PC-Compounds ::= {
{
id {
id cid 71494854
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
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,
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
}
},
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,
17,
18,
18,
19,
20,
21,
21,
21,
22,
22,
22,
22,
23,
23,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
36,
36,
37,
38,
38,
38,
39,
39,
40,
40,
40,
41,
41,
41,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
49,
49,
49,
50,
50,
50,
52,
52,
53,
53,
54,
54,
55,
55,
55,
56,
57,
57,
59,
59,
60,
60,
61,
61,
61,
62,
64,
64,
64,
64,
65,
65,
66,
66,
66
},
aid2 {
36,
52,
37,
52,
55,
51,
115,
51,
53,
57,
54,
120,
56,
121,
57,
61,
58,
124,
58,
59,
127,
60,
128,
62,
129,
63,
130,
63,
67,
138,
68,
139,
67,
68,
65,
136,
137,
24,
25,
27,
38,
24,
26,
34,
40,
37,
69,
30,
33,
41,
28,
29,
70,
29,
71,
72,
36,
46,
47,
73,
74,
31,
42,
32,
43,
75,
35,
44,
49,
35,
76,
77,
39,
78,
79,
80,
81,
39,
82,
42,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
45,
95,
96,
48,
97,
98,
48,
50,
51,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
53,
113,
54,
114,
56,
116,
56,
58,
117,
118,
59,
119,
60,
122,
62,
123,
62,
63,
125,
126,
65,
66,
131,
132,
67,
133,
68,
134,
135
},
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,
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,
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
}
},
stereo {
tetrahedral {
center 22,
above 24,
top 27,
bottom 25,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 24,
top 34,
bottom 26,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 22,
top 23,
bottom 37,
below 69,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 22,
top 30,
bottom 33,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 23,
top 29,
bottom 28,
below 70,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 30,
top 32,
bottom 43,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 31,
top 35,
bottom 44,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 1,
top 39,
bottom 28,
below 82,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 43,
top 48,
bottom 50,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 1,
top 3,
bottom 53,
below 113,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 6,
top 52,
bottom 54,
below 114,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 7,
top 56,
bottom 53,
below 116,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 3,
top 56,
bottom 58,
below 117,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 8,
top 54,
bottom 55,
below 118,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 6,
top 59,
bottom 9,
below 119,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 12,
top 57,
bottom 60,
below 122,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 13,
top 62,
bottom 59,
below 123,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 9,
top 62,
bottom 63,
below 125,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 14,
top 60,
bottom 61,
below 126,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 21,
top 64,
bottom 67,
below 133,
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,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139
},
conformers {
{
x {
{ 109028, 10, -4 },
{ 92077, 10, -4 },
{ 91707, 10, -4 },
{ 99104, 10, -4 },
{ 8424, 10, -3 },
{ 109028, 10, -4 },
{ 91707, 10, -4 },
{ 74387, 10, -4 },
{ 100368, 10, -4 },
{ 65727, 10, -4 },
{ 74387, 10, -4 },
{ 126348, 10, -4 },
{ 126348, 10, -4 },
{ 109028, 10, -4 },
{ 91707, 10, -4 },
{ 83047, 10, -4 },
{ 34641, 10, -4 },
{ 0, 10, 0 },
{ 25981, 10, -4 },
{ 1732, 10, -3 },
{ 866, 10, -3 },
{ 118039, 10, -4 },
{ 109277, 10, -4 },
{ 109398, 10, -4 },
{ 118, 10, -1 },
{ 118278, 10, -4 },
{ 127158, 10, -4 },
{ 118403, 10, -4 },
{ 127278, 10, -4 },
{ 109321, 10, -4 },
{ 10912, 10, -3 },
{ 11808, 10, -3 },
{ 12708, 10, -3 },
{ 99778, 10, -4 },
{ 127121, 10, -4 },
{ 109028, 10, -4 },
{ 100718, 10, -4 },
{ 12788, 10, -3 },
{ 99653, 10, -4 },
{ 100636, 10, -4 },
{ 127855, 10, -4 },
{ 10068, 10, -3 },
{ 9958, 10, -3 },
{ 118122, 10, -4 },
{ 99371, 10, -4 },
{ 128403, 10, -4 },
{ 12347, 10, -3 },
{ 108704, 10, -4 },
{ 126682, 10, -4 },
{ 89373, 10, -4 },
{ 94238, 10, -4 },
{ 100368, 10, -4 },
{ 100368, 10, -4 },
{ 91707, 10, -4 },
{ 83047, 10, -4 },
{ 83047, 10, -4 },
{ 109028, 10, -4 },
{ 74387, 10, -4 },
{ 117688, 10, -4 },
{ 117688, 10, -4 },
{ 100368, 10, -4 },
{ 109028, 10, -4 },
{ 91707, 10, -4 },
{ 1732, 10, -3 },
{ 1732, 10, -3 },
{ 866, 10, -3 },
{ 25981, 10, -4 },
{ 866, 10, -3 },
{ 116742, 10, -4 },
{ 125672, 10, -4 },
{ 133278, 10, -4 },
{ 129181, 10, -4 },
{ 129436, 10, -4 },
{ 133374, 10, -4 },
{ 101859, 10, -4 },
