PC-Compounds ::= {
{
id {
id cid 12560
},
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,
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25,
26,
27,
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29,
30,
31,
32,
33,
34,
35,
36,
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41,
42,
43,
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45,
46,
47,
48,
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50,
51,
52,
53,
54,
55,
56,
57,
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59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
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70,
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73,
74,
75,
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77,
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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
},
element {
o,
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,
h,
h,
h,
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h,
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h,
h,
h,
h,
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h,
h,
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h,
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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,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
31,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
37,
37,
38,
38,
40,
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
},
aid2 {
15,
22,
18,
23,
17,
79,
22,
37,
23,
34,
38,
39,
24,
51,
26,
103,
30,
104,
32,
105,
35,
106,
36,
39,
28,
48,
49,
16,
17,
52,
18,
25,
53,
19,
29,
20,
54,
21,
55,
56,
39,
40,
57,
36,
41,
58,
26,
59,
27,
60,
27,
30,
42,
61,
62,
63,
28,
64,
65,
66,
33,
67,
68,
69,
70,
34,
71,
35,
36,
43,
72,
35,
38,
44,
37,
73,
74,
46,
75,
76,
47,
77,
45,
78,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
50,
95,
96,
97,
98,
99,
100,
101,
102,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118
},
order {
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,
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,
single
}
},
stereo {
tetrahedral {
center 15,
above 1,
top 17,
bottom 16,
below 52,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 15,
top 25,
bottom 18,
below 53,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 15,
bottom 19,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 2,
top 16,
bottom 20,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 18,
top 40,
bottom 39,
below 57,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 19,
top 41,
bottom 36,
below 58,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 1,
top 26,
bottom 4,
below 59,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 2,
top 27,
bottom 5,
below 60,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 7,
top 30,
bottom 27,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 8,
top 22,
bottom 28,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 14,
top 33,
bottom 26,
below 67,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 9,
top 34,
bottom 24,
below 71,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 35,
top 43,
bottom 36,
below 72,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 10,
top 35,
bottom 38,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 5,
top 46,
bottom 30,
below 75,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 11,
top 32,
bottom 31,
below 76,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 4,
top 33,
bottom 47,
below 77,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 6,
top 32,
bottom 45,
below 78,
parity clockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
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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
},
conformers {
{
x {
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{ 71962, 10, -4 },
{ 36322, 10, -4 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 94282, 10, -4 },
{ 54641, 10, -4 },
{ 106603, 10, -4 },
{ 8321, 10, -3 },
{ 7839, 10, -3 },
{ 45981, 10, -4 },
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{ 3732, 10, -3 },
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{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
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{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
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{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
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{ 71962, 10, -4 },
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{ 84282, 10, -4 },
{ 63301, 10, -4 },
{ 74886, 10, -4 },
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{ 106603, 10, -4 },
{ 2, 10, 0 },
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{ 89282, 10, -4 },
{ 6001, 10, -3 },
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{ 77331, 10, -4 },
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{ 39875, 10, -4 },
{ 85991, 10, -4 },
{ 60841, 10, -4 },
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{ 43294, 10, -4 },
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{ 231, 10, -2 },
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{ 169, 10, -2 },
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{ 49081, 10, -4 },
{ 103503, 10, -4 },
{ 111972, 10, -4 },
{ 109703, 10, -4 },
{ 83913, 10, -4 },
{ 86182, 10, -4 },
{ 94651, 10, -4 }
},
y {
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{ 8117, 10, -4 },
{ -9472, 10, -4 },
{ -9472, 10, -4 },
{ 20528, 10, -4 },
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{ 20528, 10, -4 },
{ -39472, 10, -4 },
{ 528, 10, -4 },
{ 5528, 10, -4 },
{ 5528, 10, -4 },
{ 528, 10, -4 },
{ 15528, 10, -4 },
