PC-Compounds ::= {
{
id {
id cid 6450197
},
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
},
element {
o,
o,
o,
o,
o,
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,
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,
3,
4,
4,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34,
34,
35,
35,
36,
36,
37,
37,
37,
38,
38,
39,
39,
39,
40,
40,
41,
41,
41,
41,
42,
42,
42,
43,
43,
44,
44,
44,
45,
45,
45,
45,
46,
46,
46,
47,
49,
49,
49,
50,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
55,
56,
56,
56
},
aid2 {
12,
17,
12,
19,
14,
29,
27,
90,
29,
38,
118,
44,
128,
43,
129,
47,
130,
48,
51,
13,
16,
14,
22,
57,
15,
58,
17,
23,
59,
20,
60,
61,
21,
62,
19,
20,
25,
63,
24,
64,
65,
66,
26,
67,
68,
69,
70,
71,
72,
73,
74,
27,
75,
76,
77,
78,
79,
28,
80,
81,
31,
82,
30,
32,
83,
33,
34,
84,
85,
86,
87,
88,
35,
89,
36,
91,
92,
93,
94,
40,
95,
37,
96,
38,
42,
97,
39,
98,
48,
52,
99,
50,
100,
43,
48,
53,
101,
103,
104,
105,
46,
102,
47,
51,
54,
47,
49,
56,
107,
51,
55,
106,
108,
50,
109,
110,
111,
112,
113,
114,
115,
116,
117,
119,
120,
121,
122,
123,
124,
125,
126,
127
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
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,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
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,
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,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 1,
top 2,
bottom 13,
below 16,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 14,
bottom 22,
below 57,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 13,
bottom 15,
below 58,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 14,
top 17,
bottom 23,
below 59,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 1,
top 15,
bottom 21,
below 62,
parity any,
type tetrahedral
},
tetrahedral {
center 18,
above 19,
top 20,
bottom 25,
below 63,
parity any,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 18,
bottom 24,
below 64,
parity any,
type tetrahedral
},
tetrahedral {
center 27,
above 4,
top 24,
bottom 31,
below 82,
parity any,
type tetrahedral
},
tetrahedral {
center 28,
above 26,
top 30,
bottom 32,
below 83,
parity any,
type tetrahedral
},
tetrahedral {
center 37,
above 36,
top 38,
bottom 42,
below 97,
parity any,
type tetrahedral
},
tetrahedral {
center 38,
above 6,
top 37,
bottom 39,
below 98,
parity any,
type tetrahedral
},
tetrahedral {
center 39,
above 38,
top 48,
bottom 52,
below 99,
parity any,
type tetrahedral
},
tetrahedral {
center 41,
above 43,
top 48,
bottom 53,
below 101,
parity any,
type tetrahedral
},
tetrahedral {
center 43,
above 8,
top 41,
bottom 46,
below 102,
parity any,
type tetrahedral
},
tetrahedral {
center 44,
above 7,
top 47,
bottom 51,
below 54,
parity any,
type tetrahedral
},
tetrahedral {
center 45,
above 47,
top 49,
bottom 56,
below 107,
parity any,
type tetrahedral
},
tetrahedral {
center 46,
above 43,
top 51,
bottom 55,
below 106,
parity any,
type tetrahedral
},
tetrahedral {
center 47,
above 9,
top 44,
bottom 45,
below 108,
parity any,
type tetrahedral
},
planar {
left 32,
ltop 28,
lbottom 89,
right 35,
rtop 40,
rbottom 95,
parity same,
type planar
},
planar {
left 33,
ltop 29,
lbottom 91,
right 36,
rtop 96,
rbottom 37,
parity opposite,
type planar
},
planar {
left 40,
ltop 35,
lbottom 100,
right 50,
rtop 111,
rbottom 49,
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
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 79033, 10, -4 },
{ 63301, 10, -4 },
{ 62114, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 81924, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 49272, 10, -4 },
