PC-Compounds ::= {
{
id {
id cid 16156198
},
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,
33,
34,
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,
10,
12,
13,
8,
11,
14,
18,
11,
15,
19,
10,
20,
21,
26,
38,
29,
39,
16,
22,
17,
23,
16,
24,
17,
25,
17,
30,
34,
31,
35,
27,
36,
28,
37,
27,
32,
28,
33,
30,
32,
31,
33,
59,
88,
89,
40,
41,
62,
90,
91,
44,
45,
42,
43,
35,
46,
47,
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,
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
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 11,
bottom 14,
below 18,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 11,
bottom 15,
below 19,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 6,
top 9,
bottom 26,
below 38,
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 {
{ 46492, 10, -4 },
{ 146424, 10, -4 },
{ 154414, 10, -4 },
{ 110492, 10, -4 },
{ 145983, 10, -4 },
{ 84316, 10, -4 },
{ 70729, 10, -4 },
{ 62068, 10, -4 },
{ 84758, 10, -4 },
{ 93189, 10, -4 },
{ 62066, 10, -4 },
{ 88328, 10, -4 },
{ 70889, 10, -4 },
{ 79389, 10, -4 },
{ 62068, 10, -4 },
{ 79389, 10, -4 },
{ 70729, 10, -4 },
{ 70889, 10, -4 },
{ 52968, 10, -4 },
{ 102306, 10, -4 },
{ 77012, 10, -4 },
{ 97389, 10, -4 },
{ 61909, 10, -4 },
{ 88328, 10, -4 },
{ 52968, 10, -4 },
{ 103032, 10, -4 },
{ 104751, 10, -4 },
{ 66858, 10, -4 },
{ 67975, 10, -4 },
{ 8077, 10, -3 },
{ 471, 10, -2 },
{ 97389, 10, -4 },
{ 52888, 10, -4 },
{ 61909, 10, -4 },
{ 52888, 10, -4 },
{ 112329, 10, -4 },
{ 113455, 10, -4 },
{ 102061, 10, -4 },
{ 56467, 10, -4 },
{ 110386, 10, -4 },
{ 56906, 10, -4 },
{ 102749, 10, -4 },
{ 42754, 10, -4 },
{ 82552, 10, -4 },
{ 37953, 10, -4 },
{ 64681, 10, -4 },
{ 42579, 10, -4 },
{ 118262, 10, -4 },
{ 101761, 10, -4 },
{ 99229, 10, -4 },
{ 35156, 10, -4 },
{ 117503, 10, -4 },
{ 90088, 10, -4 },
{ 74725, 10, -4 },
{ 35945, 10, -4 },
{ 44894, 10, -4 },
{ 127077, 10, -4 },
{ 129321, 10, -4 },
{ 110798, 10, -4 },
{ 77114, 10, -4 },
{ 30892, 10, -4 },
{ 76676, 10, -4 },
{ 8398, 10, -3 },
{ 37273, 10, -4 },
{ 6709, 10, -3 },
{ 27387, 10, -4 },
{ 47986, 10, -4 },
{ 65085, 10, -4 },
{ 2, 10, 0 },
{ 56651, 10, -4 },
{ 27112, 10, -4 },
{ 56546, 10, -4 },
{ 36743, 10, -4 },
{ 115407, 10, -4 },
{ 86961, 10, -4 },
{ 119365, 10, -4 },
{ 116219, 10, -4 },
{ 974, 10, -2 },
{ 109672, 10, -4 },
{ 11312, 10, -3 },
{ 103396, 10, -4 },
{ 106543, 10, -4 },
{ 119806, 10, -4 },
{ 127796, 10, -4 },
{ 128679, 10, -4 },
{ 136669, 10, -4 },
{ 13711, 10, -3 },
{ 108673, 10, -4 },
{ 99757, 10, -4 },
{ 61893, 10, -4 },
{ 72375, 10, -4 },
{ 102335, 10, -4 },
{ 59181, 10, -4 },
{ 116989, 10, -4 },
{ 105823, 10, -4 },
{ 71458, 10, -4 },
{ 79172, 10, -4 },
{ 121289, 10, -4 },
{ 109422, 10, -4 },
{ 83331, 10, -4 },
{ 87204, 10, -4 },
{ 104891, 10, -4 },
{ 118604, 10, -4 },
{ 98481, 10, -4 },
{ 110587, 10, -4 },
{ 114579, 10, -4 },
{ 127522, 10, -4 },
{ 128953, 10, -4 },
{ 141896, 10, -4 }
},
y {
{ -1755, 10, -4 },
{ 57397, 10, -4 },
{ 4203, 10, -3 },
{ 28956, 10, -4 },
{ 47407, 10, -4 },
{ 25108, 10, -4 },
{ -4331, 10, -4 },
{ 669, 10, -4 },
{ 35098, 10, -4 },
{ 29721, 10, -4 },
{ -9335, 10, -4 },
{ 16016, 10, -4 },
{ 26084, 10, -4 },
{ 669, 10, -4 },
{ 10669, 10, -4 },
{ 10669, 10, -4 },
{ 15669, 10, -4 },
{ -14746, 10, -4 },
{ -4399, 10, -4 },
{ 28514, 10, -4 },
{ 42206, 10, -4 },
{ 10877, 10, -4 },
{ 31362, 10, -4 },
{ -4678, 10, -4 },
{ 15738, 10, -4 },
{ 25913, 10, -4 },
{ 18329, 10, -4 },
{ 40408, 10, -4 },
{ -18081, 10, -4 },
{ -15818, 10, -4 },
{ 7717, 10, -4 },
{ 461, 10, -4 },
{ 26154, 10, -4 },
{ -20024, 10, -4 },
{ -14816, 10, -4 },
{ 25485, 10, -4 },
{ 44353, 10, -4 },
{ 34334, 10, -4 },
{ -105, 10, -3 },
{ -1266, 10, -4 },
{ 4348, 10, -3 },
{ -8349, 10, -4 },
{ 28803, 10, -4 },
{ -2614, 10, -3 },
{ 2956, 10, -4 },
{ -30125, 10, -4 },
{ -15052, 10, -4 },
{ 16857, 10, -4 },
{ 43978, 10, -4 },
{ -18041, 10, -4 },
{ 21593, 10, -4 },
{ 6414, 10, -4 },
{ 43194, 10, -4 },
{ -331, 10, -2 },
{ -7158, 10, -4 },
{ -25207, 10, -4 },
{ 22651, 10, -4 },
{ 32959, 10, -4 },
{ 18765, 10, -4 },
{ -43528, 10, -4 },
