PC-Compounds ::= {
{
id {
id cid 5281915
},
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,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153
},
element {
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,
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,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
23,
24,
25,
25,
26,
27,
28,
28,
28,
28,
29,
29,
29,
30,
30,
30,
30,
31,
31,
32,
33,
34,
34,
34,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
41,
42,
42,
43,
43,
43,
44,
45,
45,
46,
46,
46,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
52,
53,
53,
53,
54,
55,
57,
57,
58,
58,
58,
59,
59,
60,
60,
60,
61,
61,
61,
62,
62,
62,
63,
63,
63
},
aid2 {
55,
62,
56,
63,
52,
54,
10,
13,
64,
65,
9,
14,
66,
67,
12,
17,
68,
69,
11,
19,
70,
71,
22,
72,
73,
23,
74,
75,
24,
76,
77,
26,
78,
79,
22,
36,
24,
37,
18,
25,
80,
81,
20,
21,
82,
83,
23,
38,
27,
84,
85,
27,
39,
32,
86,
87,
26,
40,
88,
89,
90,
33,
43,
91,
92,
29,
33,
93,
94,
35,
95,
96,
31,
34,
97,
98,
32,
48,
99,
100,
42,
101,
102,
44,
49,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
44,
47,
118,
119,
45,
120,
121,
122,
123,
124,
46,
53,
50,
125,
126,
51,
52,
127,
128,
129,
130,
131,
132,
57,
133,
134,
54,
58,
55,
135,
136,
137,
56,
56,
59,
138,
139,
140,
141,
60,
61,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 13,
ltop 5,
lbottom 36,
right 22,
rtop 88,
rbottom 9,
parity opposite,
type planar
},
planar {
left 14,
ltop 6,
lbottom 37,
right 24,
rtop 90,
rbottom 11,
parity opposite,
type planar
},
planar {
left 17,
ltop 7,
lbottom 38,
right 23,
rtop 89,
rbottom 10,
parity opposite,
type planar
},
planar {
left 19,
ltop 8,
lbottom 39,
right 27,
rtop 92,
rbottom 18,
parity opposite,
type planar
},
planar {
left 21,
ltop 16,
lbottom 40,
right 26,
rtop 91,
rbottom 12,
parity opposite,
type planar
},
planar {
left 25,
ltop 15,
lbottom 43,
right 33,
rtop 100,
rbottom 28,
parity opposite,
type planar
},
planar {
left 31,
ltop 30,
lbottom 48,
right 32,
rtop 99,
rbottom 20,
parity opposite,
type planar
},
planar {
left 35,
ltop 29,
lbottom 49,
right 44,
rtop 124,
rbottom 41,
parity opposite,
type planar
},
planar {
left 42,
ltop 34,
lbottom 120,
right 45,
rtop 53,
rbottom 46,
parity opposite,
type planar
}
},
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,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153
},
conformers {
{
x {
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 123923, 10, -4 },
{ 106603, 10, -4 },
{ 141244, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 123923, 10, -4 },
{ 89282, 10, -4 },
{ 141244, 10, -4 },
{ 115263, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 158564, 10, -4 },
{ 132583, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 158564, 10, -4 },
{ 149904, 10, -4 },
{ 115263, 10, -4 },
{ 132583, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 149904, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 175885, 10, -4 },
{ 167224, 10, -4 },
{ 167224, 10, -4 },
{ 63301, 10, -4 },
{ 175885, 10, -4 },
{ 45981, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 123923, 10, -4 },
{ 71962, 10, -4 },
{ 141244, 10, -4 },
{ 3732, 10, -3 },
{ 184545, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 184545, 10, -4 },
{ 193205, 10, -4 },
{ 3732, 10, -3 },
{ 158564, 10, -4 },
{ 3732, 10, -3 },
{ 193205, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 175885, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 201865, 10, -4 },
{ 54641, 10, -4 },
{ 201865, 10, -4 },
{ 210526, 10, -4 },
