PC-Compounds ::= {
{
id {
id cid 16149827
},
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,
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,
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
}
},
bonds {
aid1 {
1,
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,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
23,
24,
25,
26,
27,
27,
28,
29,
29,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
36,
36,
37,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
46,
47,
48,
49,
50,
51,
52,
52,
53,
53,
54,
54,
55,
56,
57,
58,
59,
60,
60,
61,
62,
63,
64,
65,
67,
67,
68,
68,
69,
70,
71,
71,
72,
72,
73,
73,
74,
74,
75,
76,
77,
78,
79,
79,
79,
80,
80,
80,
81,
81,
81,
82,
82,
82,
83,
83
},
aid2 {
75,
79,
76,
80,
6,
7,
8,
31,
5,
9,
13,
32,
10,
14,
33,
15,
16,
34,
11,
17,
12,
18,
11,
19,
12,
20,
12,
23,
27,
24,
28,
21,
29,
22,
30,
21,
25,
22,
26,
23,
25,
24,
26,
35,
36,
39,
40,
37,
38,
28,
41,
42,
30,
43,
44,
67,
84,
85,
68,
86,
87,
69,
88,
89,
70,
90,
91,
37,
47,
38,
48,
45,
46,
45,
49,
46,
50,
49,
51,
50,
51,
47,
54,
48,
55,
52,
53,
56,
57,
58,
59,
60,
56,
58,
57,
59,
55,
61,
62,
61,
62,
63,
64,
63,
64,
65,
66,
65,
66,
66,
70,
71,
69,
72,
73,
74,
75,
92,
76,
93,
77,
94,
78,
95,
78,
77,
96,
97,
81,
98,
99,
82,
100,
101,
83,
102,
103,
83,
104,
105,
106,
107
},
order {
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,
single,
double,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
double,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
double,
double,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 6,
top 7,
bottom 8,
below 31,
parity any,
type tetrahedral
},
tetrahedral {
center 4,
above 5,
top 9,
bottom 13,
below 32,
parity any,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 10,
bottom 14,
below 33,
parity any,
type tetrahedral
},
tetrahedral {
center 6,
above 3,
top 15,
bottom 16,
below 34,
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 {
{ 1165, 10, -2 },
{ 58626, 10, -4 },
{ 88115, 10, -4 },
{ 74528, 10, -4 },
{ 65868, 10, -4 },
{ 83502, 10, -4 },
{ 92127, 10, -4 },
{ 74688, 10, -4 },
{ 83188, 10, -4 },
{ 65868, 10, -4 },
{ 83188, 10, -4 },
{ 74528, 10, -4 },
{ 74688, 10, -4 },
{ 56768, 10, -4 },
{ 106105, 10, -4 },
{ 80811, 10, -4 },
{ 101188, 10, -4 },
{ 65708, 10, -4 },
{ 92127, 10, -4 },
{ 56768, 10, -4 },
{ 10855, 10, -3 },
{ 70657, 10, -4 },
{ 84569, 10, -4 },
{ 509, 10, -2 },
{ 101188, 10, -4 },
{ 56687, 10, -4 },
{ 65708, 10, -4 },
{ 56687, 10, -4 },
{ 116128, 10, -4 },
{ 116561, 10, -4 },
{ 98105, 10, -4 },
{ 76586, 10, -4 },
{ 51754, 10, -4 },
{ 8888, 10, -3 },
{ 114185, 10, -4 },
{ 60705, 10, -4 },
{ 106548, 10, -4 },
{ 46553, 10, -4 },
{ 91273, 10, -4 },
{ 41752, 10, -4 },
{ 7316, 10, -3 },
{ 46378, 10, -4 },
{ 122061, 10, -4 },
{ 105833, 10, -4 },
{ 103028, 10, -4 },
{ 38954, 10, -4 },
{ 121302, 10, -4 },
{ 93888, 10, -4 },
{ 8566, 10, -3 },
{ 39744, 10, -4 },
{ 43306, 10, -4 },
{ 8834, 10, -3 },
{ 34691, 10, -4 },
{ 129434, 10, -4 },
{ 13095, 10, -3 },
{ 98219, 10, -4 },
