PC-Compounds ::= {
{
id {
id cid 16151337
},
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
},
element {
o,
o,
o,
o,
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,
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,
1,
2,
2,
3,
4,
5,
6,
7,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
29,
30,
31,
32,
33,
33,
34,
35,
35,
36,
37,
38,
41,
41,
42,
42,
43,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
51,
52,
53,
54,
55,
56,
57,
58,
58,
59,
60,
60,
61,
61,
62,
63,
64,
65,
66,
66,
67,
68,
69,
70,
71,
71,
71,
72,
74,
74,
74,
75,
75,
75,
76,
76,
76,
77,
77,
77,
78,
78,
78,
79,
79,
80,
80,
81,
81,
81,
82,
82,
82,
83,
83,
84,
84,
85,
86
},
aid2 {
39,
77,
40,
78,
37,
38,
39,
40,
10,
12,
13,
14,
9,
11,
15,
19,
11,
16,
20,
12,
21,
22,
37,
39,
38,
40,
17,
23,
18,
24,
17,
25,
18,
26,
18,
29,
33,
30,
34,
27,
35,
28,
36,
27,
31,
28,
32,
29,
31,
30,
32,
41,
42,
45,
46,
43,
44,
34,
47,
48,
36,
49,
50,
71,
74,
43,
53,
44,
54,
51,
52,
51,
55,
52,
56,
55,
57,
56,
57,
53,
58,
54,
59,
60,
61,
62,
63,
64,
65,
66,
59,
67,
68,
62,
64,
63,
65,
67,
68,
69,
70,
69,
70,
72,
73,
72,
73,
75,
87,
88,
73,
76,
89,
90,
79,
91,
92,
80,
93,
94,
81,
95,
96,
82,
97,
98,
83,
84,
85,
86,
99,
100,
101,
102,
103,
104,
85,
105,
86,
106,
107,
108
},
order {
single,
single,
single,
single,
double,
double,
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,
double,
double,
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,
double,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 11,
bottom 15,
below 19,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 11,
bottom 16,
below 20,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 7,
top 10,
bottom 38,
below 40,
parity clockwise,
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
},
conformers {
{
x {
{ 4795, 10, -3 },
{ 102467, 10, -4 },
{ 62336, 10, -4 },
{ 109773, 10, -4 },
{ 62302, 10, -4 },
{ 85172, 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 },
{ 68316, 10, -4 },
{ 106209, 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 },
{ 69433, 10, -4 },
{ 10449, 10, -3 },
{ 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 },
{ 3235, 10, -3 },
{ 78572, 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 },
{ 78134, 10, -4 },
{ 22777, 10, -4 },
{ 2, 10, 0 },
{ 112256, 10, -4 },
{ 88419, 10, -4 },
{ 116865, 10, -4 },
{ 42351, 10, -4 },
{ 101915, 10, -4 },
{ 98857, 10, -4 },
{ 117676, 10, -4 },
{ 32376, 10, -4 },
{ 110286, 10, -4 },
{ 104854, 10, -4 },
{ 108001, 10, -4 },
{ 11113, 10, -3 },
{ 114578, 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 },
{ 48013, 10, -4 },
{ 40847, 10, -4 },
{ 99477, 10, -4 },
{ 95878, 10, -4 },
{ 31939, 10, -4 },
{ 26192, 10, -4 },
{ 32814, 10, -4 },
{ 113678, 10, -4 },
{ 115477, 10, -4 },
{ 106895, 10, -4 },
{ 99939, 10, -4 },
{ 112044, 10, -4 },
{ 106349, 10, -4 },
{ 120062, 10, -4 }
},
y {
{ -10306, 10, -4 },
{ 36624, 10, -4 },
{ -33676, 10, -4 },
{ 25853, 10, -4 },
{ -609, 10, -4 },
{ 35669, 10, -4 },
{ 16557, 10, -4 },
{ -7882, 10, -4 },
{ -12882, 10, -4 },
{ 26547, 10, -4 },
{ -17886, 10, -4 },
{ 2117, 10, -3 },
{ 17533, 10, -4 },
{ 7465, 10, -4 },
{ 2118, 10, -4 },
{ -7882, 10, -4 },
