PC-Compounds ::= {
{
id {
id cid 16155632
},
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,
30,
31,
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,
9,
10,
11,
6,
8,
12,
16,
8,
13,
17,
9,
18,
19,
24,
36,
27,
37,
14,
20,
15,
21,
14,
22,
15,
23,
15,
28,
30,
29,
31,
25,
34,
26,
35,
25,
32,
26,
33,
28,
32,
29,
33,
57,
88,
89,
38,
39,
60,
90,
91,
42,
43,
31,
44,
45,
40,
41,
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,
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,
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 8,
bottom 12,
below 16,
parity any,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 8,
bottom 13,
below 17,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 4,
top 7,
bottom 27,
below 37,
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 {
{ 106886, 10, -4 },
{ 5237, 10, -3 },
{ 29975, 10, -4 },
{ 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 },
{ 72736, 10, -4 },
{ 110629, 10, -4 },
{ 10891, 10, -3 },
{ 52978, 10, -4 },
{ 86647, 10, -4 },
{ 58766, 10, -4 },
{ 67787, 10, -4 },
{ 58766, 10, -4 },
{ 103267, 10, -4 },
{ 82431, 10, -4 },
{ 102612, 10, -4 },
{ 62345, 10, -4 },
{ 98515, 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 },
{ 73776, 10, -4 },
{ 12414, 10, -3 },
{ 41033, 10, -4 },
{ 105107, 10, -4 },
{ 64519, 10, -4 },
{ 123381, 10, -4 },
{ 41823, 10, -4 },
{ 80602, 10, -4 },
{ 50772, 10, -4 },
{ 83918, 10, -4 },
{ 93402, 10, -4 },
{ 82554, 10, -4 },
{ 3677, 10, -3 },
{ 82992, 10, -4 },
{ 116676, 10, -4 },
{ 43151, 10, -4 },
{ 89858, 10, -4 },
{ 33265, 10, -4 },
{ 72967, 10, -4 },
{ 41238, 10, -4 },
{ 25878, 10, -4 },
{ 32404, 10, -4 },
{ 32989, 10, -4 },
{ 62529, 10, -4 },
{ 27197, 10, -4 },
{ 2442, 10, -3 },
{ 92838, 10, -4 },
{ 121285, 10, -4 },
{ 46771, 10, -4 },
{ 103277, 10, -4 },
{ 122096, 10, -4 },
{ 109274, 10, -4 },
{ 11242, 10, -3 },
{ 11555, 10, -3 },
{ 118998, 10, -4 },
{ 51148, 10, -4 },
{ 36796, 10, -4 },
{ 45549, 10, -4 },
{ 31197, 10, -4 },
{ 35574, 10, -4 },
{ 2, 10, 0 },
{ 34351, 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 },
{ 104359, 10, -4 },
{ 116464, 10, -4 },
{ 110769, 10, -4 },
{ 124482, 10, -4 },
{ 57332, 10, -4 },
{ 34083, 10, -4 },
{ 48262, 10, -4 },
{ 25013, 10, -4 },
{ 19562, 10, -4 },
{ 13816, 10, -4 },
{ 20438, 10, -4 },
{ 39926, 10, -4 },
{ 37065, 10, -4 },
{ 28777, 10, -4 }
},
y {
{ 37597, 10, -4 },
{ -9333, 10, -4 },
{ 2381, 10, -3 },
{ 1753, 10, -3 },
{ -6909, 10, -4 },
{ -11909, 10, -4 },
{ 2752, 10, -3 },
{ -16913, 10, -4 },
{ 22143, 10, -4 },
{ 18506, 10, -4 },
{ 8438, 10, -4 },
{ 3091, 10, -4 },
{ -6909, 10, -4 },
{ 8091, 10, -4 },
{ 3091, 10, -4 },
{ -11977, 10, -4 },
{ -22324, 10, -4 },
{ 34628, 10, -4 },
{ 20936, 10, -4 },
{ 23784, 10, -4 },
{ 3299, 10, -4 },
{ 816, 10, -3 },
{ -12256, 10, -4 },
{ -25659, 10, -4 },
{ 3283, 10, -3 },
{ 10751, 10, -4 },
{ 18335, 10, -4 },
{ 139, 10, -4 },
{ -23395, 10, -4 },
{ -22393, 10, -4 },
{ -27602, 10, -4 },
{ 18576, 10, -4 },
{ -7117, 10, -4 },
{ 44775, 10, -4 },
{ 29829, 10, -4 },
{ -8628, 10, -4 },
{ 32128, 10, -4 },
{ 35902, 10, -4 },
{ -8844, 10, -4 },
{ 21225, 10, -4 },
{ -15926, 10, -4 },
{ -4622, 10, -4 },
{ -33718, 10, -4 },
{ -2263, 10, -3 },
{ -37703, 10, -4 },
{ 5009, 10, -3 },
{ 9279, 10, -4 },
{ 14015, 10, -4 },
{ -25619, 10, -4 },
{ 4591, 10, -3 },
{ -1164, 10, -4 },
{ -14736, 10, -4 },
{ -40678, 10, -4 },
{ -32785, 10, -4 },
{ 51106, 10, -4 },
{ 47373, 10, -4 },
{ -31633, 10, -4 },
{ 4656, 10, -4 },
{ -51106, 10, -4 },
{ 11187, 10, -4 },
{ 33662, 10, -4 },
{ -42652, 10, -4 },
{ -20206, 10, -4 },
{ -47844, 10, -4 },
{ -36286, 10, -4 },
{ -1188, 10, -3 },
{ -41687, 10, -4 },
{ -3036, 10, -3 },
{ -48668, 10, -4 },
{ -2198, 10, -3 },
{ -3168, 10, -3 },
{ -34006, 10, -4 },
{ 1692, 10, -4 },
{ -1047, 10, -4 },
{ -32447, 10, -4 },
{ -8831, 10, -4 },
{ -24358, 10, -4 },
{ -27175, 10, -4 },
{ -16483, 10, -4 },
{ -18921, 10, -4 },
{ 7944, 10, -4 },
{ -1753, 10, -4 },
{ 1623, 10, -3 },
{ 6533, 10, -4 },
{ 15524, 10, -4 },