{ 41072, 10, -4 },
{ 80996, 10, -4 },
{ 29729, 10, -4 },
{ 5518, 10, -3 },
{ 78687, 10, -4 },
{ 2, 10, 0 },
{ 69404, 10, -4 },
{ 26499, 10, -4 },
{ 68417, 10, -4 },
{ 29707, 10, -4 },
{ 103483, 10, -4 },
{ 63928, 10, -4 },
{ 50723, 10, -4 },
{ 9887, 10, -3 },
{ 118485, 10, -4 },
{ 64172, 10, -4 },
{ 36848, 10, -4 },
{ 105259, 10, -4 },
{ 127535, 10, -4 },
{ 5048, 10, -3 },
{ 36725, 10, -4 },
{ 120502, 10, -4 },
{ 105841, 10, -4 },
{ 67219, 10, -4 },
{ 95571, 10, -4 },
{ 76248, 10, -4 },
{ 85703, 10, -4 },
{ 9676, 10, -3 },
{ 103832, 10, -4 },
{ 79223, 10, -4 },
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{ 50303, 10, -4 },
{ 45576, 10, -4 },
{ 90225, 10, -4 },
{ 83153, 10, -4 },
{ 120773, 10, -4 },
{ 69577, 10, -4 },
{ 31514, 10, -4 },
{ 101856, 10, -4 },
{ 31344, 10, -4 },
{ 123657, 10, -4 },
{ 104083, 10, -4 },
{ 110362, 10, -4 },
{ 6465, 10, -3 },
{ 72286, 10, -4 },
{ 93606, 10, -4 },
{ 100237, 10, -4 },
{ 73878, 10, -4 },
{ 81188, 10, -4 },
{ 83534, 10, -4 },
{ 90508, 10, -4 }
},
y {
{ 32298, 10, -4 },
{ -38687, 10, -4 },
{ 25346, 10, -4 },
{ -4093, 10, -4 },
{ 907, 10, -4 },
{ 34219, 10, -4 },
{ 16254, 10, -4 },
{ 26322, 10, -4 },
{ 907, 10, -4 },
{ 10908, 10, -4 },
{ 10908, 10, -4 },
{ 15908, 10, -4 },
{ -14508, 10, -4 },
{ -4161, 10, -4 },
{ 28753, 10, -4 },
{ 42445, 10, -4 },
{ 11116, 10, -4 },
{ 316, 10, -2 },
{ -4439, 10, -4 },
{ 15976, 10, -4 },
{ 18567, 10, -4 },
{ 40646, 10, -4 },
{ -15579, 10, -4 },
{ 7955, 10, -4 },
{ 699, 10, -4 },
{ 26392, 10, -4 },
{ -19785, 10, -4 },
{ -14577, 10, -4 },
{ 25723, 10, -4 },
{ 48694, 10, -4 },
{ 24905, 10, -4 },
{ -192, 10, -2 },
{ -4864, 10, -4 },
{ 4265, 10, -3 },
{ -1027, 10, -4 },
{ 43719, 10, -4 },
{ -811, 10, -3 },
{ 29042, 10, -4 },
{ -23627, 10, -4 },
{ 3195, 10, -4 },
{ -27147, 10, -4 },
{ -14814, 10, -4 },
{ 17096, 10, -4 },
{ 53261, 10, -4 },
{ -17803, 10, -4 },
{ 21832, 10, -4 },
{ 6652, 10, -4 },
{ 45435, 10, -4 },
{ -29136, 10, -4 },
{ -692, 10, -3 },
{ -24766, 10, -4 },
{ -38136, 10, -4 },
{ 12472, 10, -4 },
{ 24548, 10, -4 },
{ 34921, 10, -4 },
{ -3526, 10, -3 },
{ 41478, 10, -4 },
{ -40892, 10, -4 },
{ -9111, 10, -4 },
{ -29122, 10, -4 },
{ -56412, 10, -4 },
{ -413, 10, -4 },
{ -37946, 10, -4 },
{ -18842, 10, -4 },
{ -50009, 10, -4 },
{ -35222, 10, -4 },
{ 33336, 10, -4 },
{ -277, 10, -2 },
{ -20076, 10, -4 },
{ 42209, 10, -4 },
{ 30612, 10, -4 },
{ -43581, 10, -4 },
{ -27805, 10, -4 },
{ 56053, 10, -4 },
{ 42884, 10, -4 },
{ -51628, 10, -4 },
{ -43686, 10, -4 },
{ 56412, 10, -4 },
{ 21333, 10, -4 },
{ -26038, 10, -4 },
{ 10003, 10, -4 },
{ -13696, 10, -4 },
{ -1678, 10, -4 },
{ 18852, 10, -4 },
{ 22529, 10, -4 },
{ -24812, 10, -4 },
{ -17443, 10, -4 },
{ 1164, 10, -4 },
{ -5386, 10, -4 },
{ 48702, 10, -4 },
{ 45026, 10, -4 },
{ 2485, 10, -3 },
{ -46618, 10, -4 },
{ -24643, 10, -4 },
{ 61236, 10, -4 },
{ -46766, 10, -4 },
{ 61749, 10, -4 },
{ 27279, 10, -4 },
{ 1709, 10, -3 },
{ -20395, 10, -4 },
{ -29611, 10, -4 },
{ 15884, 10, -4 },
{ 592, 10, -3 },
{ -7967, 10, -4 },
