PC-Compounds ::= {
{
id {
id cid 16156080
},
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
},
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,
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
}
},
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,
54,
55,
55,
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,
74,
75,
75,
75,
76,
76,
77,
77,
78,
78,
79,
79,
80,
80,
81,
81,
82,
83,
84,
84,
85,
85,
86
},
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,
54,
87,
88,
37,
38,
59,
89,
90,
41,
42,
30,
43,
44,
39,
40,
34,
45,
46,
91,
92,
39,
49,
40,
50,
47,
48,
47,
51,
48,
52,
51,
53,
52,
53,
49,
55,
50,
56,
57,
58,
60,
61,
62,
63,
64,
71,
93,
94,
56,
65,
66,
60,
62,
61,
63,
72,
95,
96,
65,
66,
67,
68,
67,
68,
69,
70,
69,
70,
70,
74,
97,
98,
75,
99,
100,
78,
79,
76,
101,
102,
77,
103,
104,
80,
81,
82,
83,
84,
105,
85,
106,
82,
107,
83,
108,
109,
110,
86,
111,
86,
112,
113
},
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,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
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,
108,
109,
110,
111,
112,
113
},
conformers {
{
x {
{ 93534, 10, -4 },
{ 63524, 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 },
{ 53673, 10, -4 },
{ 68316, 10, -4 },
{ 106209, 10, -4 },
{ 90157, 10, -4 },
{ 48558, 10, -4 },
{ 82228, 10, -4 },
{ 54346, 10, -4 },
{ 63367, 10, -4 },
{ 54346, 10, -4 },
{ 98847, 10, -4 },
{ 78011, 10, -4 },
{ 98192, 10, -4 },
{ 58524, 10, -4 },
{ 9908, 10, -3 },
{ 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 },
{ 45141, 10, -4 },
{ 79498, 10, -4 },
{ 88983, 10, -4 },
{ 3235, 10, -3 },
{ 78572, 10, -4 },
{ 82932, 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 },
{ 38878, 10, -4 },
{ 73777, 10, -4 },
{ 58524, 10, -4 },
{ 35578, 10, -4 },
{ 63707, 10, -4 },
{ 35609, 10, -4 },
{ 53842, 10, -4 },
{ 63524, 10, -4 },
{ 48524, 10, -4 },
{ 38966, 10, -4 },
{ 43732, 10, -4 },
{ 45278, 10, -4 },
{ 49966, 10, -4 },
{ 58524, 10, -4 },
{ 43524, 10, -4 },
{ 48524, 10, -4 },
{ 4852, 10, -3 },
{ 56096, 10, -4 },
{ 9635, 10, -3 },
{ 85135, 10, -4 },
{ 52324, 10, -4 },
{ 105267, 10, -4 },
{ 39142, 10, -4 },
{ 49306, 10, -4 },
{ 88685, 10, -4 },
{ 79385, 10, -4 },
{ 32698, 10, -4 },
{ 44321, 10, -4 },
{ 7845, 10, -3 },
{ 72098, 10, -4 },
{ 29904, 10, -4 },
{ 41694, 10, -4 },
{ 66781, 10, -4 },
{ 64083, 10, -4 },
{ 69724, 10, -4 },
{ 45424, 10, -4 },
{ 33541, 10, -4 },
{ 48006, 10, -4 },
{ 41141, 10, -4 },
{ 55298, 10, -4 },
{ 61624, 10, -4 },
{ 37324, 10, -4 },
{ 45424, 10, -4 }
},
y {
{ 9412, 10, -4 },
{ -2968, 10, -3 },
{ 22084, 10, -4 },
{ -2355, 10, -4 },
{ -7355, 10, -4 },
{ 32074, 10, -4 },
{ -12359, 10, -4 },
{ 26697, 10, -4 },
{ 2306, 10, -3 },
{ 12992, 10, -4 },
{ 7645, 10, -4 },
{ -2355, 10, -4 },
{ 12645, 10, -4 },
{ 7645, 10, -4 },
{ -7423, 10, -4 },
{ -1777, 10, -3 },
{ 39182, 10, -4 },
{ 2549, 10, -3 },
{ 28338, 10, -4 },
{ 7853, 10, -4 },
{ 12714, 10, -4 },
{ -7701, 10, -4 },
{ -10009, 10, -4 },
{ 37384, 10, -4 },
{ 15305, 10, -4 },
{ 35775, 10, -4 },
{ 4693, 10, -4 },
{ -18841, 10, -4 },
{ -17839, 10, -4 },
{ -23047, 10, -4 },
{ 2313, 10, -3 },
{ -2563, 10, -4 },
{ 49329, 10, -4 },
{ 34383, 10, -4 },
{ -2102, 10, -3 },
{ 17733, 10, -4 },
{ 40456, 10, -4 },
{ -429, 10, -3 },
{ 25779, 10, -4 },
{ -11372, 10, -4 },
{ -68, 10, -4 },