{ 129148, 10, -4 },
{ 133193, 10, -4 },
{ 97755, 10, -4 },
{ 93658, 10, -4 },
{ 133225, 10, -4 },
{ 129234, 10, -4 },
{ 114403, 10, -4 },
{ 12898, 10, -3 },
{ 133981, 10, -4 },
{ 12678, 10, -3 },
{ 93557, 10, -4 },
{ 97495, 10, -4 },
{ 103757, 10, -4 },
{ 95279, 10, -4 },
{ 97516, 10, -4 },
{ 126802, 10, -4 },
{ 133965, 10, -4 },
{ 128908, 10, -4 },
{ 95298, 10, -4 },
{ 93453, 10, -4 },
{ 97603, 10, -4 },
{ 124226, 10, -4 },
{ 120235, 10, -4 },
{ 128451, 10, -4 },
{ 134603, 10, -4 },
{ 128355, 10, -4 },
{ 118125, 10, -4 },
{ 126611, 10, -4 },
{ 128815, 10, -4 },
{ 112659, 10, -4 },
{ 104677, 10, -4 },
{ 129843, 10, -4 },
{ 132015, 10, -4 },
{ 12352, 10, -3 },
{ 89277, 10, -4 },
{ 83173, 10, -4 },
{ 89468, 10, -4 },
{ 100368, 10, -4 },
{ 105737, 10, -4 },
{ 95922, 10, -4 },
{ 97077, 10, -4 },
{ 83047, 10, -4 },
{ 77678, 10, -4 },
{ 114397, 10, -4 },
{ 86338, 10, -4 },
{ 74387, 10, -4 },
{ 123058, 10, -4 },
{ 117688, 10, -4 },
{ 60357, 10, -4 },
{ 94998, 10, -4 },
{ 103659, 10, -4 },
{ 126348, 10, -4 },
{ 131718, 10, -4 },
{ 114397, 10, -4 },
{ 97077, 10, -4 },
{ 19441, 10, -4 },
{ 23426, 10, -4 },
{ 11951, 10, -4 },
{ 654, 10, -3 },
{ 2554, 10, -4 },
{ 3291, 10, -4 },
{ 866, 10, -3 },
{ 4001, 10, -3 },
{ 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 },
{ 9767, 10, -3 },
{ 6767, 10, -3 },
{ 11267, 10, -3 },
{ 6767, 10, -3 },
{ 10267, 10, -3 },
{ 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 },
{ 8767, 10, -3 },
{ 9767, 10, -3 },
{ 8267, 10, -3 },
{ 10267, 10, -3 },
{ 7267, 10, -3 },
{ 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 },
{ 612, 10, -2 },
{ 212, 10, -2 },
{ 1, 10, 0 },
{ 393, 10, -2 },
{ 162, 10, -2 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 81844, 10, -4 },
{ 88747, 10, -4 },
{ 9457, 10, -3 },
{ 88496, 10, -4 },
{ 81593, 10, -4 },
{ 9957, 10, -3 },
{ 10887, 10, -3 },
{ 10077, 10, -3 },
{ 6147, 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,
wedge-down
},
aid1 {
22,
23,
24,
25,
26,
31,
32,
36,
45,
52,
53,
54,
55,
56,
57,
59,
60,
61,
62,
65
},
aid2 {
38,
40,
69,
41,
70,
75,
49,
1,
50,
1,
6,
7,
58,
8,
6,
12,
13,
63,
14,
21
}
}
}
}
}
},
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 { 188, 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 21
},
{
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 11
},
{
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 11
},
{
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 '00000371F07E3E000000000000000000000000000000000000003468
C1820000000000C00000001E00100800000F3CF180070208004006008802A0D208020000002000
00000881C0004813101600810422400005B0000F0103EEEEFCCF8000000000000000C000060000
300000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
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;(2S)-2-aminopentanedioic acid"
},
{
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 "(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;(2S)-2-aminopentanedioic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
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;(2S)-2-aminopentanedioic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
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;(2S)-2-aminopentanedioic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
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;(2S)-2-azanylpentanedioic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
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;(2S)-2-aminoglutaric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C42H62O16.C5H9NO4/c1-37(2)21-8-11-42(7)31(20(43)1
6-18-19-17-39(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;
6-3(5(9)10)1-2-4(7)8/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,
52)(H,53,54);3H,1-2,6H2,(H,7,8)(H,9,10)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,2
9-,30+,31+,34-,35-,38+,39-,40-,41+,42+;3-/m00/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "QYWGNSVYKRRFPF-RIXPHNNRSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "969.45694365"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C47H71NO20"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "970.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
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.C(CC(=O)O)C(C(=O)O
)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
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.C(CC(=O)O)[C@@H]
(C(=O)O)N"
},
{
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 { 368, 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 "969.45694365"
}
},
count {
heavy-atom 68,
atom-chiral 20,
atom-chiral-def 20,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}