PC-Compounds ::= {
{
id {
id cid 16155626
},
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
},
element {
o,
o,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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
}
},
bonds {
aid1 {
1,
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,
30,
31,
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,
57,
57,
58,
58,
58,
59,
59,
59,
60,
61,
62,
63,
64,
64,
65,
66,
67,
68,
69,
71,
71,
71,
72,
72,
72,
73,
73,
73,
74,
74,
74,
75,
75,
76,
76,
77,
77,
78,
78,
79,
80
},
aid2 {
35,
36,
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,
31,
28,
32,
24,
33,
25,
34,
24,
29,
25,
30,
27,
29,
28,
30,
58,
81,
82,
37,
38,
59,
83,
84,
41,
42,
39,
40,
32,
43,
44,
34,
45,
46,
85,
86,
39,
49,
40,
50,
47,
48,
47,
51,
48,
52,
51,
53,
52,
53,
49,
54,
50,
55,
56,
57,
60,
61,
62,
63,
64,
55,
65,
66,
60,
62,
61,
63,
71,
87,
88,
72,
89,
90,
65,
66,
67,
68,
67,
68,
69,
70,
69,
70,
70,
73,
91,
92,
74,
93,
94,
75,
95,
96,
76,
97,
98,
77,
78,
79,
80,
79,
99,
80,
100,
101,
102
},
order {
double,
double,
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,
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,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 63524, 10, -4 },
{ 93534, 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 },
{ 98847, 10, -4 },
{ 54346, 10, -4 },
{ 63367, 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 },
{ 79498, 10, -4 },
{ 88983, 10, -4 },
{ 3235, 10, -3 },
{ 78572, 10, -4 },
{ 45141, 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 },
{ 35578, 10, -4 },
{ 63707, 10, -4 },
{ 35609, 10, -4 },
{ 53842, 10, -4 },
{ 38966, 10, -4 },
{ 43732, 10, -4 },
{ 45278, 10, -4 },
{ 49966, 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 },
{ 33541, 10, -4 },
{ 48006, 10, -4 },
{ 41141, 10, -4 },
{ 55298, 10, -4 }
},
y {
{ -34234, 10, -4 },
{ 4858, 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 },
{ -14563, 10, -4 },
{ 3283, 10, -3 },
{ 10751, 10, -4 },
{ 31221, 10, -4 },
{ 139, 10, -4 },
{ -23395, 10, -4 },
{ 18576, 10, -4 },
{ -7117, 10, -4 },
{ -22393, 10, -4 },
{ -27602, 10, -4 },
{ 44775, 10, -4 },
{ 29829, 10, -4 },
{ -25574, 10, -4 },
{ 13179, 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 },
{ 4656, 10, -4 },
{ -51106, 10, -4 },
{ -9106, 10, -4 },
{ 38318, 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 },
{ -1148, 10, -4 },
{ 42647, 10, -4 },
{ 8427, 10, -4 },
{ 43726, 10, -4 },
{ 18555, 10, -4 },
{ 41436, 10, -4 },
{ 2811, 10, -3 },
{ 24392, 10, -4 },
{ 3603, 10, -3 },
{ 32214, 10, -4 },
{ -18011, 10, -4 },
{ -8857, 10, -4 },
{ 31514, 10, -4 },
{ 27584, 10, -4 },
{ -25574, 10, -4 },
{ 12781, 10, -4 },
{ -10669, 10, -4 },
{ -4513, 10, -4 },
{ 40631, 10, -4 },
{ 33233, 10, -4 },
{ -652, 10, -4 },
{ 1821, 10, -4 },
{ 46722, 10, -4 },
{ 36679, 10, -4 },
{ 10927, 10, -4 },
{ 9442, 10, -4 },
{ 49111, 10, -4 },
{ 37538, 10, -4 },
{ 31111, 10, -4 },
{ 199, 10, -2 },
{ 40648, 10, -4 },
{ 29051, 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
},
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,
30,
31,
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,
56,
56,
57,
57,
60,
61,
62,
63,
64,
64,
65,
66,
67,
68,
69,
75,
75,
76,
76,
77,
78
},
aid2 {
15,
16,
36,
13,
19,
14,
20,
13,
21,
14,
22,
14,
27,
31,
28,
32,
24,
33,
25,
34,
24,
29,
25,
30,
27,
29,
28,
30,
37,
38,
41,
42,
39,
40,
32,
43,
44,
34,
45,
46,
39,
49,
40,
50,
47,
48,
47,
51,
48,
52,
51,
53,
52,
53,
49,
54,
50,
55,
56,
57,
60,
61,
62,
63,
64,
55,
65,
66,
60,
62,
61,
63,
65,
66,
67,
68,
67,
68,
69,
70,
69,
70,
70,
77,
78,
79,
80,
79,
80
}
}
}
}
}
},
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 { 455, 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 2
},
{
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 '00000371E07C3000000000000000000000001830000183060C103060
C1830608000000015400001A00000000000E00A098023000C00000008802285280000200002000
000888010000880820328011108020002080000888070888C08FC0000200001000008000040000
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 "pentatriacontacyclo[69.2.2.17,34.06,41.07,41.08,33.09,43.0
10,31.011,44.012,61.013,30.014,60.015,19.016,29.017,26.018,23.020,59.021,57.02
2,54.024,53.025,36.027,35.028,32.037,52.039,51.040,48.042,47.045,62.046,64.049
,65.050,55.056,65.058,63.064,66.038,76]hexaheptaconta-1(74),8(33),9,11(44),12,
14,16,18,20(59),21(57),22(54),23,25,27,29,31,34(76),35,37,39,42,45(62),46,48,5
0,52,55,58(63),60,71(75),72-hentriacontaene-6,66-dicarbaldehyde"
},
{
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 "pentatriacontacyclo[69.2.2.17,34.06,41.07,41.08,33.09,43.0
10,31.011,44.012,61.013,30.014,60.015,19.016,29.017,26.018,23.020,59.021,57.02
2,54.024,53.025,36.027,35.028,32.037,52.039,51.040,48.042,47.045,62.046,64.049
,65.050,55.056,65.058,63.064,66.038,76]hexaheptaconta-1(74),8(33),9,11(44),12,
14,16,18,20(59),21(57),22(54),23,25,27,29,31,34(76),35,37,39,42,45(62),46,48,5
0,52,55,58(63),60,71(75),72-hentriacontaene-6,66-dicarboxaldehyde"
},
{
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 "pentatriacontacyclo[69.2.2.17,34.06,41.07,41.08,33.09,43.010,31.0
11,44.012,61.013,30.014,60.015,19<
/SUP>.016,29.017,26.018,23.020,59.
