PC-Compounds ::= {
{
id {
id cid 59253447
},
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
},
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,
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
},
isotope {
{
aid 97,
value 2
},
{
aid 98,
value 2
},
{
aid 99,
value 2
}
}
},
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,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
36,
36,
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,
52,
52,
52
},
aid2 {
15,
22,
18,
25,
17,
46,
22,
37,
25,
36,
38,
39,
26,
52,
27,
106,
30,
107,
32,
108,
34,
109,
35,
39,
28,
49,
50,
16,
17,
53,
18,
23,
54,
19,
24,
20,
55,
21,
56,
57,
39,
40,
58,
35,
41,
59,
27,
60,
61,
62,
63,
64,
65,
66,
29,
67,
29,
30,
42,
28,
68,
33,
69,
70,
71,
36,
72,
34,
35,
43,
73,
34,
38,
44,
37,
74,
75,
76,
47,
77,
48,
78,
45,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
51,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121
},
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,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 1,
top 17,
bottom 16,
below 53,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 15,
top 23,
bottom 18,
below 54,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 15,
bottom 19,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 2,
top 16,
bottom 20,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 18,
top 40,
bottom 39,
below 58,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 19,
top 41,
bottom 35,
below 59,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 1,
top 27,
bottom 4,
below 60,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 2,
top 5,
bottom 29,
below 67,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 7,
top 29,
bottom 30,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 8,
top 22,
bottom 28,
below 68,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 14,
top 33,
bottom 27,
below 69,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 9,
top 26,
bottom 36,
below 72,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 34,
top 43,
bottom 35,
below 73,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 10,
top 34,
bottom 38,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 11,
top 32,
bottom 31,
below 76,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 5,
top 30,
bottom 47,
below 77,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 4,
top 33,
bottom 48,
below 78,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 6,
top 32,
bottom 45,
below 79,
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
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 73925, 10, -4 },
{ 76972, 10, -4 },
{ 3732, 10, -3 },
{ 90201, 10, -4 },
{ 4438, 10, -3 },
{ 104701, 10, -4 },
{ 54641, 10, -4 },
{ 113317, 10, -4 },
{ 49564, 10, -4 },
{ 25097, 10, -4 },
{ 58213, 10, -4 },
{ 60656, 10, -4 },
{ 3732, 10, -3 },
{ 64489, 10, -4 },
{ 70917, 10, -4 },
{ 67909, 10, -4 },
{ 67497, 10, -4 },
{ 61482, 10, -4 },
{ 57649, 10, -4 },
{ 51634, 10, -4 },
{ 45981, 10, -4 },
{ 80765, 10, -4 },
{ 76972, 10, -4 },
{ 83773, 10, -4 },
{ 97041, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 87193, 10, -4 },
{ 103469, 10, -4 },
{ 38365, 10, -4 },
{ 41373, 10, -4 },
{ 2866, 10, -3 },
{ 34945, 10, -4 },
{ 48213, 10, -4 },
{ 100049, 10, -4 },
{ 2866, 10, -3 },
{ 37952, 10, -4 },
{ 54229, 10, -4 },
{ 61069, 10, -4 },
{ 45206, 10, -4 },
{ 95304, 10, -4 },
{ 34432, 10, -4 },
{ 50436, 10, -4 },
{ 28104, 10, -4 },
{ 77844, 10, -4 },
{ 106477, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 24684, 10, -4 },
