PC-Compounds ::= {
{
id {
id cid 16156609
},
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
},
element {
o,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 2,
value -1
},
{
aid 5,
value 1
}
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
28,
29,
29,
29,
30,
31,
32,
32,
33,
34,
35,
36,
36,
37,
38,
39,
40,
40,
41,
41,
42,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
50,
51,
52,
53,
54,
55,
56,
57,
57,
58,
59,
59,
59,
60,
60,
61,
61,
62,
62,
62,
63,
64,
65,
66,
67,
67,
68,
69,
70,
71,
72,
74,
74,
74,
75,
75,
75,
76,
76,
77,
77,
78,
78,
79,
79,
80,
80,
81,
82,
83,
83,
84,
84,
85,
85,
86,
86
},
aid2 {
39,
5,
5,
38,
76,
87,
9,
11,
12,
13,
8,
10,
14,
18,
10,
15,
19,
11,
20,
21,
26,
38,
29,
39,
16,
22,
17,
23,
16,
24,
17,
25,
17,
30,
32,
31,
33,
27,
36,
28,
37,
27,
34,
28,
35,
30,
34,
31,
35,
59,
88,
89,
40,
41,
62,
90,
91,
44,
45,
33,
46,
47,
42,
43,
37,
48,
49,
92,
93,
42,
52,
43,
53,
50,
51,
50,
54,
51,
55,
54,
56,
55,
56,
52,
57,
53,
58,
60,
61,
63,
64,
65,
66,
67,
58,
68,
69,
74,
94,
95,
63,
65,
64,
66,
75,
96,
97,
68,
69,
70,
71,
70,
71,
72,
73,
72,
73,
73,
77,
98,
99,
78,
100,
101,
83,
84,
79,
80,
81,
82,
81,
102,
82,
103,
104,
105,
85,
106,
86,
107,
87,
108,
87,
109
},
order {
double,
single,
double,
double,
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
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 10,
bottom 14,
below 18,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 10,
bottom 15,
below 19,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 6,
top 9,
bottom 29,
below 39,
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
},
conformers {
{
x {
{ 11637, 10, -3 },
{ 2, 10, 0 },
{ 34351, 10, -4 },
{ 5237, 10, -3 },
{ 29975, 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 },
{ 110629, 10, -4 },
{ 72736, 10, -4 },
{ 10891, 10, -3 },
{ 86647, 10, -4 },
{ 52978, 10, -4 },
{ 67787, 10, -4 },
{ 58766, 10, -4 },
{ 103267, 10, -4 },
{ 58766, 10, -4 },
{ 118207, 10, -4 },
{ 119333, 10, -4 },
{ 62345, 10, -4 },
{ 107939, 10, -4 },
{ 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 },
{ 107639, 10, -4 },
{ 105107, 10, -4 },
{ 41033, 10, -4 },
{ 123381, 10, -4 },
{ 95965, 10, -4 },
{ 80602, 10, -4 },
{ 41823, 10, -4 },
{ 50772, 10, -4 },
{ 132954, 10, -4 },
{ 135199, 10, -4 },
{ 82554, 10, -4 },
{ 82992, 10, -4 },
{ 3677, 10, -3 },
{ 116676, 10, -4 },
{ 89858, 10, -4 },
{ 43151, 10, -4 },
{ 72967, 10, -4 },
{ 33265, 10, -4 },
{ 53864, 10, -4 },
{ 70963, 10, -4 },
{ 25878, 10, -4 },
{ 62529, 10, -4 },
{ 32989, 10, -4 },
{ 62423, 10, -4 },
{ 42621, 10, -4 },
{ 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 },
{ 36796, 10, -4 },
{ 51148, 10, -4 },
{ 31197, 10, -4 },
{ 45549, 10, -4 },
{ 35574, 10, -4 },
{ 67771, 10, -4 },
{ 78253, 10, -4 },
{ 11455, 10, -3 },
{ 105635, 10, -4 },
{ 65058, 10, -4 },
{ 108213, 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 },
{ 25013, 10, -4 },
{ 48262, 10, -4 }
},
y {
{ 35478, 10, -4 },
{ 37204, 10, -4 },
{ 46902, 10, -4 },
{ 4767, 10, -4 },
{ 3791, 10, -3 },
{ 3163, 10, -3 },
{ 2191, 10, -4 },
{ 7191, 10, -4 },
{ 4162, 10, -3 },
{ -2813, 10, -4 },
{ 36243, 10, -4 },
{ 22538, 10, -4 },
{ 32606, 10, -4 },
{ 7191, 10, -4 },
{ 17191, 10, -4 },
{ 17191, 10, -4 },
{ 22191, 10, -4 },
{ -8224, 10, -4 },
{ 2123, 10, -4 },
{ 35036, 10, -4 },
{ 48728, 10, -4 },
{ 17399, 10, -4 },
{ 37884, 10, -4 },
{ 1845, 10, -4 },
{ 2226, 10, -3 },
{ -11558, 10, -4 },
{ 24851, 10, -4 },
{ 4693, 10, -3 },
{ 32435, 10, -4 },
{ -9295, 10, -4 },
{ 14239, 10, -4 },
{ -13501, 10, -4 },
