PC-Compounds ::= {
{
id {
id cid 16155916
},
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
},
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,
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,
57,
57,
58,
58,
58,
59,
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,
76,
76,
77,
77,
78,
78,
79,
80,
81,
81,
82,
82,
83,
83,
84,
84,
85,
85,
86,
86,
87,
87,
88,
88,
89,
90
},
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,
58,
91,
92,
59,
93,
94,
37,
38,
41,
42,
39,
40,
32,
43,
44,
34,
45,
46,
95,
96,
39,
49,
40,
50,
47,
48,
47,
51,
48,
52,
51,
53,
52,
53,
49,
54,
50,
55,
56,
57,
60,
61,
62,
63,
64,
55,
65,
66,
60,
62,
61,
63,
71,
97,
98,
72,
99,
100,
65,
66,
67,
68,
67,
68,
69,
70,
69,
70,
70,
75,
101,
102,
76,
103,
104,
81,
82,
83,
84,
77,
78,
79,
80,
79,
105,
80,
106,
107,
108,
85,
109,
86,
110,
87,
111,
88,
112,
89,
113,
89,
114,
90,
115,
90,
116,
117,
118
},
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,
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
}
},
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
},
conformers {
{
x {
{ 4795, 10, -3 },
{ 102467, 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 },
{ 69433, 10, -4 },
{ 10449, 10, -3 },
{ 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 },
{ 57925, 10, -4 },
{ 94095, 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 },
{ 3235, 10, -3 },
{ 78572, 10, -4 },
{ 78134, 10, -4 },
{ 112256, 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 },
{ 88419, 10, -4 },
{ 116865, 10, -4 },
{ 42351, 10, -4 },
{ 101915, 10, -4 },
{ 98857, 10, -4 },
{ 117676, 10, -4 },
{ 104854, 10, -4 },
{ 108001, 10, -4 },
{ 11113, 10, -3 },
{ 114578, 10, -4 },
{ 46728, 10, -4 },
{ 32376, 10, -4 },
{ 110286, 10, -4 },
{ 92992, 10, -4 },
{ 41129, 10, -4 },
{ 26778, 10, -4 },
{ 109735, 10, -4 },
{ 92441, 10, -4 },
{ 31154, 10, -4 },
{ 100812, 10, -4 },
{ 63351, 10, -4 },
{ 73833, 10, -4 },
{ 110131, 10, -4 },
{ 101215, 10, -4 },
{ 60639, 10, -4 },
{ 88563, 10, -4 },
{ 72916, 10, -4 },
{ 80629, 10, -4 },
{ 118447, 10, -4 },
{ 107281, 10, -4 },
{ 84789, 10, -4 },
{ 88662, 10, -4 },
{ 122747, 10, -4 },
{ 11088, 10, -3 },
{ 99939, 10, -4 },
{ 112044, 10, -4 },
{ 106349, 10, -4 },
{ 120062, 10, -4 },
{ 52912, 10, -4 },
{ 29663, 10, -4 },
{ 115819, 10, -4 },
{ 87802, 10, -4 },
{ 43842, 10, -4 },
{ 20593, 10, -4 },
{ 114925, 10, -4 },
{ 86909, 10, -4 },
{ 27683, 10, -4 },
{ 10047, 10, -3 }
},
y {
{ -17556, 10, -4 },
{ 29375, 10, -4 },
{ 9307, 10, -4 },
{ -15132, 10, -4 },
{ -20132, 10, -4 },
{ 19298, 10, -4 },
{ -25136, 10, -4 },
{ 1392, 10, -3 },
{ 10283, 10, -4 },
{ 215, 10, -4 },
{ -5132, 10, -4 },
{ -15132, 10, -4 },
{ -132, 10, -4 },
{ -5132, 10, -4 },
{ -202, 10, -2 },
{ -30547, 10, -4 },
{ 26406, 10, -4 },
{ 12714, 10, -4 },
{ 15561, 10, -4 },
{ -4924, 10, -4 },
{ -63, 10, -4 },
{ -20478, 10, -4 },
{ -33881, 10, -4 },
{ 10112, 10, -4 },
{ 24607, 10, -4 },
{ 2528, 10, -4 },
{ -8084, 10, -4 },
{ -31618, 10, -4 },
{ 10353, 10, -4 },
{ -1534, 10, -3 },
{ -30616, 10, -4 },
{ -35824, 10, -4 },
{ 36552, 10, -4 },
{ 21607, 10, -4 },
{ -1685, 10, -3 },
{ 23905, 10, -4 },
{ 2768, 10, -3 },
{ -17067, 10, -4 },
{ 13002, 10, -4 },
{ -24149, 10, -4 },
{ -12845, 10, -4 },
{ -4194, 10, -3 },
{ -30853, 10, -4 },
{ -45926, 10, -4 },
{ 41867, 10, -4 },
{ 1056, 10, -4 },
{ 5793, 10, -4 },
{ -33842, 10, -4 },
{ 37687, 10, -4 },
{ -9387, 10, -4 },
{ -22959, 10, -4 },
{ -48901, 10, -4 },
{ -41008, 10, -4 },
{ 42884, 10, -4 },
{ 3915, 10, -3 },
{ -3567, 10, -4 },
{ -59329, 10, -4 },
{ -39855, 10, -4 },
{ 2964, 10, -4 },
{ 25439, 10, -4 },
{ -50875, 10, -4 },
{ -28429, 10, -4 },
{ -56067, 10, -4 },
{ -44509, 10, -4 },
{ -20103, 10, -4 },
{ -4991, 10, -3 },
{ -38582, 10, -4 },
{ -56891, 10, -4 },
{ -30203, 10, -4 },
{ -39903, 10, -4 },
{ -42228, 10, -4 },
{ -6531, 10, -4 },
{ -927, 10, -3 },
{ 3936, 10, -3 },
{ -4067, 10, -3 },
{ -17054, 10, -4 },
{ -32581, 10, -4 },
{ -35398, 10, -4 },
{ -24705, 10, -4 },
{ -27144, 10, -4 },
{ -279, 10, -4 },
{ -9976, 10, -4 },
{ 44829, 10, -4 },
{ 43874, 10, -4 },
{ 8007, 10, -4 },
{ -169, 10, -3 },
{ 54814, 10, -4 },
{ 53859, 10, -4 },
{ 7301, 10, -4 },
{ 59329, 10, -4 },
{ -35086, 10, -4 },
{ -29514, 10, -4 },
{ 12686, 10, -4 },
{ 4848, 10, -4 },
{ -11276, 10, -4 },
{ 26704, 10, -4 },
{ -43204, 10, -4 },
{ -3418, 10, -3 },
{ 3294, 10, -4 },
{ -735, 10, -4 },
{ -47255, 10, -4 },
{ -36033, 10, -4 },
{ -8491, 10, -4 },
{ -8151, 10, -4 },
{ -28802, 10, -4 },
{ -40098, 10, -4 },
{ -20758, 10, -4 },