{ 51541, 10, -4 },
{ 68671, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 75062, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 48535, 10, -4 },
{ 5252, 10, -3 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 42881, 10, -4 },
{ 40611, 10, -4 },
{ 49081, 10, -4 },
{ 69501, 10, -4 },
{ 63301, 10, -4 },
{ 57101, 10, -4 },
{ 86728, 10, -4 },
{ 82742, 10, -4 },
{ 57101, 10, -4 },
{ 63301, 10, -4 },
{ 69501, 10, -4 },
{ 91403, 10, -4 },
{ 95388, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 84607, 10, -4 },
{ 76636, 10, -4 },
{ 68862, 10, -4 },
{ 66592, 10, -4 },
{ 75062, 10, -4 },
{ 103312, 10, -4 },
{ 89282, 10, -4 },
{ 4269, 10, -3 },
{ 68862, 10, -4 },
{ 66592, 10, -4 },
{ 75062, 10, -4 },
{ 103312, 10, -4 },
{ 23291, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 83913, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 69841, 10, -4 },
{ 74516, 10, -4 },
{ 78501, 10, -4 },
{ 94651, 10, -4 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 4042, 10, -3 },
{ 31951, 10, -4 },
{ 3422, 10, -3 },
{ 5135, 10, -3 },
{ 81383, 10, -4 },
{ 881, 10, -2 },
{ 82464, 10, -4 },
{ 49081, 10, -4 },
{ 40611, 10, -4 },
{ 42881, 10, -4 },
{ 92382, 10, -4 },
{ 94651, 10, -4 },
{ 86182, 10, -4 },
{ 77428, 10, -4 },
{ 63301, 10, -4 },
{ 63191, 10, -4 }
},
y {
{ -244, 10, -2 },
{ -344, 10, -2 },
{ -194, 10, -2 },
{ -644, 10, -2 },
{ -194, 10, -2 },
{ 106, 10, -2 },
{ 62671, 10, -4 },
{ 406, 10, -2 },
{ 47337, 10, -4 },
{ 256, 10, -2 },
{ 706, 10, -2 },
{ -294, 10, -2 },
{ -244, 10, -2 },
{ -144, 10, -2 },
{ -94, 10, -2 },
{ -344, 10, -2 },
{ -144, 10, -2 },
{ -494, 10, -2 },
{ -444, 10, -2 },
{ -444, 10, -2 },
{ -194, 10, -2 },
{ -294, 10, -2 },
{ 6, 10, -2 },
{ -494, 10, -2 },
{ -594, 10, -2 },
{ -144, 10, -2 },
{ -594, 10, -2 },
{ -44, 10, -2 },
{ -144, 10, -2 },
{ 6, 10, -2 },
{ -644, 10, -2 },
{ 6, 10, -2 },
{ -44, 10, -2 },
{ -44, 10, -2 },
{ 106, 10, -2 },
{ 6, 10, -2 },
{ 106, 10, -2 },
{ 156, 10, -2 },
{ 256, 10, -2 },
{ 156, 10, -2 },
{ 406, 10, -2 },
{ 156, 10, -2 },
{ 456, 10, -2 },
{ 556, 10, -2 },
{ 406, 10, -2 },
{ 556, 10, -2 },
{ 456, 10, -2 },
{ 306, 10, -2 },
{ 306, 10, -2 },
{ 256, 10, -2 },
{ 606, 10, -2 },
{ 306, 10, -2 },
{ 456, 10, -2 },
{ 54728, 10, -4 },
{ 606, 10, -2 },
{ 456, 10, -2 },
{ -213, 10, -2 },
{ -9031, 10, -4 },
{ -63, 10, -2 },
{ -28574, 10, -4 },
{ -35477, 10, -4 },
{ -19769, 10, -4 },
{ -525, 10, -2 },
{ -413, 10, -2 },
{ -43323, 10, -4 },
{ -50226, 10, -4 },
{ -2415, 10, -3 },
{ -2415, 10, -3 },
{ -24031, 10, -4 },
{ -325, 10, -2 },
{ -34769, 10, -4 },
{ 6, 10, -2 },
{ 68, 10, -2 },
{ 6, 10, -2 },
{ -50477, 10, -4 },
{ -43574, 10, -4 },
{ -594, 10, -2 },
{ -656, 10, -2 },
{ -594, 10, -2 },
{ -20226, 10, -4 },
{ -13323, 10, -4 },
{ -656, 10, -2 },
{ 18, 10, -2 },
{ 5349, 10, -4 },
{ 5349, 10, -4 },
{ -59031, 10, -4 },
{ -675, 10, -2 },
{ -69769, 10, -4 },
{ -25, 10, -2 },
{ -706, 10, -2 },
{ -13, 10, -2 },
{ 969, 10, -4 },
{ -75, 10, -2 },
{ -9769, 10, -4 },
{ 137, 10, -2 },
{ -25, 10, -2 },
{ 168, 10, -2 },
{ 94, 10, -2 },
{ 318, 10, -2 },
{ 125, 10, -2 },
{ 468, 10, -2 },
{ 394, 10, -2 },
{ 20969, 10, -4 },
{ 187, 10, -2 },
{ 10231, 10, -4 },
{ 618, 10, -2 },
{ 468, 10, -2 },
{ 39774, 10, -4 },
{ 31677, 10, -4 },
{ 24774, 10, -4 },
{ 287, 10, -2 },
{ 35969, 10, -4 },
{ 337, 10, -2 },
{ 25231, 10, -4 },
{ 50969, 10, -4 },
{ 487, 10, -2 },
{ 40231, 10, -4 },
{ 137, 10, -2 },
{ 48552, 10, -4 },
{ 54188, 10, -4 },
{ 60905, 10, -4 },
{ 65969, 10, -4 },
