PC-Compounds ::= {
{
id {
id cid 16156260
},
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
},
element {
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,
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,
2,
2,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
26,
27,
27,
27,
28,
29,
30,
31,
32,
32,
33,
34,
34,
35,
36,
37,
38,
38,
39,
39,
40,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48,
49,
50,
51,
52,
53,
54,
55,
55,
56,
57,
57,
57,
58,
58,
59,
59,
60,
60,
60,
61,
62,
63,
64,
65,
65,
66,
67,
68,
69,
70,
72,
72,
72,
73,
73,
73,
74,
74,
75,
75,
76,
76,
77,
77,
78,
78,
79,
80,
81,
81,
82,
82,
83,
83,
84,
84,
86,
86,
86,
87,
87,
87
},
aid2 {
37,
36,
74,
85,
86,
87,
7,
8,
10,
11,
6,
9,
12,
16,
9,
13,
17,
8,
18,
19,
24,
36,
27,
37,
14,
20,
15,
21,
14,
22,
15,
23,
15,
28,
32,
29,
33,
25,
34,
26,
35,
25,
30,
26,
31,
28,
30,
29,
31,
57,
88,
89,
38,
39,
60,
90,
91,
42,
43,
40,
41,
33,
44,
45,
35,
46,
47,
92,
93,
40,
50,
41,
51,
48,
49,
48,
52,
49,
53,
52,
54,
53,
54,
50,
55,
51,
56,
58,
59,
61,
62,
63,
64,
65,
56,
66,
67,
72,
94,
95,
61,
63,
62,
64,
73,
96,
97,
66,
67,
68,
69,
68,
69,
70,
71,
70,
71,
71,
75,
98,
99,
76,
100,
101,
81,
82,
77,
78,
79,
80,
79,
102,
80,
103,
104,
105,
83,
106,
84,
107,
85,
108,
85,
109,
110,
111,
112,
113,
114,
115
},
order {
double,
double,
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,
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,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 9,
bottom 12,
below 16,
parity any,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 9,
bottom 13,
below 17,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 4,
top 7,
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
},
conformers {
{
x {
{ 4795, 10, -3 },
{ 102467, 10, -4 },
{ 100261, 10, -4 },
{ 85774, 10, -4 },
{ 63526, 10, -4 },
{ 72187, 10, -4 },
{ 86215, 10, -4 },
{ 94647, 10, -4 },
{ 63524, 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 },
{ 10449, 10, -3 },
{ 68316, 10, -4 },
{ 106209, 10, -4 },
{ 69433, 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 },
{ 94095, 10, -4 },
{ 57925, 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 },
{ 112256, 10, -4 },
{ 3235, 10, -3 },
{ 78572, 10, -4 },
{ 78134, 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 },
{ 116865, 10, -4 },
{ 88419, 10, -4 },
{ 101915, 10, -4 },
{ 117676, 10, -4 },
{ 98857, 10, -4 },
{ 11113, 10, -3 },
{ 114578, 10, -4 },
{ 104854, 10, -4 },
{ 108001, 10, -4 },
{ 110286, 10, -4 },
{ 92992, 10, -4 },
{ 109735, 10, -4 },
{ 92441, 10, -4 },
{ 100812, 10, -4 },
{ 108632, 10, -4 },
{ 91338, 10, -4 },
{ 110131, 10, -4 },
{ 101215, 10, -4 },
{ 63351, 10, -4 },
{ 73833, 10, -4 },
{ 88563, 10, -4 },
{ 60639, 10, -4 },
{ 118447, 10, -4 },
{ 107281, 10, -4 },
{ 72916, 10, -4 },
{ 80629, 10, -4 },
{ 122747, 10, -4 },
{ 11088, 10, -3 },
{ 84789, 10, -4 },
{ 88662, 10, -4 },
{ 106349, 10, -4 },
{ 120062, 10, -4 },
{ 99939, 10, -4 },
{ 112044, 10, -4 },
{ 115819, 10, -4 },
{ 87802, 10, -4 },
{ 114925, 10, -4 },
{ 86909, 10, -4 },
{ 112024, 10, -4 },
{ 113822, 10, -4 },
{ 105241, 10, -4 },
{ 94137, 10, -4 },
{ 85806, 10, -4 },
{ 88539, 10, -4 }
},
y {
{ -25283, 10, -4 },
{ 21647, 10, -4 },
{ 61586, 10, -4 },
{ 158, 10, -3 },
{ -22859, 10, -4 },
{ -27859, 10, -4 },