{ -30036, 10, -4 },
{ 159, 10, -4 },
{ -15551, 10, -4 },
{ 4203, 10, -3 },
{ 40483, 10, -4 },
{ 13582, 10, -4 },
{ -2128, 10, -4 },
{ 58206, 10, -4 },
{ 56658, 10, -4 },
{ 12439, 10, -4 },
{ 6552, 10, -3 }
},
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,
56,
56,
57,
57,
60,
61,
62,
63,
64,
64,
65,
66,
67,
68,
69,
73,
73,
74,
74,
75,
75,
76,
76,
77,
78,
81,
82,
83,
84,
85,
86,
87,
88
},
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,
56,
57,
60,
61,
62,
63,
64,
55,
65,
66,
60,
62,
61,
63,
65,
66,
67,
68,
67,
68,
69,
70,
69,
70,
70,
81,
82,
83,
84,
77,
78,
79,
80,
79,
80,
85,
86,
87,
88,
89,
89,
90,
90
}
}
}
}
}
},
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 { 488, 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 '00000371E07F0000000000000000000000001830000183060C103060
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-[65-(phenyliminomethyl)-5-pentatriacontacyclo[6
7.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,59.014,18.0
15,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,31.036,51.03
8,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65.037,74]tet
raheptaconta-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-hentriacontae
nyl]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-[65-(phenyliminomethyl)-5-pentatriacontacyclo[6
7.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,59.014,18.0
15,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,31.036,51.03
8,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65.037,74]tet
raheptaconta-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-hentriacontae
nyl]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-[65-(phenyliminomethyl)-5-pentatriaconta
cyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,59.014,18.015,28.016,25
.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,
41,44(61),45,47,49,51,54,57(62),59,69(73),70-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-[65-(phenyliminomethyl)-5-pentatriacontacyclo[6
7.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,59.014,18.0
15,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,31.036,51.03
8,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65.037,74]tet
raheptaconta-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-hentriacontae
nyl]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-[65-(phenyliminomethyl)-5-pentatriacontacyclo[6
7.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,59.014,18.0
15,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,31.036,51.03
8,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65.037,74]tet
raheptaconta-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-hentriacontae
nyl]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-[[5-(phenyliminomethyl)-65-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,
28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,31.036,51.038,5
0.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65.037,74]tetrah
eptaconta-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-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/C88H28N2/c1-3-11-25(12-4-1)89-21-83-19-7-9-23-15-
17-24(18-16-23)10-8-20-84(22-90-26-13-5-2-6-14-26)86-77-63-55-44-36-29-27-28-3
0-35(29)48(55)56-45-37(30)34-39-32(28)41-40-31(27)38-33(36)42-49-57-46(38)51(4
0)61-62-52(41)47(39)58-50-43(34)54(45)66-70-60(50)72-68(58)76(62)85(83)75(61)6
7(57)71-59(49)69(65(77)53(42)44)79(86)73-74(82(72)88(83,85)81(71)73)80(70)87(8
4,86)78(66)64(56)63/h1-6,11-18,21-22H,7-10,19-20H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XPMDVDIVDWAOCZ-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 { 177, 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 "1112.225248902"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C88H28N2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1113.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC2=CC=C(CCCC3(C45C36C7=C8C9=C3C%10=C%11C9=C9C%12=C%13C%
14=C%15C(=C6C8=C9%14)C6=C4C4=C8C5=C5C7=C3C3=C5C5=C8C7=C8C5=C5C3=C%10C3=C5C5=C8
C8=C9C5=C5C3=C%11C%12=C5C3=C%13C5%10C%15(C6=C6C4=C7C8=C6C5=C93)C%10(C1)C=NC1=C
C=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 "C1CC2=CC=C(CCCC3(C45C36C7=C8C9=C3C%10=C%11C9=C9C%12=C%13C%
14=C%15C(=C6C8=C9%14)C6=C4C4=C8C5=C5C7=C3C3=C5C5=C8C7=C8C5=C5C3=C%10C3=C5C5=C8
C8=C9C5=C5C3=C%11C%12=C5C3=C%13C5%10C%15(C6=C6C4=C7C8=C6C5=C93)C%10(C1)C=NC1=C
C=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 "1112.225248902"
}
},
count {
heavy-atom 90,
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
}
}
}