{ 12234, 10, -4 },
{ -24055, 10, -4 },
{ -35074, 10, -4 },
{ 4124, 10, -3 },
{ -40266, 10, -4 },
{ -12628, 10, -4 },
{ -35211, 10, -4 },
{ -57397, 10, -4 },
{ -4302, 10, -4 },
{ -4109, 10, -3 },
{ -22782, 10, -4 },
{ -51479, 10, -4 },
{ -29227, 10, -4 },
{ 927, 10, -3 },
{ -26428, 10, -4 },
{ 33569, 10, -4 },
{ -1253, 10, -4 },
{ -2487, 10, -3 },
{ -8905, 10, -4 },
{ -11343, 10, -4 },
{ -1678, 10, -3 },
{ -19597, 10, -4 },
{ 43559, 10, -4 },
{ 28191, 10, -4 },
{ 48172, 10, -4 },
{ 32804, 10, -4 },
{ 42794, 10, -4 },
{ 28487, 10, -4 },
{ 20649, 10, -4 },
{ -19286, 10, -4 },
{ -13713, 10, -4 },
{ 40527, 10, -4 },
{ 4525, 10, -4 },
{ 19095, 10, -4 },
{ 15066, 10, -4 },
{ -27403, 10, -4 },
{ -18379, 10, -4 },
{ 731, 10, -3 },
{ 7649, 10, -4 },
{ -31454, 10, -4 },
{ -20232, 10, -4 },
{ -4957, 10, -4 },
{ -14236, 10, -4 },
{ -13002, 10, -4 },
{ -24297, 10, -4 },
{ 46893, 10, -4 },
{ 21997, 10, -4 },
{ 54366, 10, -4 },
{ 2947, 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
},
aid1 {
7,
8,
10,
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,
33,
34,
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,
38,
16,
22,
17,
23,
16,
24,
17,
25,
17,
30,
34,
31,
35,
27,
36,
28,
37,
27,
32,
28,
33,
30,
32,
31,
33,
40,
41,
44,
45,
42,
43,
35,
46,
47,
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
6,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,59.014,18.015,28.0
16,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,31.036,51.038,50.03
9,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65.037,74]tetrahepta
conta-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-hentriacontaene-65-c
arbaldehyde"
},
{
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
.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,59.014,18.015,
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-hentriacontaenec
arboxaldehyde"
},
{
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
6,33.05,40.06,40.07,32.08,42<
/SUP>.09,30.010,43.011,60.012,29.0
13,59.014,18.015,28.016,25.01
7,22.019,58.020,56.021,53.023,52
SUP>.024,35.026,34.027,31.036,51.0
38,50.039,47.041,46.044,61.04
5,63.048,64.049,54.055,64.057,62
SUP>.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),45,4
7,49,51,54,57(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-nitrophenyl)iminomethyl]pentatriacontacyclo[67.2.2.1
6,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,59.014,18.015,28.0
16,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,31.036,51.038,50.03
9,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65.037,74]tetrahepta
conta-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-hentriacontaene-65-c
arbaldehyde"
},
{
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
6,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,59.014,18.015,28.0
16,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,31.036,51.038,50.03
9,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65.037,74]tetrahepta
conta-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-hentriacontaene-65-c
arbaldehyde"
},
{
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
6,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,59.014,18.015,28.0
16,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,31.036,51.038,50.03
9,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65.037,74]tetrahepta
conta-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-hentriacontaene-65-c
arbaldehyde"
},
{
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)79-69-55-45-34-25-21-22-24-29-23(21)3
0-27-32(25)40(45)51-43-36(27)47-38(30)49-42(29)50-39-31(24)28-33-26(22)35(34)4
6-41(33)52-44-37(28)48(39)62-66-54(44)64(60(52)70(79)56(46)55)74-68-67-73(80(7
4,77)79)63(59(51)69)53(43)65-61(47)71-57(49)58(50)72(62)82(78,76(66)68)81(71,7
8)75(65)67/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 "POJPCMRLSPDNDU-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%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=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=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
}
}
}