PC-Compounds ::= {
{
id {
id cid 54757371
},
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
},
element {
o,
o,
o,
o,
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,
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,
2,
3,
3,
4,
4,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
24,
25,
25,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
38,
38,
39,
40,
40,
40,
41,
41,
42,
42,
42,
43,
43,
43,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
51,
51,
51,
52,
52,
52,
54,
54,
55,
55,
56,
56,
57,
57,
57,
58,
59,
59,
61,
61,
62,
62,
63,
63,
63,
64,
66,
66
},
aid2 {
38,
54,
39,
54,
57,
53,
116,
53,
55,
59,
56,
121,
58,
122,
59,
63,
60,
126,
60,
61,
128,
62,
129,
64,
130,
65,
131,
65,
67,
68,
69,
66,
68,
133,
67,
68,
134,
66,
69,
135,
69,
136,
137,
26,
27,
29,
40,
26,
28,
36,
42,
39,
70,
32,
35,
43,
30,
31,
71,
31,
72,
73,
38,
48,
49,
74,
75,
33,
44,
34,
45,
76,
37,
46,
51,
37,
77,
78,
41,
79,
80,
81,
82,
41,
83,
44,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
47,
96,
97,
50,
98,
99,
50,
52,
53,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
55,
114,
56,
115,
58,
117,
58,
60,
118,
119,
61,
120,
62,
123,
64,
124,
64,
65,
125,
127,
67,
132
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
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
}
},
stereo {
tetrahedral {
center 24,
above 26,
top 29,
bottom 27,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 26,
top 36,
bottom 28,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 24,
top 25,
bottom 39,
below 70,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 24,
top 32,
bottom 35,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 25,
top 31,
bottom 30,
below 71,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 32,
top 34,
bottom 45,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 33,
top 37,
bottom 46,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 1,
top 41,
bottom 30,
below 83,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 45,
top 50,
bottom 52,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 1,
top 3,
bottom 55,
below 114,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 6,
top 54,
bottom 56,
below 115,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 7,
top 58,
bottom 55,
below 117,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 3,
top 58,
bottom 60,
below 118,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 8,
top 56,
bottom 57,
below 119,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 6,
top 61,
bottom 9,
below 120,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 12,
top 59,
bottom 62,
below 123,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 13,
top 64,
bottom 61,
below 124,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 9,
top 64,
bottom 65,
below 125,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 14,
top 62,
bottom 63,
below 127,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 20,
top 22,
bottom 67,
below 132,
parity any,
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,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137
},
conformers {
{
x {
{ 120407, 10, -4 },
{ 103456, 10, -4 },
{ 103086, 10, -4 },
{ 110483, 10, -4 },
{ 95619, 10, -4 },
{ 120407, 10, -4 },
{ 103086, 10, -4 },
{ 85766, 10, -4 },
{ 111747, 10, -4 },
{ 77106, 10, -4 },
{ 85766, 10, -4 },
{ 137727, 10, -4 },
{ 137727, 10, -4 },
{ 120407, 10, -4 },
{ 103086, 10, -4 },
{ 94426, 10, -4 },
{ 2292, 10, -3 },
{ 51399, 10, -4 },
{ 2155, 10, -3 },
{ 33798, 10, -4 },
{ 38798, 10, -4 },
{ 16197, 10, -4 },
{ 4608, 10, -4 },
{ 129418, 10, -4 },
{ 120656, 10, -4 },
{ 120777, 10, -4 },
{ 129379, 10, -4 },
{ 129657, 10, -4 },
{ 138537, 10, -4 },
{ 129782, 10, -4 },
{ 138657, 10, -4 },
{ 1207, 10, -2 },
{ 120499, 10, -4 },
{ 129459, 10, -4 },
{ 138459, 10, -4 },
{ 111157, 10, -4 },
{ 1385, 10, -2 },
{ 120407, 10, -4 },
{ 112097, 10, -4 },
{ 139259, 10, -4 },
{ 111032, 10, -4 },
{ 112015, 10, -4 },
{ 139234, 10, -4 },
{ 112059, 10, -4 },
{ 11096, 10, -3 },
{ 129501, 10, -4 },
{ 11075, 10, -3 },
{ 139782, 10, -4 },
{ 134849, 10, -4 },
{ 120083, 10, -4 },
{ 138061, 10, -4 },
{ 100752, 10, -4 },
{ 105618, 10, -4 },
{ 111747, 10, -4 },