{ 5528, 10, -4 },
{ 20528, 10, -4 },
{ -14472, 10, -4 },
{ -14472, 10, -4 },
{ -29472, 10, -4 },
{ 15528, 10, -4 },
{ -24472, 10, -4 },
{ -24472, 10, -4 },
{ -29472, 10, -4 },
{ -1543, 10, -4 },
{ -24472, 10, -4 },
{ 35528, 10, -4 },
{ 35528, 10, -4 },
{ -24472, 10, -4 },
{ -14472, 10, -4 },
{ 30528, 10, -4 },
{ 30528, 10, -4 },
{ -14472, 10, -4 },
{ 30528, 10, -4 },
{ 15528, 10, -4 },
{ 528, 10, -4 },
{ 10528, 10, -4 },
{ -38132, 10, -4 },
{ 45528, 10, -4 },
{ 4372, 10, -3 },
{ 35528, 10, -4 },
{ -9472, 10, -4 },
{ -9472, 10, -4 },
{ -44472, 10, -4 },
{ -44472, 10, -4 },
{ 30528, 10, -4 },
{ -46792, 10, -4 },
{ -2572, 10, -4 },
{ 8628, 10, -4 },
{ -2572, 10, -4 },
{ 21354, 10, -4 },
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{ 8628, 10, -4 },
{ 20528, 10, -4 },
{ -8272, 10, -4 },
{ -17572, 10, -4 },
{ 15528, 10, -4 },
{ 21728, 10, -4 },
{ 15528, 10, -4 },
{ -30672, 10, -4 },
{ -23395, 10, -4 },
{ -30298, 10, -4 },
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{ 2841, 10, -4 },
{ -5927, 10, -4 },
{ -5927, 10, -4 },
{ -30672, 10, -4 },
{ 38628, 10, -4 },
{ -23395, 10, -4 },
{ -30298, 10, -4 },
{ -8272, 10, -4 },
{ 25779, 10, -4 },
{ -8272, 10, -4 },
{ 27428, 10, -4 },
{ 14105, 10, -4 },
{ -4841, 10, -4 },
{ -2572, 10, -4 },
{ 5898, 10, -4 },
{ 10528, 10, -4 },
{ 4328, 10, -4 },
{ 10528, 10, -4 },
{ -35032, 10, -4 },
{ -43501, 10, -4 },
{ -41232, 10, -4 },
{ 45528, 10, -4 },
{ 51728, 10, -4 },
{ 45528, 10, -4 },
{ 47276, 10, -4 },
{ 48799, 10, -4 },
{ 40164, 10, -4 },
{ 40278, 10, -4 },
{ 40278, 10, -4 },
{ -14841, 10, -4 },
{ -6372, 10, -4 },
{ -4102, 10, -4 },
{ -4102, 10, -4 },
{ -6372, 10, -4 },
{ -14841, 10, -4 },
{ -26372, 10, -4 },
{ -26372, 10, -4 },
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{ -47572, 10, -4 },
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{ -47572, 10, -4 },
{ -39102, 10, -4 },
{ 25159, 10, -4 },
{ 27428, 10, -4 },
{ 35898, 10, -4 },
{ -43692, 10, -4 },
{ -52162, 10, -4 },
{ -49892, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
15,
16,
17,
18,
20,
21,
22,
23,
24,
26,
28,
30,
31,
32,
34,
35,
37,
38
},
aid2 {
1,
25,
3,
2,
40,
41,
1,
2,
7,
8,
14,
9,
43,
10,
46,
11,
47,
45
}
}
}
}
}
},
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 { 118, 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 14
},
{
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 7
},
{
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 '00000371F07E3C000000000000000000000000000000000000002448
00000000000000000000001E00000800000D7CF180070208030006000800809008000000000000
00000001080000131016008000264000072000170001CAECFCCE00000000000000000000000000
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 "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(di
methylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-7,12,13-trih
ydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]
oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-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 "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[[(2S,3R,4S,6R)-4-(d
imethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-14-ethyl-7,12,13-trihydroxy-4-[
[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl]oxy]-3,5,7,9,11,13-he
xamethyl-oxacyclotetradecane-2,10-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 "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S<
/I>,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12
,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methox
y-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-
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 "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(di
methylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2
R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexame
thyl-oxacyclotetradecane-2,10-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 "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(di
methylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-14-ethyl-4-[(2R,4R,5S,6S)-4-met
hoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7,12,13-tr
is(oxidanyl)-1-oxacyclotetradecane-2,10-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 "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(di
methylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-7,12,13-trih
ydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]
oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-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/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(
2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25
)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-1
3H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m
1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ULGZDMOVFRHVEP-RWJQBGPGSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 27, 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 "733.46124119"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C37H67NO13"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "733.9"
},
{
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(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)
OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(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 "CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H
]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@
H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(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 { 194, 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 "733.46124119"
}
},
count {
heavy-atom 51,
atom-chiral 18,
atom-chiral-def 18,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}