{ -8293, 10, -4 },
{ 6983, 10, -4 },
{ 32676, 10, -4 },
{ 32007, 10, -4 },
{ 50875, 10, -4 },
{ 5473, 10, -4 },
{ 40856, 10, -4 },
{ 5256, 10, -4 },
{ 50003, 10, -4 },
{ -1826, 10, -4 },
{ 35325, 10, -4 },
{ -19617, 10, -4 },
{ 9478, 10, -4 },
{ -23603, 10, -4 },
{ -853, 10, -3 },
{ 23379, 10, -4 },
{ 505, 10, -2 },
{ -11519, 10, -4 },
{ 28116, 10, -4 },
{ 12936, 10, -4 },
{ 49716, 10, -4 },
{ -26578, 10, -4 },
{ -636, 10, -4 },
{ -18685, 10, -4 },
{ 29174, 10, -4 },
{ 39481, 10, -4 },
{ -17532, 10, -4 },
{ -37006, 10, -4 },
{ 18756, 10, -4 },
{ 25287, 10, -4 },
{ -28552, 10, -4 },
{ 47762, 10, -4 },
{ -33744, 10, -4 },
{ -6106, 10, -4 },
{ -28689, 10, -4 },
{ -50875, 10, -4 },
{ 222, 10, -3 },
{ -34568, 10, -4 },
{ -16259, 10, -4 },
{ -44957, 10, -4 },
{ -22705, 10, -4 },
{ -19905, 10, -4 },
{ 15792, 10, -4 },
{ 13053, 10, -4 },
{ -18347, 10, -4 },
{ 5269, 10, -4 },
{ -10258, 10, -4 },
{ -13075, 10, -4 },
{ -2383, 10, -4 },
{ -4821, 10, -4 },
{ 12347, 10, -4 },
{ 22044, 10, -4 },
{ 20633, 10, -4 },
{ 3033, 10, -3 },
{ 29624, 10, -4 },
{ -12764, 10, -4 },
{ -7191, 10, -4 },
{ 35009, 10, -4 },
{ 27171, 10, -4 },
{ 11047, 10, -4 },
{ 4705, 10, -3 },
{ -20881, 10, -4 },
{ -11857, 10, -4 },
{ 25617, 10, -4 },
{ 21588, 10, -4 },
{ -24932, 10, -4 },
{ -1371, 10, -3 },
{ 13832, 10, -4 },
{ 14172, 10, -4 },
{ -6479, 10, -4 },
{ -17775, 10, -4 },
{ 1565, 10, -4 },
{ -7713, 10, -4 },
{ 6772, 10, -4 },
{ 22482, 10, -4 },
{ 20195, 10, -4 },
{ 35905, 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 {
7,
8,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
27,
28,
30,
31,
32,
32,
33,
34,
35,
36,
36,
37,
40,
40,
41,
41,
42,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
50,
51,
52,
53,
54,
55,
56,
57,
57,
58,
60,
60,
61,
61,
63,
64,
65,
66,
67,
67,
68,
69,
70,
71,
72,
76,
76,
77,
77,
78,
78,
79,
80,
83,
84,
85,
86
},
aid2 {
18,
19,
39,
16,
22,
17,
23,
16,
24,
17,
25,
17,
30,
32,
31,
33,
27,
36,
28,
37,
27,
34,
28,
35,
30,
34,
31,
35,
40,
41,
44,
45,
33,
46,
47,
42,
43,
37,
48,
49,
42,
52,
43,
53,
50,
51,
50,
54,
51,
55,
54,
56,
55,
56,
52,
57,
53,
58,
60,
61,
63,
64,
65,
66,
67,
58,
68,
69,
63,
65,
64,
66,
68,
69,
70,
71,
70,
71,
72,
73,
72,
73,
73,
83,
84,
79,
80,
81,
82,
81,
82,
85,
86,
87,
87
}
}
}
}
}
},
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 { 486, 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 3
},
{
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 '00000371E07F3000000000000000000000001830000183060C103060
C1830608000000015400001E00040000000E08E1980630C0C2104000A9023C73C7008200002002
0028880120648A08203280919180200060800008C8071888C08FC0008200001000008001040000
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-nitrophenyl)iminomethyl]pentatriacontacyclo[67.2.2.1
9,12.05,30.06,30.06,52.07,20.08,51.010,49.011,46.013,17.014,45.015,38.016,24.0
18,22.021,29.023,27.025,37.026,34.028,32.031,54.033,56.035,57.036,40.039,44.04
1,58.042,60.043,47.048,61.050,62.053,63.055,64.059,64.059,65.019,74]tetrahepta
conta-1(72),7,9(74),10(49),11,13(17),14,16(24),18(22),19,21(29),23(27),25,28(3
2),31(54),33,35(57),36(40),37,39(44),41(58),42(60),43(47),45,48(61),50,52,55,6
2,69(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-nitrophenyl)iminomethyl]-65-pentatriacontacyclo[67.2
.2.19,12.05,30.06,30.06,52.07,20.08,51.010,49.011,46.013,17.014,45.015,38.016,
24.018,22.021,29.023,27.025,37.026,34.028,32.031,54.033,56.035,57.036,40.039,4
4.041,58.042,60.043,47.048,61.050,62.053,63.055,64.059,64.059,65.019,74]tetrah