{ 111747, 10, -4 },
{ 103086, 10, -4 },
{ 94426, 10, -4 },
{ 94426, 10, -4 },
{ 120407, 10, -4 },
{ 85766, 10, -4 },
{ 129067, 10, -4 },
{ 129067, 10, -4 },
{ 111747, 10, -4 },
{ 120407, 10, -4 },
{ 103086, 10, -4 },
{ 25708, 10, -4 },
{ 28798, 10, -4 },
{ 41888, 10, -4 },
{ 14118, 10, -4 },
{ 128121, 10, -4 },
{ 137051, 10, -4 },
{ 144657, 10, -4 },
{ 14056, 10, -3 },
{ 140815, 10, -4 },
{ 144753, 10, -4 },
{ 113238, 10, -4 },
{ 140527, 10, -4 },
{ 144572, 10, -4 },
{ 109134, 10, -4 },
{ 105037, 10, -4 },
{ 144604, 10, -4 },
{ 140613, 10, -4 },
{ 125782, 10, -4 },
{ 140359, 10, -4 },
{ 14536, 10, -3 },
{ 138159, 10, -4 },
{ 104936, 10, -4 },
{ 108874, 10, -4 },
{ 115136, 10, -4 },
{ 106658, 10, -4 },
{ 108895, 10, -4 },
{ 138181, 10, -4 },
{ 145344, 10, -4 },
{ 140287, 10, -4 },
{ 106677, 10, -4 },
{ 104832, 10, -4 },
{ 108982, 10, -4 },
{ 135605, 10, -4 },
{ 131614, 10, -4 },
{ 13983, 10, -3 },
{ 145982, 10, -4 },
{ 139734, 10, -4 },
{ 129504, 10, -4 },
{ 13799, 10, -3 },
{ 140194, 10, -4 },
{ 124038, 10, -4 },
{ 116056, 10, -4 },
{ 141223, 10, -4 },
{ 143394, 10, -4 },
{ 134899, 10, -4 },
{ 100656, 10, -4 },
{ 94552, 10, -4 },
{ 100847, 10, -4 },
{ 111747, 10, -4 },
{ 117116, 10, -4 },
{ 107301, 10, -4 },
{ 108456, 10, -4 },
{ 94426, 10, -4 },
{ 89057, 10, -4 },
{ 125776, 10, -4 },
{ 97717, 10, -4 },
{ 85766, 10, -4 },
{ 134437, 10, -4 },
{ 129067, 10, -4 },
{ 106377, 10, -4 },
{ 71736, 10, -4 },
{ 115038, 10, -4 },
{ 137727, 10, -4 },
{ 143097, 10, -4 },
{ 125776, 10, -4 },
{ 108456, 10, -4 },
{ 24738, 10, -4 },
{ 33798, 10, -4 },
{ 42442, 10, -4 },
{ 1159, 10, -3 },
{ 3318, 10, -4 },
{ 0, 10, 0 }
},
y {
{ 631, 10, -2 },
{ 105002, 10, -4 },
{ 631, 10, -2 },
{ 168819, 10, -4 },
{ 159928, 10, -4 },
{ 431, 10, -2 },
{ 331, 10, -2 },
{ 431, 10, -2 },
{ 281, 10, -2 },
{ 581, 10, -2 },
{ 731, 10, -2 },
{ 331, 10, -2 },
{ 131, 10, -2 },
{ 31, 10, -2 },
{ 31, 10, -2 },
{ 181, 10, -2 },
{ 106883, 10, -4 },
{ 86193, 10, -4 },
{ 6972, 10, -3 },
{ 83405, 10, -4 },
{ 98793, 10, -4 },
{ 86193, 10, -4 },
{ 73321, 10, -4 },
{ 110102, 10, -4 },
{ 94653, 10, -4 },
{ 105069, 10, -4 },
{ 120102, 10, -4 },
{ 8941, 10, -3 },
{ 105069, 10, -4 },
{ 78561, 10, -4 },
{ 94653, 10, -4 },
{ 125069, 10, -4 },
{ 135483, 10, -4 },
{ 140795, 10, -4 },
{ 125206, 10, -4 },
{ 8941, 10, -3 },
{ 135622, 10, -4 },
{ 731, 10, -2 },
{ 110035, 10, -4 },
{ 111877, 10, -4 },
{ 78561, 10, -4 },
{ 99687, 10, -4 },
{ 118404, 10, -4 },
{ 120035, 10, -4 },
{ 140653, 10, -4 },
{ 151645, 10, -4 },
{ 151501, 10, -4 },
{ 78638, 10, -4 },
{ 6994, 10, -3 },
{ 157034, 10, -4 },
{ 145895, 10, -4 },
{ 151346, 10, -4 },
{ 160083, 10, -4 },
{ 581, 10, -2 },
{ 481, 10, -2 },
{ 431, 10, -2 },
{ 581, 10, -2 },
{ 481, 10, -2 },
{ 331, 10, -2 },
{ 631, 10, -2 },
{ 281, 10, -2 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 131, 10, -2 },
{ 89283, 10, -4 },
{ 98793, 10, -4 },
{ 89283, 10, -4 },
{ 76411, 10, -4 },
{ 100791, 10, -4 },
{ 85217, 10, -4 },
{ 104079, 10, -4 },
{ 11093, 10, -3 },
{ 88841, 10, -4 },
{ 95785, 10, -4 },
{ 131064, 10, -4 },
{ 119361, 10, -4 },
{ 126243, 10, -4 },
{ 95271, 10, -4 },
{ 8842, 10, -3 },
{ 134537, 10, -4 },
{ 141451, 10, -4 },
{ 7001, 10, -3 },
{ 105775, 10, -4 },
{ 112977, 10, -4 },
{ 117978, 10, -4 },
{ 79693, 10, -4 },
{ 72749, 10, -4 },
{ 105044, 10, -4 },
{ 102807, 10, -4 },
{ 94329, 10, -4 },
{ 112294, 10, -4 },
{ 117351, 10, -4 },
{ 124514, 10, -4 },
{ 123115, 10, -4 },
{ 141596, 10, -4 },
{ 134776, 10, -4 },
{ 150561, 10, -4 },
{ 157474, 10, -4 },
{ 72438, 10, -4 },
{ 78686, 10, -4 },
{ 84838, 10, -4 },
{ 66798, 10, -4 },
{ 64594, 10, -4 },
{ 73081, 10, -4 },
{ 161809, 10, -4 },
{ 161747, 10, -4 },
{ 140562, 10, -4 },
{ 149057, 10, -4 },
{ 151228, 10, -4 },
{ 157546, 10, -4 },
{ 151251, 10, -4 },
{ 145147, 10, -4 },
{ 643, 10, -2 },
{ 512, 10, -2 },
{ 17414, 10, -3 },
{ 4, 10, 0 },
{ 643, 10, -2 },
{ 512, 10, -2 },
{ 362, 10, -2 },
{ 3, 10, 0 },
{ 369, 10, -2 },
{ 25, 10, -1 },
{ 119, 10, -2 },
{ 212, 10, -2 },
{ 612, 10, -2 },
{ 1, 10, 0 },
{ 393, 10, -2 },
{ 162, 10, -2 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 83159, 10, -4 },
{ 77205, 10, -4 },
{ 103809, 10, -4 },
{ 90341, 10, -4 },