{ -17444, 10, -4 },
{ 413, 10, -3 },
{ -5596, 10, -4 }
},
style {
annotation {
wavy,
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 {
3,
4,
5,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
23,
24,
25,
26,
27,
27,
28,
29,
29,
30,
35,
35,
36,
36,
37,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
46,
47,
48,
49,
50,
51,
52,
52,
53,
53,
54,
54,
55,
56,
57,
58,
59,
60,
60,
61,
62,
63,
64,
65,
67,
67,
68,
68,
69,
70,
71,
72,
73,
74,
75,
76
},
aid2 {
31,
32,
33,
34,
11,
17,
12,
18,
11,
19,
12,
20,
12,
23,
27,
24,
28,
21,
29,
22,
30,
21,
25,
22,
26,
23,
25,
24,
26,
35,
36,
39,
40,
37,
38,
28,
41,
42,
30,
43,
44,
37,
47,
38,
48,
45,
46,
45,
49,
46,
50,
49,
51,
50,
51,
47,
54,
48,
55,
52,
53,
56,
57,
58,
59,
60,
56,
58,
57,
59,
55,
61,
62,
61,
62,
63,
64,
63,
64,
65,
66,
65,
66,
66,
70,
71,
69,
72,
73,
74,
75,
76,
77,
78,
78,
77
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 478, 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 0
},
{
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 '00000371E07C3000000000000000000000000000000183060C103060
C1830000000000C15400001A00000000000E04A098023006C00004008002204200000208002020
000888000608880C262284311A823820A4C01108A80780E0F80FE000030000100000C000060000
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 "67,73-dioxahexatriacontacyclo[43.31.2.111,14.113,17.155,63
.162,66.174,77.03,28.03,45.04,26.05,43.06,24.07,42.08,39.09,23.010,38.012,22.0
15,34.016,32.018,30.019,27.021,25.029,47.031,48.033,50.035,52.037,53.040,54.04
1,56.044,57.046,58.049,59.051,60.055,60.020,82.036,83]trioctaconta-1(77),4(26)
,5,7,9,11(83),12,14,16(32),17(82),18,20,22,24,27,29,31(48),33,35,37(53),38,40(
54),41,43,46,49,51,56,58,62,64,66(80),74(79),75-tetratriacontaene"
},
{
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 "67,73-dioxahexatriacontacyclo[43.31.2.111,14.113,17.155,63
.162,66.174,77.03,28.03,45.04,26.05,43.06,24.07,42.08,39.09,23.010,38.012,22.0
15,34.016,32.018,30.019,27.021,25.029,47.031,48.033,50.035,52.037,53.040,54.04
1,56.044,57.046,58.049,59.051,60.055,60.020,82.036,83]trioctaconta-1(77),4(26)
,5,7,9,11(83),12,14,16(32),17(82),18,20,22,24,27,29,31(48),33,35,37(53),38,40(
54),41,43,46,49,51,56,58,62,64,66(80),74(79),75-tetratriacontaene"
},
{
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 "67,73-dioxahexatriacontacyclo[43.31.2.111,14.1<
SUP>13,17.155,63.162,66.174,77.03,
28.03,45.04,26.05,43.06,24.0
7,42.08,39.09,23.010,38.012,2
2.015,34.016,32.018,30.019,27.021,25.029,47.031,48.033,50.035,52.037,53.040,54.041,56.044,5
7.046,58.049,59.051,60.055,60.020,82.036,83]trioctaconta-1(77),4(26),5,7,9,11(83),12
,14,16(32),17(82),18,20,22,24,27,29,31(48),33,35,37(53),38,40(54),41,43,46,49,
51,56,58,62,64,66(80),74(79),75-tetratriacontaene"
},
{
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 "67,73-dioxahexatriacontacyclo[43.31.2.111,14.113,17.155,63
.162,66.174,77.03,28.03,45.04,26.05,43.06,24.07,42.08,39.09,23.010,38.012,22.0
15,34.016,32.018,30.019,27.021,25.029,47.031,48.033,50.035,52.037,53.040,54.04
