PC-Compounds ::= {
{
id {
id cid 59253431
},
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
},
{
aid 110,
value 2
},
{
aid 111,
value 2
},
{
aid 112,
value 2
},
{
aid 113,
value 2
},
{
aid 114,
value 2
},
{
aid 115,
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,
27,
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,
27,
52,
26,
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,
26,
60,
61,
62,
63,
64,
65,
66,
29,
67,
28,
68,
29,
30,
42,
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 26,
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 8,
top 22,
bottom 28,
below 68,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 7,
top 29,
bottom 30,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 14,
top 33,
bottom 26,
below 69,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 9,
top 27,
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 },
{ 87193, 10, -4 },
{ 4438, 10, -3 },
{ 109446, 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 },
{ 45981, 10, -4 },
{ 100049, 10, -4 },
{ 3732, 10, -3 },
{ 90201, 10, -4 },
{ 103469, 10, -4 },
{ 38365, 10, -4 },
{ 41373, 10, -4 },
{ 2866, 10, -3 },
{ 34945, 10, -4 },
{ 48213, 10, -4 },
{ 97041, 10, -4 },
{ 2866, 10, -3 },
{ 37952, 10, -4 },
{ 54229, 10, -4 },
{ 61069, 10, -4 },
{ 45206, 10, -4 },
{ 101785, 10, -4 },
{ 34432, 10, -4 },
{ 50436, 10, -4 },
{ 28104, 10, -4 },
{ 77844, 10, -4 },
{ 100461, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 24684, 10, -4 },
{ 111182, 10, -4 },
{ 60504, 10, -4 },
{ 74902, 10, -4 },
{ 65376, 10, -4 },
{ 59362, 10, -4 },
{ 66852, 10, -4 },
{ 51823, 10, -4 },
{ 53754, 10, -4 },
{ 5135, 10, -3 },
{ 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 },
{ 92321, 10, -4 },
{ 84831, 10, -4 },
{ 107454, 10, -4 },
{ 32165, 10, -4 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 3096, 10, -3 },
{ 93056, 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 },
{ 107891, 10, -4 },
{ 102862, 10, -4 },
{ 95679, 10, -4 },
{ 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 },
{ 94635, 10, -4 },
{ 102582, 10, -4 },
{ 106287, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 54641, 10, -4 },
{ 115437, 10, -4 },
{ 49024, 10, -4 },
{ 22976, 10, -4 },
{ 23291, 10, -4 },
{ 3176, 10, -3 },
{ 2556, 10, -3 },
{ 42881, 10, -4 },
{ 5135, 10, -3 },
{ 49081, 10, -4 },
{ 3051, 10, -3 },
{ 22564, 10, -4 },
{ 18858, 10, -4 },
{ 117288, 10, -4 },
{ 112259, 10, -4 },
{ 105076, 10, -4 }
},
y {
{ -34, 10, -4 },
{ 22948, 10, -4 },
{ -15394, 10, -4 },
{ -34, 10, -4 },
{ 11814, 10, -4 },
{ 28157, 10, -4 },
{ 30555, 10, -4 },
{ -20034, 10, -4 },
{ 16002, 10, -4 },
{ 16835, 10, -4 },
{ 5176, 10, -4 },
{ -7694, 10, -4 },
{ 34081, 10, -4 },
{ -30034, 10, -4 },
{ -177, 10, -3 },
{ 589, 10, -3 },
{ -11167, 10, -4 },
{ 15287, 10, -4 },
{ -18827, 10, -4 },
{ 17024, 10, -4 },
{ -17091, 10, -4 },
{ -5034, 10, -4 },
{ 4154, 10, -4 },
{ -6941, 10, -4 },
{ 21211, 10, -4 },
{ -15034, 10, -4 },
{ 27135, 10, -4 },
{ -20034, 10, -4 },
{ 28871, 10, -4 },
{ 17738, 10, -4 },
{ -5957, 10, -4 },
{ 111, 10, -2 },
{ -15034, 10, -4 },
{ 3439, 10, -4 },
{ -7694, 10, -4 },
{ 10078, 10, -4 },
{ -5034, 10, -4 },
{ 20497, 10, -4 },
{ 2642, 10, -3 },
{ 7627, 10, -4 },
{ -24752, 10, -4 },
{ 36983, 10, -4 },
{ -16764, 10, -4 },
{ 6873, 10, -4 },
{ 22233, 10, -4 },
{ -25355, 10, -4 },
{ 681, 10, -4 },
{ -34, 10, -4 },
{ -35034, 10, -4 },
{ -35034, 10, -4 },
{ 3163, 10, -3 },
{ 40403, 10, -4 },
{ -652, 10, -3 },
{ 1064, 10, -3 },
{ 21113, 10, -4 },
{ -24654, 10, -4 },
{ -21927, 10, -4 },
{ 14903, 10, -4 },
{ -22917, 10, -4 },
{ -8134, 10, -4 },
