PC-Compounds ::= {
{
id {
id cid 6918267
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
24,
24,
24,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53
},
aid2 {
15,
19,
14,
23,
17,
27,
19,
32,
27,
34,
25,
95,
38,
40,
30,
51,
33,
107,
35,
53,
38,
39,
24,
41,
45,
15,
18,
22,
16,
54,
17,
26,
55,
20,
56,
21,
57,
58,
25,
59,
36,
38,
60,
23,
37,
61,
62,
63,
29,
25,
28,
64,
65,
66,
67,
68,
31,
69,
32,
70,
71,
39,
42,
72,
31,
33,
43,
73,
74,
44,
75,
34,
76,
46,
77,
39,
40,
48,
78,
79,
80,
81,
82,
83,
47,
84,
49,
50,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
96,
97,
98,
99,
100,
101,
52,
102,
103,
104,
105,
106,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122
},
order {
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,
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,
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
}
},
stereo {
tetrahedral {
center 14,
above 2,
top 15,
bottom 18,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 14,
bottom 16,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 15,
top 26,
bottom 17,
below 55,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 16,
bottom 20,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 1,
top 25,
bottom 4,
below 59,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 17,
top 36,
bottom 38,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 13,
top 28,
bottom 25,
below 64,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 6,
top 19,
bottom 24,
below 65,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 3,
top 31,
bottom 5,
below 69,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 23,
top 39,
bottom 42,
below 72,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 8,
top 33,
bottom 31,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 4,
top 28,
bottom 44,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 9,
top 34,
bottom 30,
below 76,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 5,
top 46,
bottom 33,
below 77,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 10,
top 39,
bottom 40,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 7,
top 35,
bottom 47,
below 84,
parity clockwise,
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,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122
},
conformers {
{
x {
{ 55517, 10, -4 },
{ 44294, 10, -4 },
{ 80176, 10, -4 },
{ 38197, 10, -4 },
{ 88837, 10, -4 },
{ 55517, 10, -4 },
{ 60694, 10, -4 },
{ 116157, 10, -4 },
{ 114818, 10, -4 },
{ 39786, 10, -4 },
{ 74836, 10, -4 },
{ 25873, 10, -4 },
{ 38197, 10, -4 },
{ 45858, 10, -4 },
{ 55517, 10, -4 },
{ 65176, 10, -4 },
{ 70176, 10, -4 },
{ 36948, 10, -4 },
{ 46857, 10, -4 },
{ 65176, 10, -4 },
{ 29877, 10, -4 },
{ 47422, 10, -4 },
{ 34417, 10, -4 },
{ 38197, 10, -4 },
{ 46857, 10, -4 },
{ 71264, 10, -4 },
{ 88837, 10, -4 },
{ 29536, 10, -4 },
{ 31829, 10, -4 },
{ 106157, 10, -4 },
{ 97497, 10, -4 },
{ 29536, 10, -4 },
{ 106157, 10, -4 },
{ 97497, 10, -4 },
{ 42374, 10, -4 },
{ 55262, 10, -4 },
{ 2, 10, 0 },
{ 67765, 10, -4 },
{ 33714, 10, -4 },
{ 51034, 10, -4 },
{ 29536, 10, -4 },
{ 2195, 10, -3 },
{ 111157, 10, -4 },
{ 20876, 10, -4 },
{ 46857, 10, -4 },
{ 97497, 10, -4 },
{ 49729, 10, -4 },
{ 49445, 10, -4 },
{ 29536, 10, -4 },
{ 20876, 10, -4 },
{ 121157, 10, -4 },
{ 4049, 10, -3 },
{ 30127, 10, -4 },
{ 50598, 10, -4 },
{ 63184, 10, -4 },
{ 73276, 10, -4 },
{ 3213, 10, -3 },
{ 40325, 10, -4 },
{ 52226, 10, -4 },
{ 62434, 10, -4 },
{ 41299, 10, -4 },
{ 48392, 10, -4 },
{ 53546, 10, -4 },
{ 32827, 10, -4 },
{ 46857, 10, -4 },
{ 66345, 10, -4 },
{ 75038, 10, -4 },
{ 76183, 10, -4 },
{ 83467, 10, -4 },
{ 23431, 10, -4 },
{ 27416, 10, -4 },
{ 27498, 10, -4 },
