PC-Compounds ::= {
{
id {
id cid 71314811
},
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 49,
value 14
}
}
},
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 29,
bottom 5,
below 67,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 8,
top 22,
bottom 28,
below 68,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 7,
top 30,
bottom 29,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 14,
top 33,
bottom 26,
below 69,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 9,
top 36,
bottom 27,
below 72,
parity counterclockwise,
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 47,
bottom 30,
below 77,
parity counterclockwise,
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 },
{ 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 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3891, 10, -3 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 84282, 10, -4 },
{ 63301, 10, -4 },
{ 74886, 10, -4 },
{ 97942, 10, -4 },
{ 33733, 10, -4 },
{ 106603, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 85991, 10, -4 },
{ 60841, 10, -4 },
{ 5135, 10, -3 },
{ 69501, 10, -4 },
{ 63301, 10, -4 },
{ 57101, 10, -4 },
{ 34526, 10, -4 },
{ 34526, 10, -4 },
{ 43294, 10, -4 },
{ 75252, 10, -4 },
{ 45981, 10, -4 },
{ 31951, 10, -4 },
{ 74516, 10, -4 },
{ 78501, 10, -4 },
{ 97942, 10, -4 },
{ 68671, 10, -4 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 67976, 10, -4 },
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 94651, 10, -4 },
{ 86182, 10, -4 },
{ 94651, 10, -4 },
{ 92382, 10, -4 },
{ 48441, 10, -4 },
{ 54641, 10, -4 },
{ 60841, 10, -4 },
{ 78913, 10, -4 },
{ 81182, 10, -4 },
{ 89651, 10, -4 },
{ 69501, 10, -4 },
{ 63301, 10, -4 },
{ 57101, 10, -4 },
{ 79965, 10, -4 },
{ 7133, 10, -3 },
{ 69807, 10, -4 },
{ 101928, 10, -4 },
{ 93957, 10, -4 },
{ 39722, 10, -4 },
{ 32128, 10, -4 },
{ 27745, 10, -4 },
{ 109703, 10, -4 },
{ 111972, 10, -4 },
{ 103503, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 6001, 10, -3 },
{ 111972, 10, -4 },
{ 89199, 10, -4 },
{ 83139, 10, -4 },
{ 23291, 10, -4 },
{ 3176, 10, -3 },
{ 2556, 10, -3 },
{ 42881, 10, -4 },
{ 5135, 10, -3 },
{ 49081, 10, -4 },
{ 103503, 10, -4 },
{ 111972, 10, -4 },
{ 109703, 10, -4 },
{ 83913, 10, -4 },
{ 86182, 10, -4 },
{ 94651, 10, -4 }
},
y {
{ -7947, 10, -4 },
{ -7947, 10, -4 },
{ 9642, 10, -4 },
{ -7947, 10, -4 },
{ -7947, 10, -4 },
{ 22053, 10, -4 },
{ -36608, 10, -4 },
{ -27947, 10, -4 },
{ -27947, 10, -4 },
{ 46712, 10, -4 },
{ 24393, 10, -4 },
{ 37053, 10, -4 },
{ 22053, 10, -4 },
{ -37947, 10, -4 },
{ 2053, 10, -4 },
{ 7053, 10, -4 },
{ 7053, 10, -4 },
{ 2053, 10, -4 },
{ 17053, 10, -4 },
{ 7053, 10, -4 },
{ 22053, 10, -4 },
{ -12947, 10, -4 },
{ 17053, 10, -4 },
{ -18, 10, -4 },
{ -12947, 10, -4 },
{ -22947, 10, -4 },
{ -27947, 10, -4 },
{ -27947, 10, -4 },
{ -22947, 10, -4 },
{ -22947, 10, -4 },
{ 37053, 10, -4 },
{ 37053, 10, -4 },
{ -22947, 10, -4 },
{ 32053, 10, -4 },
{ 32053, 10, -4 },
{ -12947, 10, -4 },
{ -12947, 10, -4 },
{ 32053, 10, -4 },
{ 17053, 10, -4 },
{ 2053, 10, -4 },
{ 12053, 10, -4 },
{ -36608, 10, -4 },
{ 47053, 10, -4 },
{ 45244, 10, -4 },
{ 37053, 10, -4 },
{ 193, 10, -2 },
{ -7947, 10, -4 },
{ -7947, 10, -4 },
{ -42947, 10, -4 },
{ -42947, 10, -4 },
{ 32053, 10, -4 },
{ -45268, 10, -4 },
{ -1047, 10, -4 },
{ 10153, 10, -4 },
{ -1047, 10, -4 },
{ 22879, 10, -4 },
{ 15976, 10, -4 },
{ 10153, 10, -4 },
{ 22053, 10, -4 },
{ -16047, 10, -4 },
{ 17053, 10, -4 },
{ 23253, 10, -4 },