{ 7118, 10, -4 },
{ 2118, 10, -4 },
{ -1295, 10, -3 },
{ -23297, 10, -4 },
{ 33655, 10, -4 },
{ 19963, 10, -4 },
{ 22811, 10, -4 },
{ 2326, 10, -4 },
{ 7187, 10, -4 },
{ -13228, 10, -4 },
{ 31857, 10, -4 },
{ 9778, 10, -4 },
{ -834, 10, -4 },
{ -24368, 10, -4 },
{ 17603, 10, -4 },
{ -809, 10, -3 },
{ -23366, 10, -4 },
{ -28574, 10, -4 },
{ 43802, 10, -4 },
{ 28856, 10, -4 },
{ -26632, 10, -4 },
{ 17362, 10, -4 },
{ -96, 10, -2 },
{ 31155, 10, -4 },
{ 3493, 10, -3 },
{ -9817, 10, -4 },
{ 20252, 10, -4 },
{ -16899, 10, -4 },
{ -5595, 10, -4 },
{ -3469, 10, -3 },
{ -23603, 10, -4 },
{ -38676, 10, -4 },
{ 49117, 10, -4 },
{ 8306, 10, -4 },
{ 13042, 10, -4 },
{ -26592, 10, -4 },
{ 44937, 10, -4 },
{ -2137, 10, -4 },
{ -15709, 10, -4 },
{ -41651, 10, -4 },
{ -33758, 10, -4 },
{ 50133, 10, -4 },
{ 464, 10, -2 },
{ 3683, 10, -4 },
{ -52079, 10, -4 },
{ 32689, 10, -4 },
{ -43625, 10, -4 },
{ -21179, 10, -4 },
{ -48817, 10, -4 },
{ -37259, 10, -4 },
{ -12853, 10, -4 },
{ -4266, 10, -3 },
{ -31332, 10, -4 },
{ -49641, 10, -4 },
{ -32606, 10, -4 },
{ -22953, 10, -4 },
{ -32653, 10, -4 },
{ 10214, 10, -4 },
{ -34978, 10, -4 },
{ 719, 10, -4 },
{ -202, 10, -3 },
{ 46609, 10, -4 },
{ -3342, 10, -3 },
{ -9804, 10, -4 },
{ -2726, 10, -4 },
{ 52079, 10, -4 },
{ -25331, 10, -4 },
{ -28148, 10, -4 },
{ -17456, 10, -4 },
{ -19894, 10, -4 },
{ -35954, 10, -4 },
{ -2693, 10, -3 },
{ 10544, 10, -4 },
{ 6515, 10, -4 },
{ -40005, 10, -4 },
{ -28783, 10, -4 },
{ -1241, 10, -4 },
{ -901, 10, -4 },
{ 506, 10, -4 },
{ 3994, 10, -4 },
{ 5231, 10, -3 },
{ 45198, 10, -4 },
{ 3458, 10, -4 },
{ -3164, 10, -4 },
{ -8911, 10, -4 },
{ 46889, 10, -4 },
{ 55471, 10, -4 },
{ 5727, 10, -3 },
{ -21552, 10, -4 },
{ -32848, 10, -4 },
{ -13508, 10, -4 },
{ -22786, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
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 {
8,
9,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
29,
30,
31,
32,
33,
33,
34,
35,
35,
36,
41,
41,
42,
42,
43,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
51,
52,
53,
54,
55,
56,
57,
58,
58,
59,
60,
60,
61,
61,
62,
63,
64,
65,
66,
66,
67,
68,
69,
70,
72,
79,
79,
80,
80,
83,
84
},
aid2 {
19,
20,
40,
17,
23,
18,
24,
17,
25,
18,
26,
18,
29,
33,
30,
34,
27,
35,
28,
36,
27,
31,
28,
32,
29,
31,
30,
32,
41,
42,
45,
46,
43,
44,
34,
47,
48,
36,
49,
50,
43,
53,
44,
54,
51,
52,
51,
55,
52,
56,
55,
57,
56,
57,
53,
58,
54,
59,
60,
61,
62,
63,
64,
65,
66,
59,
67,
68,
62,
64,
63,
65,
67,
68,
69,
70,
69,
70,
72,
73,
72,
73,
73,
83,
84,
85,
86,
85,
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 { 49, 10, 2 }
},
{
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 6
},
{
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 6
},
{
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 '00000371E07C3800000000000000000000001830000183060C103060
C1830608000000015400001A00000000000E04A098023208C00004008802A0D208000200002000
0008880100008808203688111082200024A00008880788C8F08FC0000200001000008000040000
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 "diethyl
(5S)-4,66-dioxopentatriacontacyclo[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.
