PC-Compounds ::= {
{
id {
id cid 16155630
},
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
},
element {
o,
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,
h
}
},
bonds {
aid1 {
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,
25,
26,
26,
26,
27,
28,
29,
29,
30,
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,
56,
57,
57,
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,
79,
80,
80,
81,
81,
82,
82,
83,
83,
84
},
aid2 {
36,
35,
73,
6,
8,
9,
10,
5,
7,
11,
15,
7,
12,
16,
8,
17,
18,
23,
35,
26,
36,
13,
19,
14,
20,
13,
21,
14,
22,
14,
27,
29,
28,
30,
24,
33,
25,
34,
24,
31,
25,
32,
27,
31,
28,
32,
56,
85,
86,
37,
38,
59,
87,
88,
41,
42,
30,
43,
44,
39,
40,
34,
45,
46,
89,
90,
39,
49,
40,
50,
47,
48,
47,
51,
48,
52,
51,
53,
52,
53,
49,
54,
50,
55,
57,
58,
60,
61,
62,
63,
64,
55,
65,
66,
71,
91,
92,
60,
62,
61,
63,
72,
93,
94,
65,
66,
67,
68,
67,
68,
69,
70,
69,
70,
70,
74,
95,
96,
75,
97,
98,
80,
81,
76,
77,
78,
79,
78,
99,
79,
100,
101,
102,
82,
103,
83,
104,
84,
105,
84,
106,
107
},
order {
double,
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,
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
}
},
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 26,
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
},
conformers {
{
x {
{ 102467, 10, -4 },
{ 4795, 10, -3 },
{ 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 },
{ 68316, 10, -4 },
{ 106209, 10, -4 },
{ 10449, 10, -3 },
{ 48558, 10, -4 },
{ 82228, 10, -4 },
{ 54346, 10, -4 },
{ 63367, 10, -4 },
{ 54346, 10, -4 },
{ 98847, 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 },
{ 78134, 10, -4 },
{ 3235, 10, -3 },
{ 78572, 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 },
{ 98857, 10, -4 },
{ 117676, 10, -4 },
{ 104854, 10, -4 },
{ 108001, 10, -4 },
{ 11113, 10, -3 },
{ 114578, 10, -4 },
{ 46728, 10, -4 },
{ 32376, 10, -4 },
{ 41129, 10, -4 },
{ 26778, 10, -4 },
{ 31154, 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 },
{ 43842, 10, -4 },
{ 20593, 10, -4 },
{ 27683, 10, -4 }
},
y {
{ 37597, 10, -4 },
{ -9333, 10, -4 },
{ 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 },
{ -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 },
{ 20661, 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 {
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,
24,
25,
27,
28,
29,
29,
30,
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,
57,
57,
58,
58,
60,
61,
62,
63,
64,
64,
65,
66,
67,
68,
69,
73,
73,
74,
74,
75,
75,
76,
77,
80,
81,
82,
83
},
aid2 {
15,
16,
36,
13,
19,
14,
20,
13,
21,
14,
22,
14,
27,
29,
28,
30,
24,
33,
25,
34,
24,
31,
25,
32,
27,
31,
28,
32,
37,
38,
41,
42,
30,
43,
44,
39,
40,
34,
45,
46,
39,
49,
40,
50,
47,
48,
47,
51,
48,
52,
51,
53,
52,
53,
49,
54,
50,
55,
57,
58,
60,
61,
62,
63,
64,
55,
65,
66,
60,
62,
61,
63,
65,
66,
67,
68,
67,
68,
69,
70,
69,
70,
70,
80,
81,
76,
77,
78,
79,
78,
79,
82,
83,
84,
84
}
}
}
}
}
},
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 { 469, 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 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 '00000371E07E2000000000000000000000001830000183060C103060
C1830608000000015400001E00000000000E08E1980630C0C2000000A8023C73C4008200002002
0008880120648808203280919180200060800008C8071888C08FC0000200001000008000040000
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-(phenyliminomethyl)pentatriacontacyclo[67.2.2.19,12.05,3
0.06,30.06,52.07,20.08,51.010,49.011,46.013,17.014,45.015,38.016,24.018,22.021
,29.023,27.025,37.026,34.028,32.031,54.033,56.035,57.036,40.039,44.041,58.042,
60.043,47.048,61.050,62.053,63.055,64.059,64.059,65.019,74]tetraheptaconta-1(7
2),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 "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "5-(phenyliminomethyl)-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
.021,29.023,27.025,37.026,34.028,32.031,54.033,56.035,57.036,40.039,44.041,58.
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-(phenyliminomethyl)pentatriacontacyclo[67.2.2.19,12
.05,30.06,30.06,52.07,20.08,51.010,49.011,46.013,17.014,4
5.015,38.016,24.018,22.021,29.023,27.025,37.026,34.028,32.031,54.033,56.035,57.036,40.039,4
4.041,58.042,60.043,47.048,61.050,62.053,63.055,64.059,64.059,65.019,74]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-carba
ldehyde"
},
{
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-(phenyliminomethyl)pentatriacontacyclo[67.2.2.19,12.05,3
0.06,30.06,52.07,20.08,51.010,49.011,46.013,17.014,45.015,38.016,24.018,22.021
,29.023,27.025,37.026,34.028,32.031,54.033,56.035,57.036,40.039,44.041,58.042,
60.043,47.048,61.050,62.053,63.055,64.059,64.059,65.019,74]tetraheptaconta-1(7
2),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 "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "5-(phenyliminomethyl)pentatriacontacyclo[67.2.2.19,12.05,3
0.06,30.06,52.07,20.08,51.010,49.011,46.013,17.014,45.015,38.016,24.018,22.021
,29.023,27.025,37.026,34.028,32.031,54.033,56.035,57.036,40.039,44.041,58.042,
60.043,47.048,61.050,62.053,63.055,64.059,64.059,65.019,74]tetraheptaconta-1(7
2),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 "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "5-(phenyliminomethyl)pentatriacontacyclo[67.2.2.19,12.05,3
0.06,30.06,52.07,20.08,51.010,49.011,46.013,17.014,45.015,38.016,24.018,22.021
,29.023,27.025,37.026,34.028,32.031,54.033,56.035,57.036,40.039,44.041,58.042,
60.043,47.048,61.050,62.053,63.055,64.059,64.059,65.019,74]tetraheptaconta-1(7
2),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 "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C82H23NO/c84-17-78-15-5-7-19-12-10-18(11-13-19)6-
4-14-77(16-83-20-8-2-1-3-9-20)79-69-55-49-38-30-23-21-22-24-29(23)42(49)50-39-
31(24)28-33-26(22)35-34-25(21)32-27(30)36-43-51-40(32)45(34)57-58-46(35)41(33)
52-44-37(28)48(39)60-64-54(44)66-62(52)72(58)81(78)71(57)61(51)65-53(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(60)56(50)55/
h1-3,8-13,16-17H,4-7,14-15H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GOXWQBMZGGHMDQ-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 { 158, 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 "1037.177964357"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C82H23NO"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1038.1"
},
{
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=CC=C1)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=CC=C1)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 { 294, 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 "1037.177964357"
}
},
count {
heavy-atom 84,
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
}
}
}