
single,
single,
single,
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,
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,
127,
128,
129,
130,
131,
132,
133,
134
},
conformers {
{
x {
{ 5237, 10, -3 },
{ 106886, 10, -4 },
{ 29975, 10, -4 },
{ 104681, 10, -4 },
{ 90194, 10, -4 },
{ 76606, 10, -4 },
{ 67946, 10, -4 },
{ 90635, 10, -4 },
{ 67944, 10, -4 },
{ 99066, 10, -4 },
{ 94206, 10, -4 },
{ 76767, 10, -4 },
{ 85267, 10, -4 },
{ 67946, 10, -4 },
{ 85267, 10, -4 },
{ 76606, 10, -4 },
{ 76767, 10, -4 },
{ 58846, 10, -4 },
{ 108184, 10, -4 },
{ 8289, 10, -3 },
{ 103267, 10, -4 },
{ 67787, 10, -4 },
{ 94206, 10, -4 },
{ 58846, 10, -4 },
{ 73853, 10, -4 },
{ 10891, 10, -3 },
{ 110629, 10, -4 },
{ 72736, 10, -4 },
{ 86647, 10, -4 },
{ 52978, 10, -4 },
{ 103267, 10, -4 },
{ 58766, 10, -4 },
{ 67787, 10, -4 },
{ 58766, 10, -4 },
{ 102612, 10, -4 },
{ 82431, 10, -4 },
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{ 116263, 10, -4 },
{ 62784, 10, -4 },
{ 108627, 10, -4 },
{ 48632, 10, -4 },
{ 8843, 10, -3 },
{ 43831, 10, -4 },
{ 70559, 10, -4 },
{ 48457, 10, -4 },
{ 12414, 10, -3 },
{ 73776, 10, -4 },
{ 105107, 10, -4 },
{ 41033, 10, -4 },
{ 123381, 10, -4 },
{ 64519, 10, -4 },
{ 80602, 10, -4 },
{ 41823, 10, -4 },
{ 50772, 10, -4 },
{ 93402, 10, -4 },
{ 83918, 10, -4 },
{ 82992, 10, -4 },
{ 3677, 10, -3 },
{ 82554, 10, -4 },
{ 116676, 10, -4 },
{ 89858, 10, -4 },
{ 43151, 10, -4 },
{ 72967, 10, -4 },
{ 33265, 10, -4 },
{ 41238, 10, -4 },
{ 32404, 10, -4 },
{ 25878, 10, -4 },
{ 62529, 10, -4 },
{ 32989, 10, -4 },
{ 2442, 10, -3 },
{ 27197, 10, -4 },
{ 92838, 10, -4 },
{ 121285, 10, -4 },
{ 46771, 10, -4 },
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{ 11242, 10, -3 },
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{ 11555, 10, -3 },
{ 36796, 10, -4 },
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{ 31197, 10, -4 },
{ 45549, 10, -4 },
{ 96861, 10, -4 },
{ 114155, 10, -4 },
{ 35574, 10, -4 },
{ 105232, 10, -4 },
{ 2, 10, 0 },
{ 34351, 10, -4 },
{ 113052, 10, -4 },
{ 95758, 10, -4 },
{ 67771, 10, -4 },
{ 78253, 10, -4 },
{ 11455, 10, -3 },
{ 105635, 10, -4 },
{ 65058, 10, -4 },
{ 92983, 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 },
{ 116464, 10, -4 },
{ 104359, 10, -4 },
{ 124482, 10, -4 },
{ 110769, 10, -4 },
{ 34083, 10, -4 },
{ 57332, 10, -4 },
{ 92222, 10, -4 },
{ 120238, 10, -4 },
{ 25013, 10, -4 },
{ 48262, 10, -4 },
{ 91328, 10, -4 },
{ 119345, 10, -4 },
{ 19562, 10, -4 },
{ 13816, 10, -4 },
{ 20438, 10, -4 },
{ 39926, 10, -4 },
{ 37065, 10, -4 },
{ 28777, 10, -4 },
{ 116443, 10, -4 },
{ 118242, 10, -4 },
{ 109661, 10, -4 },
{ 98557, 10, -4 },
{ 90226, 10, -4 },
{ 92959, 10, -4 }
},
y {
{ -25283, 10, -4 },
{ 21647, 10, -4 },
{ 786, 10, -3 },
{ 61586, 10, -4 },
{ 158, 10, -3 },
{ -27859, 10, -4 },
{ -22859, 10, -4 },
{ 1157, 10, -3 },
{ -32864, 10, -4 },
{ 6193, 10, -4 },
{ -7512, 10, -4 },
{ 2556, 10, -4 },
{ -22859, 10, -4 },
{ -12859, 10, -4 },
{ -12859, 10, -4 },
{ -7859, 10, -4 },
{ -38274, 10, -4 },
{ -27928, 10, -4 },
{ 4986, 10, -4 },
{ 18678, 10, -4 },
{ -12651, 10, -4 },
{ 7834, 10, -4 },
{ -28206, 10, -4 },
{ -7791, 10, -4 },
{ -41609, 10, -4 },
{ 2385, 10, -4 },
{ -5199, 10, -4 },
{ 1688, 10, -3 },
{ -39346, 10, -4 },
{ -15811, 10, -4 },
