PC-Compounds ::= {
{
id {
id cid 10909255
},
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,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151
},
element {
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
5,
5,
6,
6,
7,
7,
8,
9,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
21,
21,
21,
21,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
36,
36,
36,
37,
37,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
43,
43,
43,
44,
45,
45,
46,
46,
47,
48,
49,
49,
49,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
55,
55,
55,
56,
56,
57,
57,
58,
58,
59,
60,
60,
61,
61,
62,
62,
63,
63,
64,
64,
64,
65,
65,
66,
66,
67,
67,
67,
68,
68,
68,
70,
70,
70
},
aid2 {
4,
8,
9,
10,
22,
24,
22,
28,
23,
26,
93,
31,
39,
35,
103,
105,
106,
38,
108,
47,
48,
59,
60,
140,
62,
142,
65,
70,
44,
48,
56,
59,
130,
63,
67,
68,
69,
22,
23,
29,
30,
25,
24,
71,
31,
72,
26,
73,
74,
27,
75,
28,
34,
76,
33,
77,
78,
79,
80,
81,
82,
83,
32,
84,
35,
85,
86,
37,
87,
88,
89,
90,
91,
36,
92,
38,
40,
94,
42,
95,
41,
96,
97,
98,
99,
100,
101,
102,
43,
45,
104,
44,
107,
109,
110,
111,
47,
46,
112,
49,
50,
113,
51,
114,
115,
116,
52,
54,
53,
55,
117,
118,
119,
120,
56,
121,
122,
57,
123,
124,
125,
126,
127,
128,
58,
129,
61,
131,
60,
62,
132,
64,
66,
63,
133,
65,
134,
135,
136,
137,
138,
139,
69,
141,
143,
144,
145,
146,
147,
148,
149,
150,
151
},
order {
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
triple,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
double,
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,
double,
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
}
},
stereo {
tetrahedral {
center 22,
above 2,
top 21,
bottom 3,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 4,
top 21,
bottom 24,
below 71,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 2,
top 31,
bottom 23,
below 72,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 5,
top 25,
bottom 27,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 26,
top 34,
bottom 28,
below 76,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 3,
top 27,
bottom 33,
below 77,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 6,
top 24,
bottom 32,
below 84,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 7,
top 36,
bottom 32,
below 92,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 35,
top 40,
bottom 38,
below 94,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 11,
top 41,
bottom 36,
below 96,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 38,
top 43,
bottom 45,
below 104,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 48,
top 53,
bottom 55,
below 117,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 14,
top 59,
bottom 62,
below 132,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 15,
top 60,
bottom 63,
below 133,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 19,
top 62,
bottom 65,
below 134,
parity clockwise,
type tetrahedral
},
planar {
left 37,
ltop 33,
lbottom 95,
right 42,
rtop 107,
rbottom 44,
parity opposite,
type planar
},
planar {
left 45,
ltop 41,
lbottom 112,
right 46,
rtop 49,
rbottom 50,
parity same,
type planar
},
planar {
left 50,
ltop 46,
lbottom 52,
right 54,
rtop 123,
rbottom 57,
parity opposite,
type planar
},
planar {
left 57,
ltop 54,
lbottom 129,
right 58,
rtop 131,
rbottom 61,
parity opposite,
type planar