{ 93512, 10, -4 },
{ 101482, 10, -4 },
{ 29536, 10, -4 },
{ 106157, 10, -4 },
{ 92128, 10, -4 },
{ 54453, 10, -4 },
{ 49115, 10, -4 },
{ 56071, 10, -4 },
{ 1903, 10, -3 },
{ 13876, 10, -4 },
{ 2097, 10, -3 },
{ 55696, 10, -4 },
{ 29536, 10, -4 },
{ 20987, 10, -4 },
{ 15825, 10, -4 },
{ 22912, 10, -4 },
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{ 114257, 10, -4 },
{ 116527, 10, -4 },
{ 23976, 10, -4 },
{ 15507, 10, -4 },
{ 17776, 10, -4 },
{ 60887, 10, -4 },
{ 43757, 10, -4 },
{ 52226, 10, -4 },
{ 49957, 10, -4 },
{ 103697, 10, -4 },
{ 97497, 10, -4 },
{ 91297, 10, -4 },
{ 51071, 10, -4 },
{ 55923, 10, -4 },
{ 53829, 10, -4 },
{ 53829, 10, -4 },
{ 45061, 10, -4 },
{ 114818, 10, -4 },
{ 23336, 10, -4 },
{ 29536, 10, -4 },
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{ 15507, 10, -4 },
{ 17776, 10, -4 },
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{ 115788, 10, -4 },
{ 38118, 10, -4 },
{ 34762, 10, -4 },
{ 42863, 10, -4 },
{ 31731, 10, -4 },
{ 24138, 10, -4 },
{ 28522, 10, -4 }
},
y {
{ -8149, 10, -4 },
{ 14316, 10, -4 },
{ 13099, 10, -4 },
{ -8149, 10, -4 },
{ 28099, 10, -4 },
{ -28149, 10, -4 },
{ 3849, 10, -3 },
{ 18099, 10, -4 },
{ 33099, 10, -4 },
{ 50561, 10, -4 },
{ 3849, 10, -3 },
{ 42108, 10, -4 },
{ -38149, 10, -4 },
{ 4439, 10, -4 },
{ 1851, 10, -4 },
{ 4439, 10, -4 },
{ 13099, 10, -4 },
{ -101, 10, -4 },
{ -13149, 10, -4 },
{ 2176, 10, -3 },
{ 697, 10, -3 },
{ -5438, 10, -4 },
{ 1588, 10, -3 },
{ -28149, 10, -4 },
{ -23149, 10, -4 },
{ -3494, 10, -4 },
{ 18099, 10, -4 },
{ -23149, 10, -4 },
{ 2554, 10, -3 },
{ 18099, 10, -4 },
{ 13099, 10, -4 },
{ -13149, 10, -4 },
{ 28099, 10, -4 },
{ 33099, 10, -4 },
{ 40902, 10, -4 },
{ 20454, 10, -4 },
{ 5406, 10, -4 },
{ 31419, 10, -4 },
{ 35902, 10, -4 },
{ 35902, 10, -4 },
{ -43149, 10, -4 },
{ 23987, 10, -4 },
{ 9439, 10, -4 },
{ -8149, 10, -4 },
{ -43149, 10, -4 },
{ 43099, 10, -4 },
{ 25987, 10, -4 },
{ 47973, 10, -4 },
{ -53149, 10, -4 },
{ -38149, 10, -4 },
{ 2676, 10, -3 },
{ 2216, 10, -3 },
{ 53149, 10, -4 },
{ -1923, 10, -4 },
{ -1432, 10, -4 },
{ 773, 10, -3 },
{ -4003, 10, -4 },
{ -5301, 10, -4 },
{ -16249, 10, -4 },
{ 16199, 10, -4 },
{ -6408, 10, -4 },
{ -11562, 10, -4 },
{ -4468, 10, -4 },
{ -31249, 10, -4 },
{ -29349, 10, -4 },
{ -7269, 10, -4 },
{ -8413, 10, -4 },
{ 28, 10, -3 },
{ 21199, 10, -4 },
{ -22072, 10, -4 },
{ -28975, 10, -4 },
{ 29976, 10, -4 },
{ 835, 10, -3 },
{ 835, 10, -3 },
{ -6949, 10, -4 },
{ 34299, 10, -4 },
{ 36199, 10, -4 },
{ 26601, 10, -4 },
{ 19645, 10, -4 },
{ 14307, 10, -4 },
{ 1153, 10, -3 },
{ 4436, 10, -4 },
{ -718, 10, -4 },
{ 31814, 10, -4 },
{ -36949, 10, -4 },
{ 30112, 10, -4 },
{ 23025, 10, -4 },
{ 17862, 10, -4 },
{ 6339, 10, -4 },
{ 407, 10, -3 },
{ 12539, 10, -4 },
{ -278, 10, -3 },
{ -5049, 10, -4 },
{ -13518, 10, -4 },
{ -25049, 10, -4 },
{ -48518, 10, -4 },
{ -46249, 10, -4 },
{ -3778, 10, -3 },
{ 43099, 10, -4 },
{ 49299, 10, -4 },
{ 43099, 10, -4 },
{ 19934, 10, -4 },
{ 26258, 10, -4 },
{ 43589, 10, -4 },
{ 52357, 10, -4 },
{ 52357, 10, -4 },
{ 39299, 10, -4 },
{ -53149, 10, -4 },
{ -59349, 10, -4 },
{ -53149, 10, -4 },
{ -3278, 10, -3 },
{ -35049, 10, -4 },
{ -43518, 10, -4 },
{ 2366, 10, -3 },
{ 32129, 10, -4 },
{ 2986, 10, -3 },
{ 27888, 10, -4 },
{ 19788, 10, -4 },
{ 16432, 10, -4 },
{ 59138, 10, -4 },
{ 54754, 10, -4 },
{ 4716, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
14,
15,
16,
17,
19,
20,
24,
25,
27,
29,
30,
32,
33,
34,
35,
40
},
aid2 {
22,
1,
26,
3,
1,
36,
13,
6,
3,
42,
8,
44,
9,
46,
10,
47
}
}
}
}
}
},
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 { 133, 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 13
},
{
