PC-Compounds ::= {
{
id {
id cid 5280757
},
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
},
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,
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,
11,
12,
12,
13,
13,
14,
15,
15,
16,
17,
18,
18,
18,
18,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
33,
33,
34,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
39,
40,
41,
41,
41,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
47,
47,
49,
49,
49,
50,
50,
51,
51,
53,
53,
53,
54,
56,
56,
57,
57,
57,
58,
58,
59,
59,
59,
60,
60,
61,
61,
62,
62,
62,
63,
63,
63,
64,
64,
64
},
aid2 {
19,
22,
19,
82,
20,
40,
26,
30,
34,
37,
29,
105,
34,
106,
35,
54,
46,
48,
40,
48,
50,
115,
52,
57,
52,
55,
59,
54,
55,
19,
20,
24,
25,
23,
21,
65,
22,
66,
67,
27,
68,
26,
69,
70,
71,
72,
73,
74,
75,
76,
28,
77,
29,
78,
79,
31,
80,
81,
36,
83,
32,
38,
84,
32,
47,
85,
86,
34,
39,
44,
45,
35,
42,
87,
48,
88,
89,
41,
43,
90,
39,
91,
92,
49,
42,
93,
94,
51,
46,
95,
96,
97,
98,
99,
100,
101,
102,
50,
103,
52,
104,
107,
108,
109,
53,
110,
55,
111,
112,
113,
114,
56,
58,
116,
117,
118,
119,
60,
120,
121,
122,
123,
61,
124,
62,
125,
63,
126,
127,
64,
128,
129,
130,
131,
132
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
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,
double,
single,
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,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 19,
above 1,
top 18,
bottom 2,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 3,
top 21,
bottom 18,
below 65,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 1,
top 21,
bottom 27,
below 68,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 4,
top 28,
bottom 23,
below 77,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 6,
top 36,
bottom 27,
below 83,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 4,
top 38,
bottom 32,
below 84,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 5,
top 7,
bottom 33,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 8,
top 42,
bottom 34,
below 87,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 5,
top 41,
bottom 43,
below 90,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 9,
top 50,
bottom 43,
below 103,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 12,
top 46,
bottom 53,
below 110,
parity clockwise,
type tetrahedral
},
planar {
left 31,
ltop 28,
lbottom 32,
right 47,
rtop 104,
rbottom 52,
parity opposite,
type planar
},
planar {
left 38,
ltop 30,
lbottom 91,
right 39,
rtop 92,
rbottom 33,
parity opposite,
type planar
},
planar {
left 42,
ltop 35,
lbottom 41,
right 51,
rtop 111,
rbottom 55,
parity opposite,
type planar
},
planar {
left 56,
ltop 54,
lbottom 116,
right 58,
rtop 120,
rbottom 60,
parity opposite,
type planar
},
planar {
left 60,
ltop 58,
lbottom 124,
right 61,
rtop 125,
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,
129,
130,
131,
132
},
conformers {
{
x {
{ 83838, 10, -4 },
{ 83782, 10, -4 },
{ 98172, 10, -4 },
{ 88429, 10, -4 },
{ 52448, 10, -4 },
{ 58104, 10, -4 },
{ 52448, 10, -4 },
{ 78586, 10, -4 },
{ 48271, 10, -4 },
{ 85924, 10, -4 },
{ 39611, 10, -4 },
{ 262, 10, -2 },
{ 12307, 10, -3 },
{ 10575, 10, -3 },
{ 86324, 10, -4 },
{ 84877, 10, -4 },
{ 70003, 10, -4 },
{ 93692, 10, -4 },
{ 86426, 10, -4 },
{ 911, 10, -2 },
{ 81278, 10, -4 },
{ 74179, 10, -4 },
{ 9709, 10, -3 },
{ 103371, 10, -4 },
{ 102722, 10, -4 },
{ 9709, 10, -3 },
{ 71591, 10, -4 },
{ 10575, 10, -3 },
{ 61931, 10, -4 },
{ 88429, 10, -4 },
{ 10575, 10, -3 },
{ 9709, 10, -3 },
{ 61109, 10, -4 },
{ 61109, 10, -4 },
{ 69964, 10, -4 },
{ 56931, 10, -4 },
{ 52448, 10, -4 },
{ 79769, 10, -4 },
{ 71109, 10, -4 },
{ 95583, 10, -4 },
{ 61186, 10, -4 },
{ 70003, 10, -4 },
{ 43788, 10, -4 },
{ 56109, 10, -4 },
{ 51712, 10, -4 },
{ 412, 10, -2 },
{ 11441, 10, -3 },
{ 48271, 10, -4 },
{ 102654, 10, -4 },
{ 312, 10, -2 },
{ 78664, 10, -4 },
{ 11441, 10, -3 },
{ 262, 10, -2 },
{ 78509, 10, -4 },
{ 78664, 10, -4 },
