PC-Compounds ::= {
{
id {
id cid 6436198
},
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
},
element {
o,
o,
o,
o,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
33,
33,
34,
34,
35,
35,
37,
38,
38,
39,
39,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
45,
46,
46,
47,
47,
48,
48,
48,
48,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
55,
55,
56,
56,
56,
57,
57,
57,
58,
58,
59,
60,
60,
61,
61,
62,
62,
63,
63,
63,
64,
64,
64
},
aid2 {
18,
22,
18,
26,
20,
24,
21,
37,
19,
78,
24,
31,
27,
83,
28,
84,
29,
85,
30,
86,
32,
87,
35,
40,
36,
89,
37,
40,
46,
110,
62,
125,
19,
23,
21,
66,
21,
22,
65,
67,
27,
68,
25,
32,
28,
69,
26,
33,
70,
71,
72,
73,
29,
74,
30,
75,
31,
76,
35,
77,
34,
36,
79,
36,
80,
81,
82,
38,
39,
88,
41,
90,
42,
43,
91,
44,
92,
45,
93,
47,
94,
46,
95,
96,
49,
97,
54,
98,
50,
51,
53,
99,
55,
56,
52,
100,
101,
57,
102,
103,
58,
104,
105,
106,
107,
108,
60,
109,
59,
111,
112,
113,
114,
115,
116,
117,
59,
118,
119,
61,
120,
62,
121,
63,
122,
64,
123,
124,
126,
127,
128
},
order {
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,
double,
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,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 1,
top 19,
bottom 2,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 5,
top 18,
bottom 21,
below 66,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 3,
top 21,
bottom 22,
below 65,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 4,
top 20,
bottom 19,
below 67,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 1,
top 20,
bottom 27,
below 68,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 3,
top 28,
bottom 6,
below 69,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 8,
top 24,
bottom 29,
below 74,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 9,
top 30,
bottom 28,
below 75,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 10,
top 31,
bottom 29,
below 76,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 6,
top 30,
bottom 35,
below 77,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 16,
top 45,
bottom 49,
below 97,
parity any,
type tetrahedral
},
tetrahedral {
center 48,
above 50,
top 51,
bottom 53,
below 99,
parity any,
type tetrahedral
},
tetrahedral {
center 62,
above 17,
top 61,
bottom 63,
below 122,
parity any,
type tetrahedral
},
planar {
left 38,
ltop 37,
lbottom 88,
right 39,
rtop 90,
rbottom 41,
parity opposite,
type planar
},
planar {
left 41,
ltop 39,
lbottom 91,
right 43,
rtop 93,
rbottom 45,
parity opposite,
type planar
},
planar {
left 42,
ltop 40,
lbottom 92,
right 44,
rtop 94,
rbottom 47,
parity opposite,
type planar
},
planar {
left 47,
ltop 44,
lbottom 98,
right 54,
rtop 109,
rbottom 60,
parity opposite,
type planar
},
planar {
left 49,
ltop 46,
lbottom 56,
right 55,
rtop 111,
rbottom 59,
parity opposite,
type planar
},
planar {
left 58,
ltop 52,
lbottom 118,
right 59,
rtop 119,
rbottom 55,
parity opposite,
type planar
},
planar {
left 60,
ltop 54,
lbottom 120,
right 61,
rtop 121,
rbottom 62,
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
},
conformers {
{
x {
{ 163931, 10, -4 },
{ 147181, 10, -4 },