{ 114098, 10, -4 },
{ 60504, 10, -4 },
{ 74902, 10, -4 },
{ 65376, 10, -4 },
{ 59362, 10, -4 },
{ 66852, 10, -4 },
{ 51823, 10, -4 },
{ 53754, 10, -4 },
{ 45981, 10, -4 },
{ 79688, 10, -4 },
{ 86871, 10, -4 },
{ 81842, 10, -4 },
{ 79593, 10, -4 },
{ 82592, 10, -4 },
{ 74352, 10, -4 },
{ 79787, 10, -4 },
{ 45981, 10, -4 },
{ 31951, 10, -4 },
{ 81087, 10, -4 },
{ 87193, 10, -4 },
{ 107454, 10, -4 },
{ 32165, 10, -4 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 3096, 10, -3 },
{ 97928, 10, -4 },
{ 2866, 10, -3 },
{ 35832, 10, -4 },
{ 55243, 10, -4 },
{ 6319, 10, -3 },
{ 66895, 10, -4 },
{ 40456, 10, -4 },
{ 4122, 10, -3 },
{ 49955, 10, -4 },
{ 89199, 10, -4 },
{ 94228, 10, -4 },
{ 10141, 10, -3 },
{ 28606, 10, -4 },
{ 32311, 10, -4 },
{ 40258, 10, -4 },
{ 47816, 10, -4 },
{ 56055, 10, -4 },
{ 53056, 10, -4 },
{ 21999, 10, -4 },
{ 28104, 10, -4 },
{ 78384, 10, -4 },
{ 8402, 10, -3 },
{ 71668, 10, -4 },
{ 111226, 10, -4 },
{ 110462, 10, -4 },
{ 101727, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 54641, 10, -4 },
{ 117302, 10, -4 },
{ 49024, 10, -4 },
{ 22976, 10, -4 },
{ 2556, 10, -3 },
{ 23291, 10, -4 },
{ 3176, 10, -3 },
{ 42881, 10, -4 },
{ 5135, 10, -3 },
{ 49081, 10, -4 },
{ 3051, 10, -3 },
{ 22564, 10, -4 },
{ 18858, 10, -4 },
{ 116219, 10, -4 },
{ 119924, 10, -4 },
{ 111978, 10, -4 }
},
y {
{ 85, 10, -4 },
{ 23067, 10, -4 },
{ -15274, 10, -4 },
{ 85, 10, -4 },
{ 28991, 10, -4 },
{ 28276, 10, -4 },
{ 3769, 10, -4 },
{ -19915, 10, -4 },
{ 16121, 10, -4 },
{ 16954, 10, -4 },
{ 5295, 10, -4 },
{ -7575, 10, -4 },
{ 342, 10, -2 },
{ -29915, 10, -4 },
{ -1651, 10, -4 },
{ 6009, 10, -4 },
{ -11048, 10, -4 },
{ 15406, 10, -4 },
{ -18708, 10, -4 },
{ 17143, 10, -4 },
{ -16972, 10, -4 },
{ -4915, 10, -4 },
{ 4273, 10, -4 },
{ -6822, 10, -4 },
{ 2133, 10, -3 },
{ 10197, 10, -4 },
{ -14915, 10, -4 },
{ -19915, 10, -4 },
{ 11933, 10, -4 },
{ 17857, 10, -4 },
{ -5838, 10, -4 },
{ 11219, 10, -4 },
{ -14915, 10, -4 },
{ 3558, 10, -4 },
{ -7575, 10, -4 },
{ 27254, 10, -4 },
{ -4915, 10, -4 },
{ 20616, 10, -4 },
{ 2654, 10, -3 },
{ 7746, 10, -4 },
{ -24632, 10, -4 },
{ 349, 10, -4 },
{ -16644, 10, -4 },
{ 6993, 10, -4 },
{ 22352, 10, -4 },
{ -25236, 10, -4 },
{ 34915, 10, -4 },
{ 85, 10, -4 },
{ -34915, 10, -4 },
{ -34915, 10, -4 },
{ 31749, 10, -4 },
{ 7189, 10, -4 },
{ -6401, 10, -4 },
{ 10759, 10, -4 },
{ 21232, 10, -4 },
{ -24534, 10, -4 },
{ -21808, 10, -4 },
{ 15022, 10, -4 },
{ -22798, 10, -4 },
{ 1285, 10, -4 },
{ -1833, 10, -4 },
{ 3196, 10, -4 },
{ 10379, 10, -4 },
{ -12441, 10, -4 },
{ -4202, 10, -4 },
{ -1203, 10, -4 },
{ 16581, 10, -4 },
{ -21115, 10, -4 },
{ -23015, 10, -4 },
{ 10857, 10, -4 },
{ 5733, 10, -4 },
{ 22607, 10, -4 },
{ -5838, 10, -4 },
{ -13838, 10, -4 },
{ -20741, 10, -4 },
{ -1191, 10, -4 },
{ 3308, 10, -3 },
{ 1285, 10, -4 },
{ 26442, 10, -4 },
{ 5625, 10, -4 },
{ 192, 10, -3 },
{ 9866, 10, -4 },
{ -20647, 10, -4 },
{ -29382, 10, -4 },
{ -28618, 10, -4 },
{ 1425, 10, -4 },
{ -5757, 10, -4 },
{ -728, 10, -4 },
{ -14524, 10, -4 },
{ -22471, 10, -4 },
{ -18765, 10, -4 },
{ 1373, 10, -4 },
{ 4372, 10, -4 },
{ 12612, 10, -4 },
{ 21276, 10, -4 },
{ 16152, 10, -4 },
{ -31413, 10, -4 },
{ -24696, 10, -4 },
{ -25777, 10, -4 },
{ 30929, 10, -4 },
{ 39664, 10, -4 },
{ 389, 10, -2 },
{ 5455, 10, -4 },
{ 3185, 10, -4 },
{ -5284, 10, -4 },
{ -26115, 10, -4 },
{ 2087, 10, -3 },
{ 23131, 10, -4 },
{ 11121, 10, -4 },
{ -29545, 10, -4 },
{ -38015, 10, -4 },
{ -40284, 10, -4 },
{ -40284, 10, -4 },
{ -38015, 10, -4 },
{ -29545, 10, -4 },
