PC-Compounds ::= {
{
id {
id cid 16156417
},
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
},
element {
o,
o,
o,
o,
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,
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
},
charge {
{
aid 1,
value -1
},
{
aid 3,
value -1
},
{
aid 7,
value 1
},
{
aid 8,
value 1
}
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
6,
6,
7,
8,
9,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
32,
33,
34,
35,
36,
37,
37,
38,
39,
39,
40,
41,
42,
43,
43,
44,
44,
45,
46,
47,
47,
48,
48,
49,
49,
50,
50,
51,
51,
52,
52,
53,
54,
55,
56,
57,
58,
59,
60,
60,
61,
62,
62,
63,
63,
64,
64,
64,
65,
65,
65,
66,
67,
68,
69,
70,
70,
71,
72,
73,
74,
75,
77,
77,
77,
78,
78,
78,
79,
79,
80,
80,
81,
81,
82,
82,
83,
83,
84,
84,
85,
86,
87,
87,
88,
88,
89,
89,
90,
90,
91,
91,
92,
92,
93,
93,
94,
94
},
aid2 {
7,
7,
8,
8,
41,
79,
42,
80,
95,
96,
12,
14,
15,
16,
11,
13,
17,
21,
13,
18,
22,
14,
23,
24,
29,
41,
30,
42,
19,
25,
20,
26,
19,
27,
20,
28,
20,
33,
37,
34,
38,
31,
39,
32,
40,
31,
35,
32,
36,
33,
35,
34,
36,
64,
97,
98,
65,
99,
100,
43,
44,
47,
48,
45,
46,
38,
49,
50,
40,
51,
52,
101,
102,
45,
55,
46,
56,
53,
54,
53,
57,
54,
58,
57,
59,
58,
59,
55,
60,
56,
61,
62,
63,
66,
67,
68,
69,
70,
61,
71,
72,
66,
68,
67,
69,
77,
103,
104,
78,
105,
106,
71,
72,
73,
74,
73,
74,
75,
76,
75,
76,
76,
81,
107,
108,
82,
109,
110,
87,
88,
89,
90,
83,
84,
85,
86,
85,
111,
86,
112,
113,
114,
91,
115,
92,
116,
93,
117,
94,
118,
95,
119,
95,
120,
96,
121,
96,
122
},
order {
single,
double,
single,
double,
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,
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
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 13,
bottom 17,
below 21,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 13,
bottom 18,
below 22,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 9,
top 12,
bottom 30,
below 42,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 34351, 10, -4 },
{ 113052, 10, -4 },
{ 95758, 10, -4 },
{ 5237, 10, -3 },
{ 106886, 10, -4 },
{ 29975, 10, -4 },
{ 104681, 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 },
{ 10891, 10, -3 },
{ 72736, 10, -4 },
{ 110629, 10, -4 },
{ 52978, 10, -4 },
{ 86647, 10, -4 },
{ 58766, 10, -4 },
{ 103267, 10, -4 },
{ 58766, 10, -4 },
{ 67787, 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 },
{ 3677, 10, -3 },
{ 82992, 10, -4 },
{ 82554, 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 },
{ 106335, 10, -4 },
{ 103277, 10, -4 },
{ 122096, 10, -4 },
{ 109274, 10, -4 },
{ 11242, 10, -3 },
{ 11555, 10, -3 },
{ 118998, 10, -4 },
{ 36796, 10, -4 },
{ 51148, 10, -4 },
{ 97412, 10, -4 },
{ 114706, 10, -4 },
{ 31197, 10, -4 },
{ 45549, 10, -4 },
{ 96861, 10, -4 },
{ 114155, 10, -4 },
{ 35574, 10, -4 },
{ 105232, 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 },
{ 34083, 10, -4 },
{ 57332, 10, -4 },
{ 92222, 10, -4 },
{ 120238, 10, -4 },
{ 25013, 10, -4 },
{ 48262, 10, -4 },
{ 91328, 10, -4 },
{ 119345, 10, -4 }
},
y {
{ 7154, 10, -4 },
{ 16851, 10, -4 },
{ 67056, 10, -4 },
{ 66101, 10, -4 },
{ -25283, 10, -4 },
{ 21647, 10, -4 },
{ 786, 10, -3 },
{ 61586, 10, -4 },
{ 158, 10, -3 },
{ -22859, 10, -4 },
{ -27859, 10, -4 },
{ 1157, 10, -3 },
{ -32864, 10, -4 },
{ 6193, 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 },
{ -41609, 10, -4 },
{ 2385, 10, -4 },
{ 1688, 10, -3 },
{ -5199, 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 },
{ -24578, 10, -4 },
{ 16177, 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 },
{ -11294, 10, -4 },
{ -67056, 10, -4 },
{ -47583, 10, -4 },
{ -4763, 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 },
{ -49956, 10, -4 },
{ -14258, 10, -4 },
{ -16998, 10, -4 },
{ 31632, 10, -4 },
{ -48398, 10, -4 },
{ -24782, 10, -4 },
{ -40308, 10, -4 },
{ -43125, 10, -4 },
{ -32433, 10, -4 },
{ -34871, 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 },
{ -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 },
{ -3653, 10, -3 },
{ -47825, 10, -4 },
{ -28485, 10, -4 },
{ -37764, 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 }
},
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 {
10,
11,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
31,
32,
33,
34,
35,
36,
37,
37,
38,
39,
39,
40,
43,
43,
44,
44,
45,
46,
47,
47,
48,
48,
49,
49,
50,
50,
51,
51,
52,
52,
53,
54,
55,
56,
57,
58,
59,
60,
60,
61,
62,
62,
63,
63,