{ 155271, 10, -4 },
{ 13795, 10, -3 },
{ 13895, 10, -3 },
{ 13795, 10, -3 },
{ 172591, 10, -4 },
{ 155271, 10, -4 },
{ 13795, 10, -3 },
{ 12063, 10, -3 },
{ 176495, 10, -4 },
{ 11197, 10, -3 },
{ 183988, 10, -4 },
{ 12063, 10, -3 },
{ 103309, 10, -4 },
{ 94153, 10, -4 },
{ 34027, 10, -4 },
{ 155271, 10, -4 },
{ 146611, 10, -4 },
{ 155271, 10, -4 },
{ 146611, 10, -4 },
{ 163931, 10, -4 },
{ 163361, 10, -4 },
{ 146611, 10, -4 },
{ 160271, 10, -4 },
{ 150271, 10, -4 },
{ 172591, 10, -4 },
{ 146611, 10, -4 },
{ 13795, 10, -3 },
{ 12929, 10, -3 },
{ 12929, 10, -3 },
{ 173515, 10, -4 },
{ 167121, 10, -4 },
{ 180545, 10, -4 },
{ 12063, 10, -3 },
{ 177326, 10, -4 },
{ 12929, 10, -3 },
{ 127554, 10, -4 },
{ 118157, 10, -4 },
{ 103309, 10, -4 },
{ 11642, 10, -3 },
{ 94649, 10, -4 },
{ 107023, 10, -4 },
{ 85989, 10, -4 },
{ 105287, 10, -4 },
{ 9589, 10, -3 },
{ 77329, 10, -4 },
{ 37057, 10, -4 },
{ 8823, 10, -3 },
{ 44718, 10, -4 },
{ 2766, 10, -3 },
{ 54115, 10, -4 },
{ 38794, 10, -4 },
{ 68668, 10, -4 },
{ 78833, 10, -4 },
{ 89966, 10, -4 },
{ 2, 10, 0 },
{ 61775, 10, -4 },
{ 71172, 10, -4 },
{ 60008, 10, -4 },
{ 51348, 10, -4 },
{ 42688, 10, -4 },
{ 42688, 10, -4 },
{ 34027, 10, -4 },
{ 16064, 10, -3 },
{ 140992, 10, -4 },
{ 146611, 10, -4 },
{ 169301, 10, -4 },
{ 15198, 10, -3 },
{ 150919, 10, -4 },
{ 144206, 10, -4 },
{ 178697, 10, -4 },
{ 174712, 10, -4 },
{ 146611, 10, -4 },
{ 14332, 10, -3 },
{ 12929, 10, -3 },
{ 12929, 10, -3 },
{ 140027, 10, -4 },
{ 165137, 10, -4 },
{ 186604, 10, -4 },
{ 124615, 10, -4 },
{ 116645, 10, -4 },
{ 177961, 10, -4 },
{ 155271, 10, -4 },
{ 132581, 10, -4 },
{ 12063, 10, -3 },
{ 182544, 10, -4 },
{ 132303, 10, -4 },
{ 18205, 10, -3 },
{ 113407, 10, -4 },
{ 12117, 10, -3 },
{ 94649, 10, -4 },
{ 102274, 10, -4 },
{ 85989, 10, -4 },
{ 111487, 10, -4 },
{ 106363, 10, -4 },
{ 100639, 10, -4 },
{ 77329, 10, -4 },
{ 42884, 10, -4 },
{ 47818, 10, -4 },
{ 39968, 10, -4 },
{ 3076, 10, -3 },
{ 22911, 10, -4 },
{ 51015, 10, -4 },
{ 58864, 10, -4 },
{ 32688, 10, -4 },
{ 3987, 10, -3 },
{ 449, 10, -2 },
{ 68668, 10, -4 },
{ 88327, 10, -4 },
{ 77756, 10, -4 },
{ 8386, 10, -3 },
{ 91043, 10, -4 },
{ 96072, 10, -4 },
{ 16015, 10, -4 },
{ 1525, 10, -3 },
{ 23985, 10, -4 },
{ 60699, 10, -4 },
{ 72249, 10, -4 },
{ 60008, 10, -4 },
{ 51348, 10, -4 },
{ 42688, 10, -4 },
{ 44808, 10, -4 },
{ 48793, 10, -4 },
{ 28658, 10, -4 },
{ 30927, 10, -4 },
{ 28658, 10, -4 },
{ 37127, 10, -4 }
},
y {
{ 8163, 10, -4 },
{ 19041, 10, -4 },
{ -16837, 10, -4 },
{ -6837, 10, -4 },
{ 14591, 10, -4 },
{ -16837, 10, -4 },
{ -16837, 10, -4 },
{ -36837, 10, -4 },
{ -46837, 10, -4 },
{ -36837, 10, -4 },
{ 7173, 10, -4 },
{ -21837, 10, -4 },
{ 41769, 10, -4 },
{ -6837, 10, -4 },
{ -6837, 10, -4 },
{ 47816, 10, -4 },
{ -16837, 10, -4 },
{ 13163, 10, -4 },
{ 8163, 10, -4 },
{ -6837, 10, -4 },
{ -1837, 10, -4 },
{ -1837, 10, -4 },
{ 19041, 10, -4 },
{ -21837, 10, -4 },
{ 28552, 10, -4 },
{ 28552, 10, -4 },
{ -6837, 10, -4 },
{ -31837, 10, -4 },
{ -36837, 10, -4 },
{ -31837, 10, -4 },
{ -21837, 10, -4 },
{ 16719, 10, -4 },
{ 36399, 10, -4 },
{ 24406, 10, -4 },