{ 193205, 10, -4 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 126044, 10, -4 },
{ 130029, 10, -4 },
{ 108723, 10, -4 },
{ 112708, 10, -4 },
{ 143364, 10, -4 },
{ 147349, 10, -4 },
{ 91403, 10, -4 },
{ 95388, 10, -4 },
{ 104482, 10, -4 },
{ 100497, 10, -4 },
{ 121803, 10, -4 },
{ 117817, 10, -4 },
{ 87162, 10, -4 },
{ 83176, 10, -4 },
{ 139123, 10, -4 },
{ 135138, 10, -4 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 160685, 10, -4 },
{ 16467, 10, -3 },
{ 69841, 10, -4 },
{ 65856, 10, -4 },
{ 156444, 10, -4 },
{ 152458, 10, -4 },
{ 120632, 10, -4 },
{ 137953, 10, -4 },
{ 103312, 10, -4 },
{ 155273, 10, -4 },
{ 85991, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 178005, 10, -4 },
{ 18199, 10, -3 },
{ 172594, 10, -4 },
{ 68671, 10, -4 },
{ 173764, 10, -4 },
{ 169779, 10, -4 },
{ 109703, 10, -4 },
{ 101233, 10, -4 },
{ 103503, 10, -4 },
{ 92382, 10, -4 },
{ 83913, 10, -4 },
{ 86182, 10, -4 },
{ 127023, 10, -4 },
{ 118554, 10, -4 },
{ 120823, 10, -4 },
{ 75062, 10, -4 },
{ 66592, 10, -4 },
{ 68862, 10, -4 },
{ 144344, 10, -4 },
{ 135874, 10, -4 },
{ 138144, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 189914, 10, -4 },
{ 57741, 10, -4 },
{ 49272, 10, -4 },
{ 51541, 10, -4 },
{ 5135, 10, -3 },
{ 195326, 10, -4 },
{ 199311, 10, -4 },
{ 161664, 10, -4 },
{ 153195, 10, -4 },
{ 155464, 10, -4 },
{ 4042, 10, -3 },
{ 31951, 10, -4 },
{ 3422, 10, -3 },
{ 191085, 10, -4 },
{ 187099, 10, -4 },
{ 178985, 10, -4 },
{ 170515, 10, -4 },
{ 172785, 10, -4 },
{ 207235, 10, -4 },
{ 57741, 10, -4 },
{ 6001, 10, -3 },
{ 51541, 10, -4 },
{ 213626, 10, -4 },
{ 215895, 10, -4 },
{ 207426, 10, -4 },
{ 196305, 10, -4 },
{ 187836, 10, -4 },
{ 190105, 10, -4 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 262, 10, -2 },
{ 42881, 10, -4 },
{ 5135, 10, -3 },
{ 49081, 10, -4 }
},
y {
{ -1525, 10, -2 },
{ -1625, 10, -2 },
{ -1325, 10, -2 },
{ -1525, 10, -2 },
{ 175, 10, -2 },
{ -125, 10, -2 },
{ 475, 10, -2 },
{ -425, 10, -2 },
{ -25, 10, -2 },
{ 275, 10, -2 },
{ -325, 10, -2 },
{ 575, 10, -2 },
{ 125, 10, -2 },
{ -175, 10, -2 },
{ -725, 10, -2 },
{ 775, 10, -2 },
{ 425, 10, -2 },
{ -625, 10, -2 },
{ -475, 10, -2 },
{ 875, 10, -2 },
{ 725, 10, -2 },
{ 25, 10, -2 },
{ 325, 10, -2 },
{ -275, 10, -2 },
{ -775, 10, -2 },
{ 625, 10, -2 },
{ -575, 10, -2 },
{ -925, 10, -2 },
{ -1025, 10, -2 },
{ 1075, 10, -2 },
{ 1025, 10, -2 },
{ 925, 10, -2 },
{ -875, 10, -2 },
{ 1175, 10, -2 },
{ -1075, 10, -2 },
{ 175, 10, -2 },
{ -125, 10, -2 },
{ 475, 10, -2 },
{ -425, 10, -2 },
{ 775, 10, -2 },
{ -1225, 10, -2 },
{ 1225, 10, -2 },
{ -725, 10, -2 },
{ -1175, 10, -2 },
{ 1325, 10, -2 },
{ 1375, 10, -2 },
{ -1325, 10, -2 },
{ 1075, 10, -2 },
{ -1025, 10, -2 },
{ 1475, 10, -2 },
{ -1375, 10, -2 },
{ -1375, 10, -2 },
{ 1375, 10, -2 },
{ -1475, 10, -2 },
{ -1475, 10, -2 },
{ -1525, 10, -2 },
{ 1525, 10, -2 },
{ -1325, 10, -2 },
{ 1625, 10, -2 },
{ 1675, 10, -2 },
{ 1675, 10, -2 },
{ -1625, 10, -2 },
{ -1675, 10, -2 },
{ 11674, 10, -4 },
{ 18577, 10, -4 },
{ -18326, 10, -4 },
{ -11423, 10, -4 },
{ 41674, 10, -4 },
{ 48577, 10, -4 },
{ -48326, 10, -4 },
{ -41423, 10, -4 },
{ 3326, 10, -4 },
{ -3577, 10, -4 },
{ 33326, 10, -4 },
{ 26423, 10, -4 },
{ -26674, 10, -4 },
{ -33577, 10, -4 },
{ 63326, 10, -4 },
{ 56423, 10, -4 },
{ -78326, 10, -4 },
{ -71423, 10, -4 },
{ 71674, 10, -4 },
{ 78577, 10, -4 },
{ -56674, 10, -4 },
{ -63577, 10, -4 },
{ 93326, 10, -4 },
{ 86423, 10, -4 },
{ -6, 10, -2 },
{ 294, 10, -2 },
{ -306, 10, -2 },
{ 594, 10, -2 },
{ -606, 10, -2 },
{ -86674, 10, -4 },
{ -93577, 10, -4 },