021,57.022,54.024,53.025,36.0
27,35.028,32.037,52.039,51.040,48<
/SUP>.042,47.045,62.046,64.049,65.
050,55.056,65.058,63.064,66.0
38,76]hexaheptaconta-1(74),8(33),9,11(44),12,14,16,18,20(59),21(57),22(5
4),23,25,27,29,31,34(76),35,37,39,42,45(62),46,48,50,52,55,58(63),60,71(75),72
-hentriacontaene-6,66-dicarbaldehyde"
},
{
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 "pentatriacontacyclo[69.2.2.17,34.06,41.07,41.08,33.09,43.0
10,31.011,44.012,61.013,30.014,60.015,19.016,29.017,26.018,23.020,59.021,57.02
2,54.024,53.025,36.027,35.028,32.037,52.039,51.040,48.042,47.045,62.046,64.049
,65.050,55.056,65.058,63.064,66.038,76]hexaheptaconta-1(74),8(33),9,11(44),12,
14,16,18,20(59),21(57),22(54),23,25,27,29,31,34(76),35,37,39,42,45(62),46,48,5
0,52,55,58(63),60,71(75),72-hentriacontaene-6,66-dicarbaldehyde"
},
{
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 "pentatriacontacyclo[69.2.2.17,34.06,41.07,41.08,33.09,43.0
10,31.011,44.012,61.013,30.014,60.015,19.016,29.017,26.018,23.020,59.021,57.02
2,54.024,53.025,36.027,35.028,32.037,52.039,51.040,48.042,47.045,62.046,64.049
,65.050,55.056,65.058,63.064,66.038,76]hexaheptaconta-1(74),8(33),9,11(44),12,
14,16,18,20(59),21(57),22(54),23,25,27,29,31,34(76),35,37,39,42,45(62),46,48,5
0,52,55,58(63),60,71(75),72-hentriacontaene-6,66-dicarbaldehyde"
},
{
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 "pentatriacontacyclo[69.2.2.17,34.06,41.07,41.08,33.09,43.0
10,31.011,44.012,61.013,30.014,60.015,19.016,29.017,26.018,23.020,59.021,57.02
2,54.024,53.025,36.027,35.028,32.037,52.039,51.040,48.042,47.045,62.046,64.049
,65.050,55.056,65.058,63.064,66.038,76]hexaheptaconta-1(74),8(33),9,11(44),12,
14,16,18,20(59),21(57),22(54),23,25,27,29,31,34(76),35,37,39,42,45(62),46,48,5
0,52,55,58(63),60,71(75),72-hentriacontaene-6,66-dicarbaldehyde"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C78H22O2/c79-13-73-11-3-1-5-15-7-9-16(10-8-15)6-2
-4-12-74(14-80)76-67-53-45-34-26-19-17-18-20-25(19)38(45)46-35-27(20)24-29-22(
18)31-30-21(17)28-23(26)32-39-47-36(28)41(30)51-52-42(31)37(29)48-40-33(24)44(
35)56-60-50(40)62-58(48)66(52)75(73)65(51)57(47)61-49(39)59(55(67)43(32)34)69(
76)63-64(72(62)78(73,75)71(61)63)70(60)77(74,76)68(56)54(46)53/h7-10,13-14H,1-
6,11-12H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LRXNSGRIQBHLFC-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 { 151, 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 "990.161979940"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C78H22O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "991.0"
},
{
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%10C%11=C%12C%13=C%14C%15=C%12C
%12=C%16C%11=C2C2=C8C8=C6C6=C%11C%17=C%18C%19=C%20C(=C%15C%15=C%20C%17=C%17C%1
1%11C8(C2=C%16C%17=C%15%12)C%11(CCCCC2=CC=C(C1)C=C2)C=O)C1=C%14C2=C8C%13=C%10C
%10=C8C(=C3C7=C%109)C3=C4C(=C%19C1=C23)C%18=C56)C=O"
},
{
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%10C%11=C%12C%13=C%14C%15=C%12C
%12=C%16C%11=C2C2=C8C8=C6C6=C%11C%17=C%18C%19=C%20C(=C%15C%15=C%20C%17=C%17C%1
1%11C8(C2=C%16C%17=C%15%12)C%11(CCCCC2=CC=C(C1)C=C2)C=O)C1=C%14C2=C8C%13=C%10C
%10=C8C(=C3C7=C%109)C3=C4C(=C%19C1=C23)C%18=C56)C=O"
},
{
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 { 341, 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 "990.161979940"
}
},
count {
heavy-atom 80,
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
}
}
}