{ 1157, 10, -3 },
{ 6193, 10, -4 },
{ -32864, 10, -4 },
{ 2556, 10, -4 },
{ -7512, 10, -4 },
{ -12859, 10, -4 },
{ -22859, 10, -4 },
{ -7859, 10, -4 },
{ -12859, 10, -4 },
{ -27928, 10, -4 },
{ -38274, 10, -4 },
{ 18678, 10, -4 },
{ 4986, 10, -4 },
{ 7834, 10, -4 },
{ -12651, 10, -4 },
{ -7791, 10, -4 },
{ -28206, 10, -4 },
{ 2385, 10, -4 },
{ 1688, 10, -3 },
{ -5199, 10, -4 },
{ -41609, 10, -4 },
{ -15811, 10, -4 },
{ -39346, 10, -4 },
{ 2625, 10, -4 },
{ -23067, 10, -4 },
{ -38344, 10, -4 },
{ -43552, 10, -4 },
{ 28825, 10, -4 },
{ 13879, 10, -4 },
{ 16177, 10, -4 },
{ -24578, 10, -4 },
{ 19952, 10, -4 },
{ -24794, 10, -4 },
{ 5275, 10, -4 },
{ -31877, 10, -4 },
{ -20572, 10, -4 },
{ -49668, 10, -4 },
{ -38581, 10, -4 },
{ -53653, 10, -4 },
{ 3414, 10, -3 },
{ -6671, 10, -4 },
{ -1935, 10, -4 },
{ -41569, 10, -4 },
{ 2996, 10, -3 },
{ -17114, 10, -4 },
{ -30686, 10, -4 },
{ -56628, 10, -4 },
{ -48736, 10, -4 },
{ 35156, 10, -4 },
{ 31423, 10, -4 },
{ -4763, 10, -4 },
{ -11294, 10, -4 },
{ -67056, 10, -4 },
{ -47583, 10, -4 },
{ 17712, 10, -4 },
{ -58602, 10, -4 },
{ -36157, 10, -4 },
{ -63794, 10, -4 },
{ -52236, 10, -4 },
{ -2783, 10, -3 },
{ -57637, 10, -4 },
{ -4631, 10, -3 },
{ -64618, 10, -4 },
{ -3793, 10, -3 },
{ -4763, 10, -3 },
{ -14258, 10, -4 },
{ -49956, 10, -4 },
{ 31632, 10, -4 },
{ -24782, 10, -4 },
{ -48398, 10, -4 },
{ -32433, 10, -4 },
{ -34871, 10, -4 },
{ -40308, 10, -4 },
{ -43125, 10, -4 },
{ 37102, 10, -4 },
{ 36147, 10, -4 },
{ 47087, 10, -4 },
{ 46132, 10, -4 },
{ 51602, 10, -4 },
{ 67056, 10, -4 },
{ 66101, 10, -4 },
{ 4959, 10, -4 },
{ -2879, 10, -4 },
{ -42814, 10, -4 },
{ -37241, 10, -4 },
{ 18977, 10, -4 },
{ -19003, 10, -4 },
{ -4433, 10, -4 },
{ -8462, 10, -4 },
{ -50931, 10, -4 },
{ -41907, 10, -4 },
{ -16218, 10, -4 },
{ -15879, 10, -4 },
{ -54982, 10, -4 },
{ -4376, 10, -3 },
{ -28485, 10, -4 },
{ -37764, 10, -4 },
{ -3653, 10, -3 },
{ -47825, 10, -4 },
{ 34303, 10, -4 },
{ 32756, 10, -4 },
{ 50478, 10, -4 },
{ 48931, 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
},
aid1 {
5,
6,
8,
10,
10,
11,
11,
12,
12,
13,
13,
14,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
25,
26,
28,
29,
30,
31,
32,
32,
33,
34,
34,
35,
38,
38,
39,
39,
40,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48,
49,
50,
51,
52,
53,
54,
55,
55,
56,
58,
58,
59,
59,
61,
62,
63,
64,
65,
65,
66,
67,
68,
69,
70,
74,
74,
75,
75,
76,
76,
77,
78,
81,
82,
83,
84
},
aid2 {
16,
17,
36,
14,
20,
15,
21,
14,
22,
15,
23,
15,
28,
32,
29,
33,
25,
34,
26,
35,
25,
30,
26,
31,
28,
30,
29,
31,
38,
39,
42,
43,
40,
41,
33,
44,
45,
35,
46,
47,
40,
50,
41,
51,
48,
49,
48,
52,
49,
53,
52,
54,
53,
54,
50,
55,
51,
56,
58,
59,
61,
62,
63,
64,
65,
56,
66,
67,
61,
63,
62,
64,
66,
67,
68,
69,
68,
69,
70,
71,
70,
71,
71,
81,
82,
77,
78,
79,
80,
79,
80,
83,
84,
85,
85
}
}
}
}
}
},
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 { 479, 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 3
},
{
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 '00000371E07F2000000000000000000000001830000183060C103060
C1830608000000015400001E00000000000E08E1980632C0C3000000A8023C73C4008200002102
00088801286488082032C0919184200860800048C8071888C08FC0008200001000008001040000