{ -16837, 10, -4 },
{ 34312, 10, -4 },
{ -1837, 10, -4 },
{ 8011, 10, -4 },
{ 11432, 10, -4 },
{ -16837, 10, -4 },
{ 2128, 10, -3 },
{ -21837, 10, -4 },
{ 247, 10, -2 },
{ -16837, 10, -4 },
{ 34548, 10, -4 },
{ 37968, 10, -4 },
{ -21837, 10, -4 },
{ 22517, 10, -4 },
{ 3154, 10, -3 },
{ 28945, 10, -4 },
{ 25937, 10, -4 },
{ 25525, 10, -4 },
{ 12669, 10, -4 },
{ -16837, 10, -4 },
{ 3496, 10, -3 },
{ 21692, 10, -4 },
{ 1951, 10, -3 },
{ 31953, 10, -4 },
{ 28533, 10, -4 },
{ -21837, 10, -4 },
{ -16837, 10, -4 },
{ -21837, 10, -4 },
{ -31837, 10, -4 },
{ -36837, 10, -4 },
{ -9937, 10, -4 },
{ 5543, 10, -4 },
{ -8037, 10, -4 },
{ 1263, 10, -4 },
{ -24937, 10, -4 },
{ 34718, 10, -4 },
{ 29841, 10, -4 },
{ -7913, 10, -4 },
{ -1011, 10, -4 },
{ -38037, 10, -4 },
{ -39937, 10, -4 },
{ -38037, 10, -4 },
{ -15637, 10, -4 },
{ 20697, 10, -4 },
{ 42273, 10, -4 },
{ 23093, 10, -4 },
{ -12087, 10, -4 },
{ -12087, 10, -4 },
{ -19937, 10, -4 },
{ -43037, 10, -4 },
{ -49937, 10, -4 },
{ -43037, 10, -4 },
{ 5814, 10, -4 },
{ 11997, 10, -4 },
{ 47658, 10, -4 },
{ 7446, 10, -4 },
{ 25265, 10, -4 },
{ -28037, 10, -4 },
{ 20715, 10, -4 },
{ -10637, 10, -4 },
{ 34548, 10, -4 },
{ 40654, 10, -4 },
{ 41953, 10, -4 },
{ -28037, 10, -4 },
{ 20397, 10, -4 },
{ 34314, 10, -4 },
{ 3293, 10, -3 },
{ 31307, 10, -4 },
{ 29923, 10, -4 },
{ 20156, 10, -4 },
{ 2154, 10, -3 },
{ 11592, 10, -4 },
{ 6563, 10, -4 },
{ 13746, 10, -4 },
{ -10637, 10, -4 },
{ 49937, 10, -4 },
{ 41066, 10, -4 },
{ 20616, 10, -4 },
{ 15586, 10, -4 },
{ 22769, 10, -4 },
{ 24259, 10, -4 },
{ 15524, 10, -4 },
{ 1476, 10, -3 },
{ 38059, 10, -4 },
{ 22427, 10, -4 },
{ -28037, 10, -4 },
{ -10637, 10, -4 },
{ -15637, 10, -4 },
{ -37663, 10, -4 },
{ -3076, 10, -3 },
{ -19937, 10, -4 },
{ -31467, 10, -4 },
{ -39937, 10, -4 },
{ -42206, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
wavy
},
aid1 {
18,
19,
20,
21,
22,
23,
23,
24,
25,
28,
29,
30,
31,
32,
33,
34,
46,
48,
62
},
aid2 {
1,
5,
3,
4,
27,
25,
32,
3,
33,
8,
9,
10,
35,
34,
36,
36,
16,
53,
17
}
}
}
}
}
},
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 { 167, 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 17
},
{
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 9
},
{
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 23
},
{
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 '00000371F07C3E000000000000000000000000000001200000003448
80000000000048010000001A00000800000D14B09803320E80000600880220D208000200002020
000888000608C819372282311AA2700025C0150FB987C0E0FC0EA0000108001800004000021000
300000000000000000'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 "[(3S,3'R,4'R,5'R,6'R)-3',4,6-trihydroxy-6
'-(hydroxymethyl)-5
'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2E,4E,6E)-8-hydroxydeca-2,4,6-trieno
yl]oxymethyl]tetrahydropyran-2-yl]oxy-spiro[1H-isobenzofuran-3,2
'-tetrahydropyran]-4'-yl]
(2E,4E,8E,10E)-7-hydroxy-8,14-dimethyl-hexadeca-2,4,8,10-tetraenoate"
},
{
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 "(2E,4E,8E,10E)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-te
traenoic acid [(3S,3'R,4'R,5'R,6'R)-3',4,6-trihydroxy-6'-(hydroxymethyl)-5