{ 72022, 10, -4 },
{ 12307, 10, -3 },
{ 7537, 10, -3 },
{ 84588, 10, -4 },
{ 68883, 10, -4 },
{ 7223, 10, -3 },
{ 65744, 10, -4 },
{ 69091, 10, -4 },
{ 62605, 10, -4 },
{ 97086, 10, -4 },
{ 76168, 10, -4 },
{ 83862, 10, -4 },
{ 65969, 10, -4 },
{ 98416, 10, -4 },
{ 103253, 10, -4 },
{ 101812, 10, -4 },
{ 109372, 10, -4 },
{ 104929, 10, -4 },
{ 105386, 10, -4 },
{ 108321, 10, -4 },
{ 100059, 10, -4 },
{ 104451, 10, -4 },
{ 72131, 10, -4 },
{ 77767, 10, -4 },
{ 10787, 10, -3 },
{ 111856, 10, -4 },
{ 77784, 10, -4 },
{ 55784, 10, -4 },
{ 92679, 10, -4 },
{ 101075, 10, -4 },
{ 93104, 10, -4 },
{ 75351, 10, -4 },
{ 53831, 10, -4 },
{ 62301, 10, -4 },
{ 45087, 10, -4 },
{ 79769, 10, -4 },
{ 72713, 10, -4 },
{ 57159, 10, -4 },
{ 65141, 10, -4 },
{ 42184, 10, -4 },
{ 37588, 10, -4 },
{ 61478, 10, -4 },
{ 53009, 10, -4 },
{ 50739, 10, -4 },
{ 53832, 10, -4 },
{ 45886, 10, -4 },
{ 49591, 10, -4 },
{ 3695, 10, -3 },
{ 119779, 10, -4 },
{ 53186, 10, -4 },
{ 47079, 10, -4 },
{ 9827, 10, -3 },
{ 107038, 10, -4 },
{ 107038, 10, -4 },
{ 25, 10, -1 },
{ 84033, 10, -4 },
{ 31569, 10, -4 },
{ 231, 10, -2 },
{ 20831, 10, -4 },
{ 2, 10, 0 },
{ 65924, 10, -4 },
{ 12927, 10, -3 },
{ 12307, 10, -3 },
{ 11687, 10, -3 },
{ 81467, 10, -4 },
{ 78482, 10, -4 },
{ 83511, 10, -4 },
{ 90693, 10, -4 },
{ 62785, 10, -4 },
{ 78328, 10, -4 },
{ 60351, 10, -4 },
{ 61795, 10, -4 },
{ 74484, 10, -4 },
{ 7304, 10, -3 },
{ 67323, 10, -4 },
{ 58583, 10, -4 },
{ 57886, 10, -4 }
},
y {
{ -32986, 10, -4 },
{ -13682, 10, -4 },
{ -47319, 10, -4 },
{ -4751, 10, -4 },
{ -9751, 10, -4 },
{ -38583, 10, -4 },
{ 249, 10, -4 },
{ -4662, 10, -4 },
{ -41482, 10, -4 },
{ -59567, 10, -4 },
{ -56482, 10, -4 },
{ -43071, 10, -4 },
{ 25249, 10, -4 },
{ 25249, 10, -4 },
{ -41314, 10, -4 },
{ 13048, 10, -4 },
{ -39887, 10, -4 },
{ -30426, 10, -4 },
{ -23326, 10, -4 },
{ -40248, 10, -4 },
{ -4284, 10, -3 },
{ -35574, 10, -4 },
{ -19751, 10, -4 },
{ -3294, 10, -3 },
{ -2613, 10, -3 },
{ -9751, 10, -4 },
{ -45233, 10, -4 },
{ -4751, 10, -4 },
{ -47821, 10, -4 },
{ 5249, 10, -4 },
{ 5249, 10, -4 },
{ 10249, 10, -4 },
{ 5249, 10, -4 },
{ -4751, 10, -4 },
{ -9728, 10, -4 },
{ -56482, 10, -4 },
{ -19751, 10, -4 },
{ 10249, 10, -4 },
{ 5249, 10, -4 },
{ -56978, 10, -4 },
{ -24932, 10, -4 },
{ -19887, 10, -4 },
{ -24751, 10, -4 },
{ 13909, 10, -4 },
{ 8669, 10, -4 },
{ -34411, 10, -4 },
{ 10249, 10, -4 },
{ -51482, 10, -4 },
{ -6405, 10, -3 },
{ -34411, 10, -4 },
{ -24887, 10, -4 },
{ 20249, 10, -4 },
{ -2575, 10, -3 },
{ 5338, 10, -4 },
{ -34887, 10, -4 },
{ 12949, 10, -4 },
{ 35249, 10, -4 },
{ 22372, 10, -4 },
{ -51163, 10, -4 },
{ 29982, 10, -4 },
{ 39405, 10, -4 },
{ 47016, 10, -4 },
{ 56439, 10, -4 },
{ 6405, 10, -3 },
{ -38632, 10, -4 },
{ -4635, 10, -3 },
{ -48475, 10, -4 },
{ -33373, 10, -4 },
{ -25808, 10, -4 },
{ -19084, 10, -4 },
{ -38941, 10, -4 },
{ -34498, 10, -4 },
{ -26939, 10, -4 },
{ -31729, 10, -4 },
{ -23467, 10, -4 },
{ -20531, 10, -4 },
{ -14001, 10, -4 },
{ -5141, 10, -3 },
{ -45774, 10, -4 },
{ -10577, 10, -4 },
{ -3675, 10, -4 },
{ -12112, 10, -4 },
{ -47012, 10, -4 },
{ 1261, 10, -3 },
{ 14998, 10, -4 },
{ 14998, 10, -4 },
{ -12797, 10, -4 },
{ -61851, 10, -4 },
{ -59582, 10, -4 },
{ -15501, 10, -4 },
{ 16449, 10, -4 },
{ -74, 10, -3 },
{ -29645, 10, -4 },
{ -29707, 10, -4 },
{ -18763, 10, -4 },
{ -24751, 10, -4 },
{ 17009, 10, -4 },
{ 19278, 10, -4 },
{ 10809, 10, -4 },
{ 14495, 10, -4 },
{ 10789, 10, -4 },
{ 2843, 10, -4 },
{ -41772, 10, -4 },
{ 7149, 10, -4 },
{ -34808, 10, -4 },
{ -2851, 10, -4 },
{ -68434, 10, -4 },
{ -68434, 10, -4 },
{ -59666, 10, -4 },
{ -34411, 10, -4 },
{ -21787, 10, -4 },
{ -2265, 10, -3 },
{ -20381, 10, -4 },
{ -2885, 10, -3 },
{ -43071, 10, -4 },
{ 11825, 10, -4 },
{ 35249, 10, -4 },
{ 41449, 10, -4 },
{ 35249, 10, -4 },
{ 23495, 10, -4 },
{ -50086, 10, -4 },
{ -57268, 10, -4 },
{ -52239, 10, -4 },
{ 28859, 10, -4 },
{ 40529, 10, -4 },
{ 50074, 10, -4 },
{ 42236, 10, -4 },