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 2
},
{
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 9
},
{
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 '00000371F07E3C000000000000000000000000000001000000002448
00000000000000000000001E00000800000D7CF18007020803000600880280D008020008002020
0000080148000813101600800426400007E0009F0003C8ECFCCE00000000000000000000000000
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 "(2S,4R,5R,8R,9S,10S,11R,12R)-5-ethyl-11-[(2S,3R,4S,6R)-3-h
ydroxy-4-[isopropyl(methyl)amino]-6-methyl-tetrahydropyran-2-yl]oxy-9-[(2R,4R,
5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-4-methoxy-2,4
,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-dione"
},
{
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 "(2S,4R,5R,8R,9S,10S,11R,12R)-5-ethyl-9-[[(2R,4R,5S,6S)-5-h
ydroxy-4-methoxy-4,6-dimethyl-2-oxanyl]oxy]-11-[[(2S,3R,4S,6R)-3-hydroxy-6-met
hyl-4-[methyl(propan-2-yl)amino]-2-oxanyl]oxy]-4-methoxy-2,4,8,10,12,14-hexame
thyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-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 "(2S,4R,5R,8R,9S,10S<
/I>,11R,12R)-5-ethyl-9-[(2R,4R,5S,6S
)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S
,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-4
-methoxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene
-3,7-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 "(2S,4R,5R,8R,9S,10S,11R,12R)-5-ethyl-9-[(2R,4R,5S,6S)-5-hy
droxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl
-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-4-methoxy-2,4,8,10,12,14-hexamethyl
-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-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 "(2S,4R,5R,8R,9S,10S,11R,12R)-5-ethyl-4-methoxy-9-[(2R,4R,5
S,6S)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-2,4,8,10,12,14-hexamethy
l-11-[(2S,3R,4S,6R)-6-methyl-4-[methyl(propan-2-yl)amino]-3-oxidanyl-oxan-2-yl
]oxy-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-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 "(2S,4R,5R,8R,9S,10S,11R,12R)-5-ethyl-11-[(2S,3R,4S,6R)-3-h
ydroxy-4-[isopropyl(methyl)amino]-6-methyl-tetrahydropyran-2-yl]oxy-9-[(2R,4R,
5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-4-methoxy-2,4
,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-ene-3,7-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C40H69NO12/c1-16-28-40(12,47-15)33(43)23(6)31-21(
4)18-39(11,53-31)35(52-37-30(42)27(17-22(5)48-37)41(13)20(2)3)24(7)32(25(8)36(
45)50-28)51-29-19-38(10,46-14)34(44)26(9)49-29/h20,22-30,32,34-35,37,42,44H,16
-19H2,1-15H3/t22-,23+,24+,25-,26+,27+,28-,29+,30-,32+,34+,35-,37+,38-,39-,40-/
m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BELMMAAWNYFCGF-PZXAHSFZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 41, 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 "755.48197664"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C40H69NO12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "756.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1C(C(=O)C(C2=C(CC(O2)(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)
O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C(C)C)O)C)C)C)(C)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC[C@@H]1[C@@](C(=O)[C@H](C2=C(C[C@@](O2)([C@@H]([C@H]([C@
@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@H]4[C@@H]([C
@H](C[C@H](O4)C)N(C)C(C)C)O)C)C)C)(C)OC"
},
{
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 { 152, 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 "755.48197664"
}
},
count {
heavy-atom 53,
atom-chiral 16,
atom-chiral-def 16,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}