{ 17053, 10, -4 },
{ 4366, 10, -4 },
{ -4402, 10, -4 },
{ -4402, 10, -4 },
{ -16047, 10, -4 },
{ -29147, 10, -4 },
{ -31047, 10, -4 },
{ -21871, 10, -4 },
{ -28773, 10, -4 },
{ -29147, 10, -4 },
{ 40153, 10, -4 },
{ -21871, 10, -4 },
{ -28773, 10, -4 },
{ 27303, 10, -4 },
{ -6747, 10, -4 },
{ -6747, 10, -4 },
{ 28953, 10, -4 },
{ -3317, 10, -4 },
{ -1047, 10, -4 },
{ 7422, 10, -4 },
{ 12053, 10, -4 },
{ 5853, 10, -4 },
{ 12053, 10, -4 },
{ -33508, 10, -4 },
{ -41977, 10, -4 },
{ -39708, 10, -4 },
{ 47053, 10, -4 },
{ 53253, 10, -4 },
{ 47053, 10, -4 },
{ 488, 10, -2 },
{ 50323, 10, -4 },
{ 41688, 10, -4 },
{ 41802, 10, -4 },
{ 41802, 10, -4 },
{ 20905, 10, -4 },
{ 25289, 10, -4 },
{ 17695, 10, -4 },
{ -13317, 10, -4 },
{ -4847, 10, -4 },
{ -2578, 10, -4 },
{ -2578, 10, -4 },
{ -4847, 10, -4 },
{ -13317, 10, -4 },
{ -24847, 10, -4 },
{ -24847, 10, -4 },
{ 48317, 10, -4 },
{ 28377, 10, -4 },
{ -46047, 10, -4 },
{ -48317, 10, -4 },
{ -37578, 10, -4 },
{ -48317, 10, -4 },
{ -46047, 10, -4 },
{ -37578, 10, -4 },
{ 26683, 10, -4 },
{ 28953, 10, -4 },
{ 37422, 10, -4 },
{ -42168, 10, -4 },
{ -50637, 10, -4 },
{ -48368, 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-down,
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 "2012.11.26"
},
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)-14-ethyl-12,13-dihydro
xy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-
6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl((114C)methyl)amino]tetrahydropyr
an-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-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)-14-ethyl-12,13-dihydro
xy-4-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl]oxy]-6-[[(2S,3R
,4S,6R)-3-hydroxy-6-methyl-4-[methyl((114C)methyl)amino]-2-oxanyl]oxy]-7-metho
xy-3,5,7,9,11,13-hexamethyl-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
I>,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2
R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2
-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[met
hyl((114C)methyl)amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexame
thyl-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)-14-ethyl-12,13-dihydro
xy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S
,6R)-3-hydroxy-6-methyl-4-[methyl((114C)methyl)amino]oxan-2-yl]oxy-7-methoxy-3
,5,7,9,11,13-hexamethyl-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)-14-ethyl-7-methoxy-4-[
(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-he
xamethyl-6-[(2S,3R,4S,6R)-6-methyl-4-[methyl((114C)methyl)amino]-3-oxidanyl-ox
an-2-yl]oxy-12,13-bis(oxidanyl)-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)-14-ethyl-12,13-dihydro
xy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-
6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl((114C)methyl)amino]tetrahydropyr
an-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-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/i11+2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "AGOYDEPGAOXOCK-KTGMJUTGSA-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 "749.48013324"
},
{
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 "749.9"
},
{
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 "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)[14CH3])O)(C)OC)C)C)O)(C)O"
},
{
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 "749.48013324"
}
},
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 1,
covalent-unit 1,
tautomers -1
}
}
}