023,52.024,35.026,34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.0
49,54.055,64.057,62.063,65.037,74]tetraheptaconta-1(72),7(32),8,10(43),11,13,1
5,17,19(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-5,65-dicarboxylate"
},
{
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 "(5S)-4,66-dioxopentatriacontacyclo[67.2.2.16,33.05,40.06,4
0.07,32.08,42.09,30.010,43.011,60.012,29.013,59.014,18.015,28.016,25.017,22.01
9,58.020,56.021,53.023,52.024,35.026,34.027,31.036,51.038,50.039,47.041,46.044
,61.045,63.048,64.049,54.055,64.057,62.063,65.037,74]tetraheptaconta-1(72),7(3
2),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-5,65-dicarboxylic
acid diethyl ester"
},
{
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 "diethyl
(5S)-4,66-dioxopentatriacontacyclo[67.2.2.16,33.05,40<
/SUP>.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,59.014,1
8.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,31.036,51.038,50.039,4
7.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65.037,74]tetraheptaconta-1(72),7(32),8,10(43),11,13,15,17,19(58),20(56),2
1(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-5,65-dicarboxylate"
},
{
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 "diethyl
(5S)-4,66-dioxopentatriacontacyclo[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.
023,52.024,35.026,34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.0
49,54.055,64.057,62.063,65.037,74]tetraheptaconta-1(72),7(32),8,10(43),11,13,1
5,17,19(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-5,65-dicarboxylate"
},
{
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 "diethyl
(5S)-4,66-bis(oxidanylidene)pentatriacontacyclo[67.2.2.16,33.05,40.06,40.07,3
2.08,42.09,30.010,43.011,60.012,29.013,59.014,18.015,28.016,25.017,22.019,58.0
20,56.021,53.023,52.024,35.026,34.027,31.036,51.038,50.039,47.041,46.044,61.04
5,63.048,64.049,54.055,64.057,62.063,65.037,74]tetraheptaconta-1(72),7(32),8,1
0(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-5,65-dicarboxylate"
},
{
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 "(5S)-4,66-diketopentatriacontacyclo[67.2.2.16,33.05,40.06,
40.07,32.08,42.09,30.010,43.011,60.012,29.013,59.014,18.015,28.016,25.017,22.0
19,58.020,56.021,53.023,52.024,35.026,34.027,31.036,51.038,50.039,47.041,46.04
4,61.045,63.048,64.049,54.055,64.057,62.063,65.037,74]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),34,36,38,4
1,44(61),45,47,49,51,54,57(62),59,69(73),70-hentriacontaene-5,65-dicarboxylic
acid diethyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C80H22O6/c1-3-85-73(83)75-15(81)11-9-13-5-7-14(8-
6-13)10-12-16(82)76(74(84)86-4-2)78-67-53-45-34-26-19-17-18-20-25(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)77(75)65(51)57(47)61-49(39)59(
55(67)43(32)34)69(78)63-64(72(62)80(75,77)71(61)63)70(60)79(76,78)68(56)54(46)
53/h5-8H,3-4,9-12H2,1-2H3/t75-,76?,77?,78?,79?,80?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "STHCOIUVQWTCEL-MZXCYIOGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 136, 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 "1078.14163842"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C80H22O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1079.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC(=O)C12C(=O)CCC3=CC=C(CCC(=O)C4(C56C47C8=C9C4=C%10C%11
=C%12C4=C4C%13=C%14C%15=C%16C11C22C%14=C%14C%17=C%13C%12=C%12C%17=C%13C%17=C%1
8C%19=C%20C%21=C%22C(=C%23C%20=C%20C%19=C%19C%17=C%12C%11=C%19C%11=C%20C(=C%23
5)C8=C%10%11)C6=C(C%16=C7C9=C4%15)C1=C%22C1=C%21C%18=C%13C%14=C21)C(=O)OCC)C=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC(=O)[C@]12C(=O)CCC3=CC=C(CCC(=O)C4(C56C47C8=C9C4=C%10C
%11=C%12C4=C4C%13=C%14C%15=C%16C11C22C%14=C%14C%17=C%13C%12=C%12C%17=C%13C%17=
C%18C%19=C%20C%21=C%22C(=C%23C%20=C%20C%19=C%19C%17=C%12C%11=C%19C%11=C%20C(=C
%235)C8=C%10%11)C6=C(C%16=C7C9=C4%15)C1=C%22C1=C%21C%18=C%13C%14=C21)C(=O)OCC)
C=C3"
},
{
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 { 867, 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 "1078.14163842"
}
},
count {
heavy-atom 86,
atom-chiral 3,
atom-chiral-def 1,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}