{ 3387, 10, -3 },
{ 37575, 10, -4 },
{ 29629, 10, -4 },
{ 1363, 10, -4 },
{ 931, 10, -3 },
{ 13015, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
15,
16,
17,
18,
20,
21,
22,
25,
26,
27,
28,
30,
31,
32,
34,
36,
37,
38
},
aid2 {
1,
23,
3,
2,
40,
41,
1,
2,
7,
8,
14,
9,
43,
10,
11,
47,
48,
45
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 119, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 14
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 8
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07E3C000000000000000000000000000000000000002448
00000000000000000000001E00000800000D7CF180070208030006000800809008000000000000
00000001080000131016008000264000072000170001CAECFCCE00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
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-12,13-dihydr
oxy-4-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy
-3,5,7,9,11,13-hexamethyl-7-(trideuteriomethoxy)-oxacyclotetradecane-2,10-dione"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
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-12,13-dihydroxy-4-[[(2
S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl]oxy]-3,5,7,9,11,13-hexam
ethyl-7-(trideuteriomethoxy)-oxacyclotetradecane-2,10-dione"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
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-12,1
3-dihydroxy-4-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4
,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7-(trideuteriomethoxy)-oxacy
clotetradecane-2,10-dione"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
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-12,13-dihydroxy-4-[(2S,4
S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethy
l-7-(trideuteriomethoxy)-oxacyclotetradecane-2,10-dione"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
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-[(2S,4S,5R,6R)-4-met
hoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-12,13-bis(
oxidanyl)-7-(trideuteriomethoxy)-1-oxacyclotetradecane-2,10-dione"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
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-12,13-dihydr
oxy-4-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy
-3,5,7,9,11,13-hexamethyl-7-(trideuteriomethoxy)-oxacyclotetradecane-2,10-quin
one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(
2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50
-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-1
4H3/t19-,20-,21+,22+,23-,24-,25+,26-,27-,29-,30+,31-,32-,33-,35+,36+,37-,38-/m
1/s1/i14D3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "AGOYDEPGAOXOCK-OHTOTEKJSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 32, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "750.49572149"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C38H69NO13"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "751.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
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)OC)C)C)O)(C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[2H]C([2H])([2H])O[C@@]1(C[C@H](C(=O)[C@@H]([C@H]([C@]([C@
H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)O
[C@@H]3C[C@]([C@@H]([C@H](O3)C)O)(C)OC)C)CC)(C)O)O)C)C)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 183, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "750.49572149"
}
},
count {
heavy-atom 52,
atom-chiral 18,
atom-chiral-def 18,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 3,
covalent-unit 1,
tautomers -1
}
}
}