{ 637, 10, -2 },
{ 55231, 10, -4 },
{ 40231, 10, -4 },
{ 487, 10, -2 },
{ 50969, 10, -4 },
{ 6866, 10, -3 },
{ 344, 10, -2 },
{ 53443, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy
},
aid1 {
12,
13,
14,
15,
17,
18,
19,
27,
28,
37,
38,
39,
41,
43,
44,
45,
46,
47
},
aid2 {
16,
22,
3,
23,
21,
25,
24,
4,
30,
42,
6,
52,
53,
8,
7,
56,
55,
9
}
}
}
}
}
},
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 { 139, 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 11
},
{
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 5
},
{
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 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 "2021.10.14"
},
value binary '00000371F07C3C000000000000000000000000000000000000002448
00000000000000000000001A00000800000D54A080020208000006008800A0D208020000002000
0008080140004819141600210022500005E0000DA183C8EAFCAE00000000000000000000000000
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 "(4E,18E,20Z)-22-ethyl-7,11,14,15-tetrahydroxy-6
'-(2-hydroxypropyl)-5
',6,8,10,12,14,16,28,29-nonamethyl-spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,1
8,20-triene-27,2'-tetrahydropyran]-3,9,13-trione"
},
{
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 "(4E,18E,20Z)-22-ethyl-7,11,14,15-tetrahydroxy-6
'-(2-hydroxypropyl)-5
',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18
,20-triene-27,2'-oxane]-3,9,13-trione"
},
{
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 "(4E,18E,20Z)-22-ethyl-7,11,14,15-tetr
ahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethylspi
ro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-t
rione"
},
{
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 "(4E,18E,20Z)-22-ethyl-7,11,14,15-tetrahydroxy-6
'-(2-hydroxypropyl)-5
',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18
,20-triene-27,2'-oxane]-3,9,13-trione"
},
{
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 "(4E,18E,20Z)-22-ethyl-5
',6,8,10,12,14,16,28,29-nonamethyl-7,11,14,15-tetrakis(oxidanyl)-6
'-(2-oxidanylpropyl)spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,
2'-oxane]-3,9,13-trione"
},
{
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 "(4E,18E,20Z)-22-ethyl-7,11,14,15-tetrahydroxy-6
'-(2-hydroxypropyl)-5
',6,8,10,12,14,16,28,29-nonamethyl-spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,1
8,20-triene-27,2'-tetrahydropyran]-3,9,13-trione"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(1
1,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-
19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,4
0-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15-,21-18+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MNULEGDCPYONBU-ZUSSGZTJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 71, 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 "790.52311317"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C45H74O11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "791.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1CCC2C(C(C(C3(O2)CCC(C(O3)CC(C)O)C)C)OC(=O)C=CC(C(C(C(=
O)C(C(C(C(=O)C(C(C(CC=CC=C1)C)O)(C)O)C)O)C)C)O)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 "CCC/1CCC2C(C(C(C3(O2)CCC(C(O3)CC(C)O)C)C)OC(=O)/C=C/C(C(C(
C(=O)C(C(C(C(=O)C(C(C(C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)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 { 18, 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 "790.52311317"
}
},
count {
heavy-atom 56,
atom-chiral 18,
atom-chiral-def 0,
atom-chiral-undef 18,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}