},
planar {
left 61,
ltop 58,
lbottom 64,
right 66,
rtop 69,
rbottom 141,
parity same,
type planar
}
},
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,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151
},
conformers {
{
x {
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{ 172394, 10, -4 },
{ 161517, 10, -4 },
{ 189995, 10, -4 },
{ 146517, 10, -4 },
{ 199131, 10, -4 },
{ 206175, 10, -4 },
{ 19813, 10, -3 },
{ 203198, 10, -4 },
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{ 21322, 10, -3 },
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{ 64632, 10, -4 },
{ 53406, 10, -4 },
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{ 27045, 10, -4 },
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{ 29136, 10, -4 },
{ 212948, 10, -4 },
{ 172394, 10, -4 },
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{ 181905, 10, -4 },
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{ 166802, 10, -4 },
{ 189995, 10, -4 },
{ 18895, 10, -3 },
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{ 19704, 10, -3 },
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{ 20304, 10, -3 },
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{ 37226, 10, -4 },
{ 2414, 10, -2 },
{ 3618, 10, -3 },
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{ 2, 10, 0 },
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{ 26, 10, -1 },
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{ 1774, 10, -2 },
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{ 195011, 10, -4 },
{ 18299, 10, -3 },
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{ 14544, 10, -3 },
{ 152343, 10, -4 },
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{ 140317, 10, -4 },
{ 190979, 10, -4 },
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{ 212237, 10, -4 },
{ 210865, 10, -4 },
{ 184338, 10, -4 },
{ 181195, 10, -4 },
{ 189381, 10, -4 },
{ 211191, 10, -4 },
{ 202392, 10, -4 },
{ 204296, 10, -4 },
{ 208214, 10, -4 },
{ 134617, 10, -4 },
{ 218236, 10, -4 },
{ 191382, 10, -4 },
{ 18824, 10, -3 },
{ 196426, 10, -4 },
{ 216794, 10, -4 },
{ 117555, 10, -4 },
{ 198427, 10, -4 },
{ 195285, 10, -4 },
{ 203471, 10, -4 },
{ 93022, 10, -4 },
{ 229832, 10, -4 },
{ 232974, 10, -4 },
{ 224788, 10, -4 },
{ 9237, 10, -3 },
{ 84443, 10, -4 },
{ 211465, 10, -4 },
{ 92917, 10, -4 },
{ 99731, 10, -4 },
{ 105249, 10, -4 },
{ 77345, 10, -4 },
{ 85272, 10, -4 },
{ 230884, 10, -4 },
{ 71029, 10, -4 },
{ 21851, 10, -3 },
{ 59467, 10, -4 },
{ 41345, 10, -4 },
{ 31562, 10, -4 },
{ 243922, 10, -4 },
{ 247064, 10, -4 },
{ 238878, 10, -4 },
{ 42365, 10, -4 },
{ 3768, 10, -3 },
{ 47742, 10, -4 },
{ 236235, 10, -4 },
{ 4239, 10, -3 },
{ 22522, 10, -4 },
{ 14336, 10, -4 },
{ 17478, 10, -4 },
{ 24015, 10, -4 },
{ 30829, 10, -4 },
{ 36347, 10, -4 },
{ 32166, 10, -4 },
{ 25351, 10, -4 },
{ 19834, 10, -4 }
},
y {
{ 67063, 10, -4 },
{ 3896, 10, -3 },
{ 38389, 10, -4 },
{ 57928, 10, -4 },
{ 6437, 10, -3 },
{ 40239, 10, -4 },
{ 24416, 10, -4 },
{ 76198, 10, -4 },
{ 62996, 10, -4 },
{ 7113, 10, -3 },
{ 8593, 10, -4 },
{ 26069, 10, -4 },
{ -3375, 10, -4 },
{ 20583, 10, -4 },
{ -5186, 10, -4 },
{ 2284, 10, -3 },
{ 12979, 10, -4 },
{ 12448, 10, -4 },
{ 2949, 10, -4 },
{ -76846, 10, -4 },
{ 5514, 10, -3 },
{ 4705, 10, -3 },
{ 5205, 10, -3 },
{ 4205, 10, -3 },
{ 5571, 10, -3 },
{ 5571, 10, -3 },