{ 23104, 10, -4 },
{ 32802, 10, -4 },
{ -26864, 10, -4 },
{ -21291, 10, -4 },
{ 20909, 10, -4 },
{ 13071, 10, -4 },
{ -3053, 10, -4 },
{ 34927, 10, -4 },
{ -34981, 10, -4 },
{ -25957, 10, -4 },
{ 11517, 10, -4 },
{ 7488, 10, -4 },
{ -39032, 10, -4 },
{ -2781, 10, -3 },
{ -268, 10, -4 },
{ 71, 10, -4 },
{ -20579, 10, -4 },
{ -31875, 10, -4 },
{ -12535, 10, -4 },
{ -21814, 10, -4 },
{ 8382, 10, -4 },
{ -7328, 10, -4 },
{ 21805, 10, -4 },
{ 6095, 10, -4 },
{ 29289, 10, -4 },
{ 22667, 10, -4 },
{ 1692, 10, -3 },
{ 30088, 10, -4 },
{ 38376, 10, -4 },
{ 35515, 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,
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,
25,
26,
28,
29,
30,
30,
31,
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,
37,
14,
20,
15,
21,
14,
22,
15,
23,
15,
28,
30,
29,
31,
25,
34,
26,
35,
25,
32,
26,
33,
28,
32,
29,
33,
38,
39,
42,
43,
31,
44,
45,
40,
41,
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[67.2.2.19,12.05,30.06,30.06,52.07,20.08,51.010,49.011,46.013,17.014,45.015,3
8.016,24.018,22.021,29.023,27.025,37.026,34.028,32.031,54.033,56.035,57.036,40
.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(2
7),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-[[4-(dimethylamino)phenyl]iminomethyl]-65-pentatriaconta
cyclo[67.2.2.19,12.05,30.06,30.06,52.07,20.08,51.010,49.011,46.013,17.014,45.0
15,38.016,24.018,22.021,29.023,27.025,37.026,34.028,32.031,54.033,56.035,57.03
6,40.039,44.041,58.042,60.043,47.048,61.050,62.053,63.055,64.059,64.059,65.019
,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-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-[[4-(dimethylamino)phenyl]iminomethyl]pentatriacontacycl
o[67.2.2.19,12.05,30.06,30.06,52.0
7,20.08,51.010,49.011,46.013,
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(7
4),10(49),11,13(17),14,16(24),18(22),19,21(29),23(27),25,28(32),31(54),33,35(5
7),36(40),37,39(44),41(58),42(60),43(47),45,48(61),50,52,55,62,69(73),70-hentr
iacontaene-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[67.2.2.19,12.05,30.06,30.06,52.07,20.08,51.010,49.011,46.013,17.014,45.015,3
8.016,24.018,22.021,29.023,27.025,37.026,34.028,32.031,54.033,56.035,57.036,40
.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(2
7),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-[[4-(dimethylamino)phenyl]iminomethyl]pentatriacontacycl
o[67.2.2.19,12.05,30.06,30.06,52.07,20.08,51.010,49.011,46.013,17.014,45.015,3
8.016,24.018,22.021,29.023,27.025,37.026,34.028,32.031,54.033,56.035,57.036,40
.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(2
7),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-[[4-(dimethylamino)phenyl]iminomethyl]pentatriacontacycl
o[67.2.2.19,12.05,30.06,30.06,52.07,20.08,51.010,49.011,46.013,17.014,45.015,3
8.016,24.018,22.021,29.023,27.025,37.026,34.028,32.031,54.033,56.035,57.036,40
.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(2
7),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/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)83-73-59-47-36-27-23-24-26-31-25(23)32
-29-34(27)42(47)53-45-38(29)49-40(32)51-44(31)52-41-33(26)30-35-28(24)37(36)48
-43(35)54-46-39(30)50(41)62-66-56(46)68(64(54)74(83)60(48)59)78-70-69-75-65(55
(45)67(63(53)73)77(69)84(78,80)83)61(49)71-57(51)58(52)72(62)82(79,76(66)70)81
(71,75)79/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 "CDPXRNHGNJDQDH-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%12C%13=C%14C%15=C%16C%17=C%14C%14=C%18C%13=C%11C%11=C5C5=C9C9=C%13C22C
35C%11=C%18C3=C%14C5=C%11C%14=C%18C%19=C(C6=C6C%20=C%19C(=C%16C%20=C%16C%15=C%
12C%12=C%16C6=C7C1=C%12%10)C%14=C%175)C(=C89)C%18=C%13C%11=C23)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%12C%13=C%14C%15=C%16C%17=C%14C%14=C%18C%13=C%11C%11=C5C5=C9C9=C%13C22C
35C%11=C%18C3=C%14C5=C%11C%14=C%18C%19=C(C6=C6C%20=C%19C(=C%16C%20=C%16C%15=C%
12C%12=C%16C6=C7C1=C%12%10)C%14=C%175)C(=C89)C%18=C%13C%11=C23)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
}
}
}