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 "5-[[4-(dimethylamino)phenyl]iminomethyl]pentatriacontacycl
o[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,59.014,1
8.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,31.036,51
.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),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-hentriacon
taene-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-[[4-(dimethylamino)phenyl]iminomethyl]-65-pentatriaconta
cyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,59.0
14,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,31.03
6,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65.037
,74]tetraheptaconta-1(72),7(32),8,10(43),11,13,15,17,19(58),20(56),21(53),22,2
4,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-hentri
acontaenecarboxaldehyde"
},
{
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-[[4-(dimethylamino)phenyl]iminomethyl]pentatriacontacycl
o[67.2.2.16,33.05,40.06,40.07,32.0
8,42.09,30.010,43.011,60.012,
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),34,36,38,41,4
4(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-[[4-(dimethylamino)phenyl]iminomethyl]pentatriacontacycl
o[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,59.014,1
8.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,31.036,51
.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),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-hentriacon
taene-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-[[4-(dimethylamino)phenyl]iminomethyl]pentatriacontacycl
o[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,59.014,1
8.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,31.036,51
.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),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-hentriacon
taene-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-[[4-(dimethylamino)phenyl]iminomethyl]pentatriacontacycl
o[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,59.014,1
8.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,31.036,51
.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),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-hentriacon
taene-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/C84H28N2O/c1-86(2)22-13-11-21(12-14-22)85-17-79-1
5-3-5-19-7-9-20(10-8-19)6-4-16-80(18-87)83-73-59-51-40-32-25-23-24-26-31(25)44
(51)52-41-33(26)30-35-28(24)37-36-27(23)34-29(32)38-45-53-42(34)47(36)57-58-48
(37)43(35)54-46-39(30)50(41)64-68-56(46)66-62(54)72(58)81(79)71(57)61(53)65-55
(45)67(63(73)49(38)40)77(83)69-70(76(66)82(79,81)75(65)69)78(68)84(80,83)74(64
)60(52)59/h7-14,17-18H,3-6,15-16H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GIPTUSNRQBTOBZ-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 { 159, 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 "1080.220163521"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C84H28N2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1081.1"
},
{
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=O)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=O)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 { 327, 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 "1080.220163521"
}
},
count {
heavy-atom 87,
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
}
}
}