{ 4705, 10, -3 },
{ 38389, 10, -4 },
{ 6465, 10, -3 },
{ 6343, 10, -3 },
{ 36172, 10, -4 },
{ 26227, 10, -4 },
{ 29729, 10, -4 },
{ 4705, 10, -3 },
{ 20349, 10, -4 },
{ 10404, 10, -4 },
{ 29729, 10, -4 },
{ 4526, 10, -4 },
{ 34361, 10, -4 },
{ 6336, 10, -4 },
{ -542, 10, -3 },
{ 21069, 10, -4 },
{ -9487, 10, -4 },
{ 21069, 10, -4 },
{ -11297, 10, -4 },
{ -21243, 10, -4 },
{ 29159, 10, -4 },
{ 16069, 10, -4 },
{ -2531, 10, -3 },
{ -2712, 10, -3 },
{ 10191, 10, -4 },
{ -23053, 10, -4 },
{ 14258, 10, -4 },
{ -37066, 10, -4 },
{ 246, 10, -4 },
{ 8381, 10, -4 },
{ -42944, 10, -4 },
{ -52889, 10, -4 },
{ 657, 10, -3 },
{ 10638, 10, -4 },
{ -58767, 10, -4 },
{ 476, 10, -3 },
{ 8827, 10, -4 },
{ -54699, 10, -4 },
{ 18772, 10, -4 },
{ -68712, 10, -4 },
{ 7017, 10, -4 },
{ -6996, 10, -4 },
{ -72779, 10, -4 },
{ 32785, 10, -4 },
{ 58173, 10, -4 },
{ 33654, 10, -4 },
{ 5783, 10, -3 },
{ 61816, 10, -4 },
{ 5571, 10, -3 },
{ 52419, 10, -4 },
{ 3302, 10, -3 },
{ 62735, 10, -4 },
{ 70547, 10, -4 },
{ 66566, 10, -4 },
{ 66897, 10, -4 },
{ 6857, 10, -3 },
{ 59963, 10, -4 },
{ 32528, 10, -4 },
{ 27936, 10, -4 },
{ 20654, 10, -4 },
{ 23623, 10, -4 },
{ 27609, 10, -4 },
{ 5325, 10, -3 },
{ 4705, 10, -3 },
{ 4085, 10, -3 },
{ 16704, 10, -4 },
{ 6437, 10, -3 },
{ 14048, 10, -4 },
{ 35098, 10, -4 },
{ 10692, 10, -4 },
{ 29346, 10, -4 },
{ 30717, 10, -4 },
{ 39377, 10, -4 },
{ 12, 10, -1 },
{ 3814, 10, -4 },
{ 672, 10, -4 },
{ 20772, 10, -4 },
{ -11586, 10, -4 },
{ 76846, 10, -4 },
{ 6664, 10, -3 },
{ 157, 10, -2 },
{ 4949, 10, -4 },
{ -3823, 10, -4 },
{ -12009, 10, -4 },
{ -15151, 10, -4 },
{ -8776, 10, -4 },
{ 35056, 10, -4 },
{ -19646, 10, -4 },
{ -27832, 10, -4 },
{ -30974, 10, -4 },
{ 6547, 10, -4 },
{ -28717, 10, -4 },
{ -20531, 10, -4 },
{ -17389, 10, -4 },
{ 19398, 10, -4 },
{ 18565, 10, -4 },
{ -39587, 10, -4 },
{ -402, 10, -4 },
{ -592, 10, -3 },
{ 894, 10, -4 },
{ 3241, 10, -4 },
{ 4074, 10, -4 },
{ -40422, 10, -4 },
{ 18614, 10, -4 },
{ -5541, 10, -3 },
{ 14282, 10, -4 },
{ 1115, 10, -4 },
{ 11349, 10, -4 },
{ -60363, 10, -4 },
{ -52177, 10, -4 },
{ -49035, 10, -4 },
{ 1834, 10, -3 },
{ 24788, 10, -4 },
{ 23104, 10, -4 },
{ -72356, 10, -4 },
{ -883, 10, -3 },
{ 1268, 10, -3 },
{ 9538, 10, -4 },
{ 1353, 10, -4 },
{ -7644, 10, -4 },
{ -13162, 10, -4 },
{ -6348, 10, -4 },
{ 33433, 10, -4 },
{ 38951, 10, -4 },
{ 32137, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
12,
12,
17,
17,
22,
23,
24,
26,
27,
28,
31,
35,
36,
38,
41,
44,
51,
60,
62,
63
},
aid2 {
47,
48,
44,
48,
2,
4,
72,
5,
34,
33,
6,
7,
40,
11,
43,
47,
55,
14,
15,
19
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 193, 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 "2021.05.07"
},
value ival 18
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 8
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 26
},
{
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 "2021.05.07"
},
value binary '00000371F07FBC020000000000000000000000000001624000002400
00000000000000018000001E00100820000F3CE19606228C13C81750B8472D72D486A288202B62
20088881FD20181F10168481202F482087F6009F8007FCF4FE0F00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2S,3S,5S,7S,8R,9R)-2-[(1R,3R,4R,5S,6S,7E,9E,11E,13Z)-14-
cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-tetradeca-7,9,11,13-tetra