'-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2E,4E,6E)-8-hydroxy-1-oxodeca-2,4,6
-trienoxy]methyl]-2-oxanyl]oxy]-4'-spiro[1H-isobenzofuran-3,2'-oxane]yl] ester"
},
{
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 "[(3S,3'R,4'R,5'R,6'R)-3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[(2<
I>S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2E,4E,6E)-8-hydroxydeca-2,4,6-trienoyl]oxymethyl]oxan-2-yl]oxysp
iro[1H-2-benzofuran-3,2'-oxane]-4'-yl]
(2E,4E,8E,10E)-7-hydroxy-8,14-dimethylhexadeca-2,
4,8,10-tetraenoate"
},
{
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 "[(3S,3'R,4'R,5'R,6'R)-3',4,6-trihydroxy-6
'-(hydroxymethyl)-5
'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2E,4E,6E)-8-hydroxydeca-2,4,6-trieno
yl]oxymethyl]oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-4'-yl]
(2E,4E,8E,10E)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate"
},
{
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 "[(3S,3'R,4'R,5'R,6'R)-6'-(hydroxymethyl)-3
',4,6-tris(oxidanyl)-5
'-[(2S,3R,4S,5R,6R)-3,4,5-tris(oxidanyl)-6-[[(2E,4E,6E)-8-oxidanyldeca-2,4,6-t
rienoyl]oxymethyl]oxan-2-yl]oxy-spiro[1H-2-benzofuran-3,2'-oxane]-4'-yl]
(2E,4E,8E,10E)-8,14-dimethyl-7-oxidanyl-hexadeca-2,4,8,10-tetraenoate"
},
{
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 "(2E,4E,8E,10E)-7-hydroxy-8,14-dimethyl-hexadeca-2,4,8,10-t
etraenoic acid [(1S,3'R,4'R,5'R,6'R)-3',5,7-trihydroxy-6'-methylol-5
'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2E,4E,6E)-8-hydroxydeca-2,4,6-trieno
yl]oxymethyl]tetrahydropyran-2-yl]oxy-spiro[phthalan-1,2'-tetrahydropyran]-4
'-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C47H64O17/c1-5-28(3)17-11-9-12-18-29(4)33(51)20-1
4-10-16-22-38(54)62-44-43(35(25-48)64-47(45(44)58)39-30(26-60-47)23-32(50)24-3
4(39)52)63-46-42(57)41(56)40(55)36(61-46)27-59-37(53)21-15-8-7-13-19-31(49)6-2
/h7-10,12-16,18-19,21-24,28,31,33,35-36,40-46,48-52,55-58H,5-6,11,17,20,25-27H
2,1-4H3/b8-7+,12-9+,14-10+,19-13+,21-15+,22-16+,29-18+/t28?,31?,33?,35-,36-,40
+,41+,42-,43-,44+,45-,46+,47+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UJLFRJFJTPPIOK-DOERTBJDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 35, 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 "900.41435057"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C47H64O17"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "901.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(C)CCC=CC=C(C)C(CC=CC=CC(=O)OC1C(C(OC2(C1O)C3=C(CO2)C=C
(C=C3O)O)CO)OC4C(C(C(C(O4)COC(=O)C=CC=CC=CC(CC)O)O)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(C)CC/C=C/C=C(\C)/C(C/C=C/C=C/C(=O)O[C@H]1[C@@H]([C@H](
O[C@]2([C@@H]1O)C3=C(CO2)C=C(C=C3O)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)COC
(=O)/C=C/C=C/C=C/C(CC)O)O)O)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 272, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "900.41435057"
}
},
count {
heavy-atom 64,
atom-chiral 13,
atom-chiral-def 10,
atom-chiral-undef 3,
bond-chiral 7,
bond-chiral-def 7,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}