{ -23067, 10, -4 },
{ 2625, 10, -4 },
{ -43552, 10, -4 },
{ -38344, 10, -4 },
{ 13879, 10, -4 },
{ 28825, 10, -4 },
{ -24578, 10, -4 },
{ 16177, 10, -4 },
{ -24794, 10, -4 },
{ 19952, 10, -4 },
{ -31877, 10, -4 },
{ 5275, 10, -4 },
{ -49668, 10, -4 },
{ -20572, 10, -4 },
{ -53653, 10, -4 },
{ -38581, 10, -4 },
{ -6671, 10, -4 },
{ 3414, 10, -3 },
{ -41569, 10, -4 },
{ -1935, 10, -4 },
{ -17114, 10, -4 },
{ 2996, 10, -3 },
{ -56628, 10, -4 },
{ -30686, 10, -4 },
{ -48736, 10, -4 },
{ 31423, 10, -4 },
{ 35156, 10, -4 },
{ -67056, 10, -4 },
{ -11294, 10, -4 },
{ -47583, 10, -4 },
{ -4763, 10, -4 },
{ -58602, 10, -4 },
{ 17712, 10, -4 },
{ -63794, 10, -4 },
{ -36157, 10, -4 },
{ -52236, 10, -4 },
{ -57637, 10, -4 },
{ -2783, 10, -3 },
{ -64618, 10, -4 },
{ -4631, 10, -3 },
{ -4763, 10, -3 },
{ -3793, 10, -3 },
{ -49956, 10, -4 },
{ -14258, 10, -4 },
{ -16998, 10, -4 },
{ 31632, 10, -4 },
{ -48398, 10, -4 },
{ -24782, 10, -4 },
{ -43125, 10, -4 },
{ -40308, 10, -4 },
{ -34871, 10, -4 },
{ -32433, 10, -4 },
{ -17703, 10, -4 },
{ -8006, 10, -4 },
{ 36147, 10, -4 },
{ 37102, 10, -4 },
{ -9417, 10, -4 },
{ 28, 10, -3 },
{ 46132, 10, -4 },
{ 47087, 10, -4 },
{ -426, 10, -4 },
{ 51602, 10, -4 },
{ 7154, 10, -4 },
{ 16851, 10, -4 },
{ 67056, 10, -4 },
{ 66101, 10, -4 },
{ -42814, 10, -4 },
{ -37241, 10, -4 },
{ 4959, 10, -4 },
{ -2879, 10, -4 },
{ -19003, 10, -4 },
{ 18977, 10, -4 },
{ -50931, 10, -4 },
{ -41907, 10, -4 },
{ -4433, 10, -4 },
{ -8462, 10, -4 },
{ -54982, 10, -4 },
{ -4376, 10, -3 },
{ -16218, 10, -4 },
{ -15879, 10, -4 },
{ -47825, 10, -4 },
{ -3653, 10, -3 },
{ -37764, 10, -4 },
{ -28485, 10, -4 },
{ -23278, 10, -4 },
{ -7568, 10, -4 },
{ 32756, 10, -4 },
{ 34303, 10, -4 },
{ -9855, 10, -4 },
{ 5855, 10, -4 },
{ 48931, 10, -4 },
{ 50478, 10, -4 },
{ 13339, 10, -4 },
{ 6717, 10, -4 },
{ 97, 10, -3 },
{ 14138, 10, -4 },
{ 22426, 10, -4 },
{ 19565, 10, -4 },
{ 61866, 10, -4 },
{ 70448, 10, -4 },
{ 72247, 10, -4 },
{ 71634, 10, -4 },
{ 689, 10, -2 },
{ 60569, 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 { 508, 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 '00000371F07F8000000000000000000000001830000183060C103060
C1830608000000015400001C00000000000E08C1180432C0C3000000A002346344008200002102
00088800286488082022C0919184200860800048C8071080C00FC0008200001000008001040000
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 "4-[[65-[[4-(dimethylamino)phenyl]iminomethyl]-5-pentatriac
ontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,
59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,3
1.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65
.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),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-he
ntriacontaenyl]methyleneamino]-N,N-dimethyl-aniline"
},
{
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 "4-[[65-[[4-(dimethylamino)phenyl]iminomethyl]-5-pentatriac
ontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,
59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,3
1.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65
.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),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-he
ntriacontaenyl]methylideneamino]-N,N-dimethylaniline"