{ -29163, 10, -4 },
{ -18076, 10, -4 },
{ -33149, 10, -4 },
{ 54644, 10, -4 },
{ 13833, 10, -4 },
{ 18569, 10, -4 },
{ -21065, 10, -4 },
{ 50464, 10, -4 },
{ 339, 10, -3 },
{ -10182, 10, -4 },
{ -36124, 10, -4 },
{ -28231, 10, -4 },
{ -4552, 10, -4 },
{ 5566, 10, -3 },
{ 51927, 10, -4 },
{ 921, 10, -3 },
{ -46552, 10, -4 },
{ 42872, 10, -4 },
{ 38216, 10, -4 },
{ -38098, 10, -4 },
{ -15652, 10, -4 },
{ -4329, 10, -3 },
{ -31732, 10, -4 },
{ -7326, 10, -4 },
{ -37133, 10, -4 },
{ -25805, 10, -4 },
{ -44114, 10, -4 },
{ -17426, 10, -4 },
{ -27126, 10, -4 },
{ 3407, 10, -4 },
{ 47201, 10, -4 },
{ -3834, 10, -3 },
{ 12982, 10, -4 },
{ 4828, 10, -3 },
{ 23109, 10, -4 },
{ 4599, 10, -3 },
{ -47, 10, -1 },
{ -3834, 10, -3 },
{ 32664, 10, -4 },
{ 28946, 10, -4 },
{ 40584, 10, -4 },
{ 36769, 10, -4 },
{ -5566, 10, -3 },
{ -47, 10, -1 },
{ -5566, 10, -3 },
{ -13457, 10, -4 },
{ -4302, 10, -4 },
{ 36068, 10, -4 },
{ 32138, 10, -4 },
{ -2102, 10, -3 },
{ 17335, 10, -4 },
{ -6115, 10, -4 },
{ 41, 10, -4 },
{ 45185, 10, -4 },
{ 37788, 10, -4 },
{ 3903, 10, -4 },
{ 6375, 10, -4 },
{ 51276, 10, -4 },
{ 41233, 10, -4 },
{ 15481, 10, -4 },
{ 13996, 10, -4 },
{ 53665, 10, -4 },
{ 42092, 10, -4 },
{ -47, 10, -1 },
{ -32971, 10, -4 },
{ 35665, 10, -4 },
{ 24454, 10, -4 },
{ 45202, 10, -4 },
{ 33606, 10, -4 },
{ -6103, 10, -3 },
{ -47, 10, -1 },
{ -6103, 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 {
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,
55,
55,
56,
57,
57,
58,
58,
60,
61,
62,
63,
64,
64,
65,
66,
67,
68,
69,
73,
73,
76,
76,
77,
77,
78,
79,
80,
81,
84,
85
},
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,
55,
50,
56,
57,
58,
60,
61,
62,
63,
64,
56,
65,
66,
60,
62,
61,
63,
65,
66,
67,
68,
67,
68,
69,
70,
69,
70,
70,
78,
79,
80,
81,
82,
83,
84,
85,
82,
83,
86,
86
}
}
}
}
}
},
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 { 473, 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 "6-(phenyliminomethyl)pentatriacontacyclo[69.2.2.110,13.06,
31.07,31.07,53.08,21.09,52.011,50.012,47.014,18.015,46.016,39.017,25.019,23.02
2,30.024,28.026,38.027,35.029,33.032,55.034,57.036,58.037,41.040,45.042,59.043
,61.044,48.049,62.051,63.054,64.056,65.060,65.060,66.020,76]hexaheptaconta-1(7
4),8,10(76),11(50),12,14(18),15,17(25),19(23),20,22(30),24(28),26,29(33),32(55
),34,36(58),37(41),38,40(45),42(59),43(61),44(48),46,49(62),51,53,56,63,71(75)
,72-hentriacontaene-66-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 "6-(phenyliminomethyl)-66-pentatriacontacyclo[69.2.2.110,13
.06,31.07,31.07,53.08,21.09,52.011,50.012,47.014,18.015,46.016,39.017,25.019,2
3.022,30.024,28.026,38.027,35.029,33.032,55.034,57.036,58.037,41.040,45.042,59
.043,61.044,48.049,62.051,63.054,64.056,65.060,65.060,66.020,76]hexaheptaconta
-1(74),8,10(76),11(50),12,14(18),15,17(25),19(23),20,22(30),24(28),26,29(33),3
2(55),34,36(58),37(41),38,40(45),42(59),43(61),44(48),46,49(62),51,53,56,63,71
(75),72-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 "6-(phenyliminomethyl)pentatriacontacyclo[69.2.2.110,1
3.06,31.07,31.07,53.08,21.0<
SUP>9,52.011,50.012,47.014,18.015,
46.016,39.017,25.019,23.022,30.024,28.026,38.027,35.029,33.032,55.034,57.036,58.037,41.040,
45.042,59.043,61.044,48.049,62.051,63.054,64.056,65.060,65.060,66.020,76]hexaheptaconta-1(74),8,10(76),11(50),12,14(18