enyl]-9-[(E)-3-[2-[(1R)-3-[[(2R,3R,4R)-4-(dimethylamino)-2,3-dihydroxy-5-metho
xy-pentanoyl]amino]-1-methyl-propyl]oxazol-4-yl]allyl]-7-hydroxy-4,4,8-trimeth
yl-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2S,3S,5S,7S,8R,9R)-2-[(1R,3R,4R,5S,6S,7E,9E,11E,13Z)-14-
cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetrae
nyl]-9-[(E)-3-[2-[(2R)-4-[[(2R,3R,4R)-4-(dimethylamino)-2,3-dihydroxy-5-methox
y-1-oxopentyl]amino]butan-2-yl]-4-oxazolyl]prop-2-enyl]-7-hydroxy-4,4,8-trimet
hyl-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2S,3S,5S,7S,8R,9R<
/I>)-2-[(1R,3R,4R,5S,6S,7E,9E
,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethy
ltetradeca-7,9,11,13-tetraenyl]-9-[(E)-3-[2-[(2R)-4-[[(2R
,3R,4R)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino
]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-4,4,8-trimethyl-1,10-dioxa
spiro[4.5]decan-3-yl] dihydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2S,3S,5S,7S,8R,9R)-2-[(1R,3R,4R,5S,6S,7E,9E,11E,13Z)-14-
cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetrae
nyl]-9-[(E)-3-[2-[(2R)-4-[[(2R,3R,4R)-4-(dimethylamino)-2,3-dihydroxy-5-methox
ypentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-4,4,8-trim
ethyl-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2S,3S,5S,7S,8R,9R)-2-[(1R,3R,4R,5S,6S,7E,9E,11E,13Z)-14-
cyano-1-methoxy-4,6,8,9,13-pentamethyl-3,5-bis(oxidanyl)tetradeca-7,9,11,13-te
traenyl]-9-[(E)-3-[2-[(2R)-4-[[(2R,3R,4R)-4-(dimethylamino)-5-methoxy-2,3-bis(
oxidanyl)pentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-4,4,8-trimet
hyl-7-oxidanyl-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2S,3S,5S,7S,8R,9R)-2-[(1R,3R,4R,5S,6S,7E,9E,11E,13Z)-14-
cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-tetradeca-7,9,11,13-tetra
enyl]-9-[(E)-3-[2-[(1R)-3-[[(2R,3R,4R)-4-(dimethylamino)-2,3-dihydroxy-5-metho
xy-pentanoyl]amino]-1-methyl-propyl]oxazol-4-yl]allyl]-7-hydroxy-4,4,8-trimeth
yl-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24
-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(
56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37
(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1
-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34-,
35-,37-,38-,39+,40-,41-,42+,43-,44-,45+,46-,50+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FKAWLXNLHHIHLA-LIKMAGLISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 18, 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 "1008.54360489"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C50H81N4O15P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1009.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C(CC2(C(C(C(O2)C(CC(C(C)C(C(C)C=C(C)C(=CC=CC(=CC#N)C)C)
O)O)OC)OP(=O)(O)O)(C)C)OC1CC=CC3=COC(=N3)C(C)CCNC(=O)C(C(C(COC)N(C)C)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H]1[C@H](C[C@]2(C([C@@H]([C@@H](O2)[C@@H](C[C@H]([C@@
H](C)[C@H]([C@@H](C)/C=C(\C)/C(=C/C=C/C(=C\C#N)/C)/C)O)O)OC)OP(=O)(O)O)(C)C)O[
C@@H]1C/C=C/C3=COC(=N3)[C@H](C)CCNC(=O)[C@@H]([C@@H]([C@@H](COC)N(C)C)O)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 287, 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 "1008.54360489"
}
},
count {
heavy-atom 70,
atom-chiral 15,
atom-chiral-def 15,
atom-chiral-undef 0,
bond-chiral 5,
bond-chiral-def 5,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}