1,56.044,57.046,58.049,59.051,60.055,60.020,82.036,83]trioctaconta-1(77),4(26)
,5,7,9,11(83),12,14,16(32),17(82),18,20,22,24,27,29,31(48),33,35,37(53),38,40(
54),41,43,46,49,51,56,58,62,64,66(80),74(79),75-tetratriacontaene"
},
{
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 "67,73-dioxahexatriacontacyclo[43.31.2.111,14.113,17.155,63
.162,66.174,77.03,28.03,45.04,26.05,43.06,24.07,42.08,39.09,23.010,38.012,22.0
15,34.016,32.018,30.019,27.021,25.029,47.031,48.033,50.035,52.037,53.040,54.04
1,56.044,57.046,58.049,59.051,60.055,60.020,82.036,83]trioctaconta-1(77),4(26)
,5,7,9,11(83),12,14,16(32),17(82),18,20,22,24,27,29,31(48),33,35,37(53),38,40(
54),41,43,46,49,51,56,58,62,64,66(80),74(79),75-tetratriacontaene"
},
{
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 "67,73-dioxahexatriacontacyclo[43.31.2.111,14.113,17.155,63
.162,66.174,77.03,28.03,45.04,26.05,43.06,24.07,42.08,39.09,23.010,38.012,22.0
15,34.016,32.018,30.019,27.021,25.029,47.031,48.033,50.035,52.037,53.040,54.04
1,56.044,57.046,58.049,59.051,60.055,60.020,82.036,83]trioctaconta-1(77),4(26)
,5,7,9,11(83),12,14,16(32),17(82),18,20,22,24,27,29,31(48),33,35,37(53),38,40(
54),41,43,46,49,51,56,58,62,64,66(80),74(79),75-tetratriacontaene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C81H24O2/c1-2-8-82-20-7-5-17-13-79-72-58-50-39-31
-24-22-23-25-30(24)43(50)51-40-32(25)29-34-27(23)36-35-26(22)33-28(31)37-44-52
-41(33)46(35)56-57-47(36)42(34)53-45-38(29)49(40)61-65-55(45)67-63(53)71(57)78
-12-16-4-6-21(83-9-3-1)11-19(16)15-81(78)76-66(62(52)70(56)78)54(44)64(60(72)4
8(37)39)74(79)68(76)69(77(67)81)75(65)80(79,14-18(17)10-20)73(61)59(51)58/h4-7
,10-11H,1-3,8-9,12-15H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SOIOKOKHHJMFTN-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 { 168, 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 "1028.177630004"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C81H24O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1029.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCOC2=CC3=C(CC45C6=C7C8=C9C%10=C%11C8=C8C%12=C%13C%14=C%
15C%16=C%17C%18=C%19C%15=C%15C%14=C%14C%12=C%11C%11=C%14C%12=C%15C%14=C%19C%15
%19C%18=C%18C%20=C%21C%15(CC%15=C(C%19)C=C(C=C%15)OCC1)C1=C%15C%21=C%19C(=C%21
C%10=C%11C(=C%21%15)C%12=C%141)C9=C6C%19=C%20C4(C3)C%18=C%17C1=C%16C%13=C8C7=C
51)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 "C1CCOC2=CC3=C(CC45C6=C7C8=C9C%10=C%11C8=C8C%12=C%13C%14=C%
15C%16=C%17C%18=C%19C%15=C%15C%14=C%14C%12=C%11C%11=C%14C%12=C%15C%14=C%19C%15
%19C%18=C%18C%20=C%21C%15(CC%15=C(C%19)C=C(C=C%15)OCC1)C1=C%15C%21=C%19C(=C%21
C%10=C%11C(=C%21%15)C%12=C%141)C9=C6C%19=C%20C4(C3)C%18=C%17C1=C%16C%13=C8C7=C
51)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 { 185, 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 "1028.177630004"
}
},
count {
heavy-atom 83,
atom-chiral 4,
atom-chiral-def 0,
atom-chiral-undef 4,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}