{ 67256, 10, -4 },
{ 7747, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wavy
},
aid1 {
24,
25,
26,
27,
28,
33,
34,
38,
47,
54,
55,
56,
57,
58,
59,
61,
62,
63,
64,
66
},
aid2 {
40,
42,
70,
43,
71,
76,
51,
1,
52,
1,
6,
7,
60,
8,
6,
12,
13,
65,
14,
22
}
}
}
}
}
},
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 { 196, 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 19
},
{
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 12
},
{
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 8
},
{
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 '00000371F07FBE000000000000000000000000000001600000003468
C1820000000000C00000001E00100800000F14F18007030802C006008802A1D218020000002000
00000881C800489150160001243240000DB7220F0103CAECFCCF8000000000000000C000060000
300000000000000000'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,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8
aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4
a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydro
xy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic
acid;(2,5-dioxoimidazolidin-4-yl)urea"
},
{
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,4S,5R,6R)-6-[[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,
8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,
4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydr
oxy-3-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic
acid;(2,5-dioxo-4-imidazolidinyl)urea"
},
{
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,4S,5R,6R)-6-[(2<
I>S,3R,4S,5S,6S)-2-[[(3S,4aR<
/I>,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6
b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12
,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dih
ydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic
acid;(2,5-dioxoimidazolidin-4-yl)urea"
},
{
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,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8
aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4
a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydro
xyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic
acid;(2,5-dioxoimidazolidin-4-yl)urea"
},
{
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,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8
aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxidanyli
dene-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4
,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic
acid;1-[2,5-bis(oxidanylidene)imidazolidin-4-yl]urea"
},
{
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,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8
aS,11S,12aR,14aR,14bS)-11-carboxy-14-keto-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,
4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydr
oxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic
acid;allantoin"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C42H62O16.C4H6N4O3/c1-37(2)21-8-11-42(7)31(20(43)
16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55
-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50
;5-3(10)6-1-2(9)8-4(11)7-1/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)
(H,51,52)(H,53,54);1H,(H3,5,6,10)(H2,7,8,9,11)/t19-,21-,22-,23-,24-,25-,26-,27
+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XFAGQHREOPRJDG-OOFFSTKBSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "980.44777595"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C46H68N4O19"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "981.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5
)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.C1(C(=O)NC(=O)N1)N
C(=O)N"
},
{
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@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@
H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O
)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O.C1(C(=O)NC(=O)N1
)NC(=O)N"
},
{
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 { 38, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "980.44777595"
}
},
count {
heavy-atom 69,
atom-chiral 20,
atom-chiral-def 19,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}