66,
67,
68,
69,
70,
70,
71,
72,
73,
74,
75,
79,
79,
80,
80,
81,
81,
82,
82,
83,
84,
87,
88,
89,
90,
91,
92,
93,
94
},
aid2 {
21,
22,
42,
19,
25,
20,
26,
19,
27,
20,
28,
20,
33,
37,
34,
38,
31,
39,
32,
40,
31,
35,
32,
36,
33,
35,
34,
36,
43,
44,
47,
48,
45,
46,
38,
49,
50,
40,
51,
52,
45,
55,
46,
56,
53,
54,
53,
57,
54,
58,
57,
59,
58,
59,
55,
60,
56,
61,
62,
63,
66,
67,
68,
69,
70,
61,
71,
72,
66,
68,
67,
69,
71,
72,
73,
74,
73,
74,
75,
76,
75,
76,
76,
87,
88,
89,
90,
83,
84,
85,
86,
85,
86,
91,
92,
93,
94,
95,
95,
96,
96
}
}
}
}
}
},
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 { 52, 10, 2 }
},
{
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 6
},
{
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 '00000371E07FB800000000000000000000001830000183060C103060
C1830608000000015400001C00040000000E08C1180430C0C2104000A102346347008200002002
0028880020648A08202280919180200060800008C8071080C00FC0008200001000008001040000
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-(4-nitrophenyl)-1-[65-[(4-nitrophenyl)iminomethyl]-5-pen
tatriacontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,
29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,3
4.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62
.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 "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-(4-nitrophenyl)-1-[65-[(4-nitrophenyl)iminomethyl]-5-pen
tatriacontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,
29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,3
4.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62
.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 "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-(4-nitrophenyl)-1-[65-[(4-nitrophenyl)iminomethyl
]-5-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
.021,53.023,52.024,35.026,34.027,31.036,51.038,50.039,47.041,46
.044,61.045,63.048,64.049,54
.055,64.057,62.063,65.037,74]tetra
heptaconta-1(72),7(32),8,10(43),11,13,15,17,19(58),20(56),21(53),22,24,26,28,3
0,33(74),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-hentriacontaeny
l]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-(4-nitrophenyl)-1-[65-[(4-nitrophenyl)iminomethyl]-5-pen
tatriacontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,
29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,3
4.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62
.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 "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-(4-nitrophenyl)-1-[65-[(4-nitrophenyl)iminomethyl]-5-pen
tatriacontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,
29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,3
4.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62
.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 "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4-nitrophenyl)-[[5-[(4-nitrophenyl)iminomethyl]-65-pentat
riacontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.
013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.0
27,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.06
3,65.037,74]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),7
0-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/C88H26N4O4/c93-91(94)25-13-9-23(10-14-25)89-19-83
-17-1-3-21-5-7-22(8-6-21)4-2-18-84(20-90-24-11-15-26(16-12-24)92(95)96)86-77-6
3-55-44-36-29-27-28-30-35(29)48(55)56-45-37(30)34-39-32(28)41-40-31(27)38-33(3
6)42-49-57-46(38)51(40)61-62-52(41)47(39)58-50-43(34)54(45)66-70-60(50)72-68(5
8)76(62)85(83)75(61)67(57)71-59(49)69(65(77)53(42)44)79(86)73-74(82(72)88(83,8
5)81(71)73)80(70)87(84,86)78(66)64(56)63/h5-16,19-20H,1-4,17-18H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UHIKLPXBKZHMIQ-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 { 173, 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 "1202.19540532"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C88H26N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1203.2"
},
{
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=C(C=C1)[N+](=O)[O-])C=NC1=CC=C(C=C1)[N+](=O)[O-])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=C(C=C1)[N+](=O)[O-])C=NC1=CC=C(C=C1)[N+](=O)[O-])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 { 116, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1202.19540532"
}
},
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
}
}
}