{ -1952, 10, -4 },
{ 3077, 10, -4 },
{ 10259, 10, -4 },
{ -1256, 10, -3 },
{ -4321, 10, -4 },
{ -1322, 10, -4 },
{ 16462, 10, -4 },
{ -21234, 10, -4 },
{ -23134, 10, -4 },
{ 34698, 10, -4 },
{ 31971, 10, -4 },
{ 22487, 10, -4 },
{ -5957, 10, -4 },
{ -13957, 10, -4 },
{ -2086, 10, -3 },
{ -131, 10, -3 },
{ 5328, 10, -4 },
{ 1166, 10, -4 },
{ 26323, 10, -4 },
{ 5506, 10, -4 },
{ 1801, 10, -4 },
{ 9747, 10, -4 },
{ -20766, 10, -4 },
{ -29501, 10, -4 },
{ -28737, 10, -4 },
{ 35906, 10, -4 },
{ 43089, 10, -4 },
{ 3806, 10, -3 },
{ -14643, 10, -4 },
{ -2259, 10, -3 },
{ -18884, 10, -4 },
{ 1254, 10, -4 },
{ 4253, 10, -4 },
{ 12492, 10, -4 },
{ 21156, 10, -4 },
{ 16033, 10, -4 },
{ -31532, 10, -4 },
{ -24815, 10, -4 },
{ -25896, 10, -4 },
{ -144, 10, -3 },
{ -5145, 10, -4 },
{ 2801, 10, -4 },
{ 5335, 10, -4 },
{ 3066, 10, -4 },
{ -5403, 10, -4 },
{ -26234, 10, -4 },
{ 10175, 10, -4 },
{ 23012, 10, -4 },
{ 11002, 10, -4 },
{ -38134, 10, -4 },
{ -40403, 10, -4 },
{ -29664, 10, -4 },
{ -40403, 10, -4 },
{ -38134, 10, -4 },
{ -29664, 10, -4 },
{ 3375, 10, -3 },
{ 37456, 10, -4 },
{ 29509, 10, -4 },
{ 39327, 10, -4 },
{ 46509, 10, -4 },
{ 4148, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
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,
8,
7,
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-[bi
s(trideuteriomethyl)amino]-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethy
l-12,13-dihydroxy-4-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydro
pyran-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7-(trideuteriomethoxy)-oxacyclotetrade
cane-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-[b
is(trideuteriomethyl)amino]-3-hydroxy-6-methyl-2-oxanyl]oxy]-14-ethyl-12,13-di
hydroxy-4-[[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl]oxy]-3,5,7
,9,11,13-hexamethyl-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-[bis(trideuteriomethyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy
-14-ethyl-12,13-dihydroxy-4-[(2S,4S,5R,6R)-5-hydro
xy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7-(trideuterio
methoxy)-oxacyclotetradecane-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-[bi
s(trideuteriomethyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihy
droxy-4-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,1
1,13-hexamethyl-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-[bi
s(trideuteriomethyl)amino]-6-methyl-3-oxidanyl-oxan-2-yl]oxy-14-ethyl-4-[(2S,4
S,5R,6R)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamet
hyl-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-[bi
s(trideuteriomethyl)amino]-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethy
l-12,13-dihydroxy-4-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydro
pyran-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7-(trideuteriomethoxy)-oxacyclotetrade
cane-2,10-quinone"
},
{
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/i11D3,12D3,14D3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "AGOYDEPGAOXOCK-XDYRAPKISA-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 "756.53338197"
},
{
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 "757.0"
},
{
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])N([C@H]1C[C@H](O[C@H]([C@@H]1O)O[C@@H]2[C
@H]([C@@H]([C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]2(C)OC([2H]
)([2H])[2H])C)C)O)(C)O)CC)C)O[C@@H]3C[C@]([C@@H]([C@H](O3)C)O)(C)OC)C)C)C([2H]
)([2H])[2H]"
},
{
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 "756.53338197"
}
},
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 9,
covalent-unit 1,
tautomers -1
}
}
}