{ 5338, 10, -3 },
{ 61219, 10, -4 },
{ 68071, 10, -4 },
{ 68768, 10, -4 },
{ 60028, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down
},
aid1 {
19,
20,
22,
26,
29,
30,
34,
35,
37,
46,
50
},
aid2 {
2,
3,
68,
77,
6,
84,
7,
8,
90,
103,
12
}
}
}
}
}
},
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 { 183, 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 4
},
{
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 13
},
{
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 '00000371F07C3E000000000000000000000000000000000000002448
90000000000000000000001A00000800000E14A08002020800000600880220D208000000002000
0008080100004819141600210002500005E0000FA183C8ECECCF00000000000000000000000000
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 "[(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-aceto
xy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxo-ethyli
dene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,
7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate"
},
{
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)-octa-2,4-dienoic acid
[(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,21-trihyd
roxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-
tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8
-en-12-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 "[(1S,3S,5Z,7R,8E,11S
,12S,13E,15S,17R,21R,23R,25S<
/I>)-25-acetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(
2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxa
tetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl]
(2E,4E)-octa-2,4-dienoate"
},
{
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 "[(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acety
loxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethyl
idene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13
,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate"
},
{
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 "[(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acety
loxy-5,13-bis(2-methoxy-2-oxidanylidene-ethylidene)-10,10,26,26-tetramethyl-1,
11,21-tris(oxidanyl)-17-[(1R)-1-oxidanylethyl]-19-oxidanylidene-18,27,28,29-te
traoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl]
(2E,4E)-octa-2,4-dienoate"
},
{
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)-octa-2,4-dienoic acid
[(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetoxy-1,11,21-trihydro
xy-17-[(1R)-1-hydroxyethyl]-19-keto-5,13-bis(2-keto-2-methoxy-ethylidene)-10,1
0,26,26-tetramethyl-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-
8-en-12-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/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-
41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7
)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34
/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15
-14+,17-16+,30-20+,31-22+/t28-,32-,33+,34+,35-,36+,37-,38+,43+,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 "MJQUEDHRCUIRLF-TVIXENOKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "904.44565070"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C47H68O17"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "905.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCC=CC=CC(=O)OC1C(=CC(=O)OC)CC2CC(OC(=O)CC(CC3CC(C(C(O3)(
CC4CC(=CC(=O)OC)CC(O4)C=CC(C1(O2)O)(C)C)O)(C)C)OC(=O)C)O)C(C)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=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)/C[C@H]2C[C@@H](OC(=
O)C[C@@H](C[C@@H]3C[C@@H](C([C@@](O3)(C[C@@H]4C/C(=C/C(=O)OC)/C[C@@H](O4)/C=C/
C([C@@]1(O2)O)(C)C)O)(C)C)OC(=O)C)O)[C@@H](C)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 { 24, 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 "904.44565070"
}
},
count {
heavy-atom 64,
atom-chiral 11,
atom-chiral-def 11,
atom-chiral-undef 0,
bond-chiral 5,
bond-chiral-def 5,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}