{ -108326, 10, -4 },
{ -101423, 10, -4 },
{ 101674, 10, -4 },
{ 108577, 10, -4 },
{ 894, 10, -2 },
{ -906, 10, -2 },
{ 123326, 10, -4 },
{ 116423, 10, -4 },
{ 22869, 10, -4 },
{ 206, 10, -2 },
{ 12131, 10, -4 },
{ -7131, 10, -4 },
{ -94, 10, -2 },
{ -17869, 10, -4 },
{ 52869, 10, -4 },
{ 506, 10, -2 },
{ 42131, 10, -4 },
{ -37131, 10, -4 },
{ -394, 10, -2 },
{ -47869, 10, -4 },
{ 82869, 10, -4 },
{ 806, 10, -2 },
{ 72131, 10, -4 },
{ -116674, 10, -4 },
{ -123577, 10, -4 },
{ 1194, 10, -2 },
{ -67131, 10, -4 },
{ -694, 10, -2 },
{ -77869, 10, -4 },
{ -1206, 10, -2 },
{ 131674, 10, -4 },
{ 138577, 10, -4 },
{ 112869, 10, -4 },
{ 1106, 10, -2 },
{ 102131, 10, -4 },
{ -97131, 10, -4 },
{ -994, 10, -2 },
{ -107869, 10, -4 },
{ 153326, 10, -4 },
{ 146423, 10, -4 },
{ 142869, 10, -4 },
{ 1406, 10, -2 },
{ 132131, 10, -4 },
{ 1494, 10, -2 },
{ -137869, 10, -4 },
{ -1294, 10, -2 },
{ -127131, 10, -4 },
{ 162131, 10, -4 },
{ 1706, 10, -2 },
{ 172869, 10, -4 },
{ 172869, 10, -4 },
{ 1706, 10, -2 },
{ 162131, 10, -4 },
{ -1625, 10, -2 },
{ -1687, 10, -2 },
{ -1625, 10, -2 },
{ -172869, 10, -4 },
{ -1706, 10, -2 },
{ -162131, 10, -4 }
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 184, 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 "2021.10.14"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 31
},
{
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 "2021.10.14"
},
value binary '00000371F07C38000000000000000000000000000000000000002000
00000000000000000000001A00000000000C048080020200000004008802A05200020008002020
0000080140004800001200010400000004C0000801028000000000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,
31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimeth
oxy-3-methyl-1,4-benzoquinone"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,
31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimeth
oxy-3-methylcyclohexa-2,5-diene-1,4-dione"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(2E,6E,10E,14E,18E,2
2E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decame
thyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methylcyc
lohexa-2,5-diene-1,4-dione"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,
31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimeth
oxy-3-methylcyclohexa-2,5-diene-1,4-dione"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,
31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimeth
oxy-3-methyl-cyclohexa-2,5-diene-1,4-dione"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,
31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimeth
oxy-3-methyl-p-benzoquinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-1
7-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(
10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30
,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28
+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ACTIUHUUMQJHFO-UPTCCGCDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 194, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "862.68391135"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C59H90O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "863.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)
CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)
/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 526, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "862.68391135"
}
},
count {
heavy-atom 63,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 9,
bond-chiral-def 9,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}