eptaconta-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-nitrophenyl)iminomethyl]pentatriacontacyclo[67.2.2.1
9,12.05,30.06,30.06,52.07,20<
/SUP>.08,51.010,49.011,46.013,17.0
14,45.015,38.016,24.018,22.02
1,29.023,27.025,37.026,34.028,32.031,54.033,56.035,57.036,40.0
39,44.041,58.042,60.043,47.04
8,61.050,62.053,63.055,64.059,64.059,65.019,74]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-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-nitrophenyl)iminomethyl]pentatriacontacyclo[67.2.2.1
9,12.05,30.06,30.06,52.07,20.08,51.010,49.011,46.013,17.014,45.015,38.016,24.0
18,22.021,29.023,27.025,37.026,34.028,32.031,54.033,56.035,57.036,40.039,44.04
1,58.042,60.043,47.048,61.050,62.053,63.055,64.059,64.059,65.019,74]tetrahepta
conta-1(72),7,9(74),10(49),11,13(17),14,16(24),18(22),19,21(29),23(27),25,28(3
2),31(54),33,35(57),36(40),37,39(44),41(58),42(60),43(47),45,48(61),50,52,55,6
2,69(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-nitrophenyl)iminomethyl]pentatriacontacyclo[67.2.2.1
9,12.05,30.06,30.06,52.07,20.08,51.010,49.011,46.013,17.014,45.015,38.016,24.0
18,22.021,29.023,27.025,37.026,34.028,32.031,54.033,56.035,57.036,40.039,44.04
1,58.042,60.043,47.048,61.050,62.053,63.055,64.059,64.059,65.019,74]tetrahepta
conta-1(72),7,9(74),10(49),11,13(17),14,16(24),18(22),19,21(29),23(27),25,28(3
2),31(54),33,35(57),36(40),37,39(44),41(58),42(60),43(47),45,48(61),50,52,55,6
2,69(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-nitrophenyl)iminomethyl]pentatriacontacyclo[67.2.2.1
9,12.05,30.06,30.06,52.07,20.08,51.010,49.011,46.013,17.014,45.015,38.016,24.0
18,22.021,29.023,27.025,37.026,34.028,32.031,54.033,56.035,57.036,40.039,44.04
1,58.042,60.043,47.048,61.050,62.053,63.055,64.059,64.059,65.019,74]tetrahepta
conta-1(72),7,9(74),10(49),11,13(17),14,16(24),18(22),19,21(29),23(27),25,28(3
2),31(54),33,35(57),36(40),37,39(44),41(58),42(60),43(47),45,48(61),50,52,55,6
2,69(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/C82H22N2O3/c85-16-78-14-2-4-18-7-5-17(6-8-18)3-1-
13-77(15-83-19-9-11-20(12-10-19)84(86)87)79-69-55-49-38-30-23-21-22-24-29(23)4
2(49)50-39-31(24)28-33-26(22)35-34-25(21)32-27(30)36-43-51-40(32)45(34)57-58-4
6(35)41(33)52-44-37(28)48(39)60-64-54(44)66-62(52)72(58)81(78)71(57)61(51)65-5
3(43)63(59(69)47(36)38)73(79)67-68(76(66)82(78,81)75(65)67)74(64)80(77,79)70(6
0)56(50)55/h5-12,15-16H,1-4,13-14H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JLKXYLAQQMDLFP-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 { 156, 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 "1082.16304257"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C82H22N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1083.1"
},
{
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%11C%12=C%13C%14=C%
15C%16=C%13C%13=C%17C%12=C%10C%10=C9C9=C7C7=C%12C%18=C%19C%20=C%21C(=C%16C%16=
C%21C%18=C%18C%12%12C9(C%10=C%17C%18=C%16%13)C%12(C1)C=NC1=CC=C(C=C1)[N+](=O)[
O-])C1=C%15C9=C%10C%14=C%11C%11=C%10C(=C4C8=C%113)C3=C5C(=C%20C1=C93)C%19=C67)
C=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%11C%12=C%13C%14=C%
15C%16=C%13C%13=C%17C%12=C%10C%10=C9C9=C7C7=C%12C%18=C%19C%20=C%21C(=C%16C%16=
C%21C%18=C%18C%12%12C9(C%10=C%17C%18=C%16%13)C%12(C1)C=NC1=CC=C(C=C1)[N+](=O)[
O-])C1=C%15C9=C%10C%14=C%11C%11=C%10C(=C4C8=C%113)C3=C5C(=C%20C1=C93)C%19=C67)
C=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 { 752, 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 "1082.16304257"
}
},
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
}
}
}