),15,17(25),19(23),20,22(30),24(28),26,29(33),32(55),34,36(58),37(41),38,40(45
),42(59),43(61),44(48),46,49(62),51,53,56,63,71(75),72-hentriacontaene-66-carb
aldehyde"
},
{
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 "6-(phenyliminomethyl)pentatriacontacyclo[69.2.2.110,13.06,
31.07,31.07,53.08,21.09,52.011,50.012,47.014,18.015,46.016,39.017,25.019,23.02
2,30.024,28.026,38.027,35.029,33.032,55.034,57.036,58.037,41.040,45.042,59.043
,61.044,48.049,62.051,63.054,64.056,65.060,65.060,66.020,76]hexaheptaconta-1(7
4),8,10(76),11(50),12,14(18),15,17(25),19(23),20,22(30),24(28),26,29(33),32(55
),34,36(58),37(41),38,40(45),42(59),43(61),44(48),46,49(62),51,53,56,63,71(75)
,72-hentriacontaene-66-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 "6-(phenyliminomethyl)pentatriacontacyclo[69.2.2.110,13.06,
31.07,31.07,53.08,21.09,52.011,50.012,47.014,18.015,46.016,39.017,25.019,23.02
2,30.024,28.026,38.027,35.029,33.032,55.034,57.036,58.037,41.040,45.042,59.043
,61.044,48.049,62.051,63.054,64.056,65.060,65.060,66.020,76]hexaheptaconta-1(7
4),8,10(76),11(50),12,14(18),15,17(25),19(23),20,22(30),24(28),26,29(33),32(55
),34,36(58),37(41),38,40(45),42(59),43(61),44(48),46,49(62),51,53,56,63,71(75)
,72-hentriacontaene-66-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 "6-(phenyliminomethyl)pentatriacontacyclo[69.2.2.110,13.06,
31.07,31.07,53.08,21.09,52.011,50.012,47.014,18.015,46.016,39.017,25.019,23.02
2,30.024,28.026,38.027,35.029,33.032,55.034,57.036,58.037,41.040,45.042,59.043
,61.044,48.049,62.051,63.054,64.056,65.060,65.060,66.020,76]hexaheptaconta-1(7
4),8,10(76),11(50),12,14(18),15,17(25),19(23),20,22(30),24(28),26,29(33),32(55
),34,36(58),37(41),38,40(45),42(59),43(61),44(48),46,49(62),51,53,56,63,71(75)
,72-hentriacontaene-66-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/C84H27NO/c86-19-80-17-7-5-9-21-14-12-20(13-15-21)
8-4-6-16-79(18-85-22-10-2-1-3-11-22)81-71-57-51-40-32-25-23-24-26-31(25)44(51)
52-41-33(26)30-35-28(24)37-36-27(23)34-29(32)38-45-53-42(34)47(36)59-60-48(37)
43(35)54-46-39(30)50(41)62-66-56(46)68-64(54)74(60)83(80)73(59)63(53)67-55(45)
65(61(71)49(38)40)75(81)69-70(78(68)84(80,83)77(67)69)76(66)82(79,81)72(62)58(
52)57/h1-3,10-15,18-19H,4-9,16-17H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZLRWFUZIYVVKDU-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 { 169, 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 "1065.209264485"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C84H27NO"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1066.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC2(C34C25C6=C7C8=C9C2=C%10C8=C8C%11=C%12C%13=C%14C(=C5
C7=C8%13)C5=C3C3=C7C4=C4C6=C9C6=C4C4=C7C7=C8C4=C4C6=C2C2=C4C4=C8C6=C8C4=C4C2=C
%10C%11=C4C2=C%12C49C%14(C5=C5C3=C7C6=C5C4=C82)C9(CCCCC2=CC=C(C1)C=C2)C=O)C=NC
1=CC=CC=C1"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC2(C34C25C6=C7C8=C9C2=C%10C8=C8C%11=C%12C%13=C%14C(=C5
C7=C8%13)C5=C3C3=C7C4=C4C6=C9C6=C4C4=C7C7=C8C4=C4C6=C2C2=C4C4=C8C6=C8C4=C4C2=C
%10C%11=C4C2=C%12C49C%14(C5=C5C3=C7C6=C5C4=C82)C9(CCCCC2=CC=C(C1)C=C2)C=O)C=NC
1=CC=CC=C1"
},
{
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 "1065.209264485"
}
},
count {
heavy-atom 86,
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
}
}
}