},
{
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 "4-[[65-[[4-(dimethylamino)phenyl]iminomethyl]-5-pentatriac
ontacyclo[67.2.2.16,33.05,40.06,40.07,32
.08,42.09,30.010,43.011,60.0
12,29.013,59.014,18.015,28.01
6,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,31.0
36,51.038,50.039,47.041,46.04
4,61.045,63.048,64.049,54.055,64.057,62.063,65.037,74]tetraheptaconta-1(7
2),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-hentriacontaenyl]methylidenea
mino]-N,N-dimethylaniline"
},
{
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 "4-[[65-[[4-(dimethylamino)phenyl]iminomethyl]-5-pentatriac
ontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,
59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,3
1.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65
.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),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-he
ntriacontaenyl]methylideneamino]-N,N-dimethylaniline"
},
{
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 "4-[[65-[[4-(dimethylamino)phenyl]iminomethyl]-5-pentatriac
ontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,
59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,3
1.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65
.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),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-he
ntriacontaenyl]methylideneamino]-N,N-dimethyl-aniline"
},
{
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-[[5-[[4-(dimethylamino)phenyl]iminomethyl]-65-pentatria
contacyclo[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,
31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,6
5.037,74]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-h
entriacontaenyl]methyleneamino]phenyl]-dimethyl-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/C92H38N4/c1-95(2)29-17-13-27(14-18-29)93-23-87-21
-5-7-25-9-11-26(12-10-25)8-6-22-88(24-94-28-15-19-30(20-16-28)96(3)4)90-81-67-
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)65-66-56(45)51(43)62-54-47(38)58(49)70-74-64(54)76-72(62)
80(66)89(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)77)84(74)91(88,90)82(70)68(60)67/h9-20,23-24H,5-8,21-22H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NKNXMOYVTQATTM-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 { 179, 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 "1198.30964723"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C92H38N4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1199.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C1=CC=C(C=C1)N=CC23CCCC4=CC=C(CCCC5(C67C58C9=C1C5=C%1
0C%11=C%12C5=C5C%13=C%14C%15=C%16C22C33C%14=C%14C%17=C%13C%12=C%12C%17=C%13C%1
7=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=C
C=C(C=C1)N(C)C)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 "CN(C)C1=CC=C(C=C1)N=CC23CCCC4=CC=C(CCCC5(C67C58C9=C1C5=C%1
0C%11=C%12C5=C5C%13=C%14C%15=C%16C22C33C%14=C%14C%17=C%13C%12=C%12C%17=C%13C%1
7=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=C
C=C(C=C1)N(C)C)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 { 312, 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 "1198.30964723"
}
},
count {
heavy-atom 96,
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
}
}
}