PC-Compounds ::= {
{
id {
id cid 71492580
},
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,
152,
153,
154
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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
}
},
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,
18,
19,
20,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
25,
26,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
39,
39,
40,
41,
41,
41,
42,
42,
43,
43,
43,
44,
44,
44,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
52,
52,
52,
53,
53,
53,
55,
55,
56,
56,
57,
57,
58,
58,
58,
59,
60,
60,
62,
62,
63,
63,
64,
64,
64,
65,
67,
67,
67,
67,
68,
68,
69,
69,
69,
71,
71,
72,
72,
72,
73,
73,
73
},
aid2 {
39,
55,
40,
55,
58,
54,
122,
54,
56,
60,
57,
127,
59,
128,
60,
64,
61,
131,
61,
62,
134,
63,
135,
65,
136,
66,
137,
66,
70,
74,
153,
74,
75,
154,
75,
70,
72,
146,
68,
147,
148,
71,
151,
152,
27,
28,
30,
41,
27,
29,
37,
43,
40,
76,
33,
36,
44,
31,
32,
77,
32,
78,
79,
39,
49,
50,
80,
81,
34,
45,
35,
46,
82,
38,
47,
52,
38,
83,
84,
42,
85,
86,
87,
88,
42,
89,
45,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
48,
102,
103,
51,
104,
105,
51,
53,
54,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
56,
120,
57,
121,
59,
123,
59,
61,
124,
125,
62,
126,
63,
129,
65,
130,
65,
66,
132,
133,
68,
69,
138,
139,
70,
140,
71,
141,
142,
143,
144,
73,
74,
145,
75,
149,
150
},
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,
single,
single,
double,
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,
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
}
},
stereo {
tetrahedral {
center 25,
above 27,
top 30,
bottom 28,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 27,
top 37,
bottom 29,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 25,
top 26,
bottom 40,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 25,
top 33,
bottom 36,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 26,
top 32,
bottom 31,
below 77,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 33,
top 35,
bottom 46,
below 82,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 34,
top 38,
bottom 47,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 1,
top 42,
bottom 31,
below 89,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 46,
top 51,
bottom 53,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 1,
top 3,
bottom 56,
below 120,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 6,
top 55,
bottom 57,
below 121,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 7,
top 59,
bottom 56,
below 123,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 3,
top 59,
bottom 61,
below 124,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 8,
top 57,
bottom 58,
below 125,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 6,
top 62,
bottom 9,
below 126,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 12,
top 60,
bottom 63,
below 129,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 13,
top 65,
bottom 62,
below 130,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 9,
top 65,
bottom 66,
below 132,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 14,
top 63,
bottom 64,
below 133,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 23,
top 67,
bottom 70,
below 140,
parity any,
type tetrahedral
},
tetrahedral {
center 72,
above 22,
top 73,
bottom 74,
below 145,
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,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154
},
conformers {
{
x {
{ 140348, 10, -4 },
{ 123397, 10, -4 },
{ 123027, 10, -4 },
{ 130424, 10, -4 },
{ 115559, 10, -4 },
{ 140348, 10, -4 },
{ 123027, 10, -4 },
{ 105707, 10, -4 },
{ 131687, 10, -4 },
{ 97046, 10, -4 },
{ 105707, 10, -4 },
{ 157668, 10, -4 },
{ 157668, 10, -4 },
{ 140348, 10, -4 },
{ 123027, 10, -4 },
{ 114367, 10, -4 },
{ 4001, 10, -3 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 3135, 10, -3 },
{ 57331, 10, -4 },
{ 65991, 10, -4 },
{ 149358, 10, -4 },
{ 140597, 10, -4 },
{ 140717, 10, -4 },
{ 14932, 10, -3 },
{ 149598, 10, -4 },
{ 158478, 10, -4 },
{ 149723, 10, -4 },
{ 158598, 10, -4 },
{ 14064, 10, -3 },
{ 14044, 10, -3 },
{ 1494, 10, -2 },
{ 1584, 10, -2 },
{ 131098, 10, -4 },
{ 15844, 10, -3 },
{ 140348, 10, -4 },
{ 132038, 10, -4 },
{ 1592, 10, -2 },
{ 130972, 10, -4 },
{ 131956, 10, -4 },
{ 159174, 10, -4 },
{ 131999, 10, -4 },
{ 1309, 10, -2 },
{ 149441, 10, -4 },
{ 130691, 10, -4 },
{ 159723, 10, -4 },
{ 15479, 10, -3 },
{ 140024, 10, -4 },
{ 158001, 10, -4 },
{ 120692, 10, -4 },
{ 125558, 10, -4 },
{ 131687, 10, -4 },
{ 131687, 10, -4 },
{ 123027, 10, -4 },
{ 114367, 10, -4 },
{ 114367, 10, -4 },
{ 140348, 10, -4 },
{ 105707, 10, -4 },
{ 149008, 10, -4 },
{ 149008, 10, -4 },
{ 131687, 10, -4 },
{ 140348, 10, -4 },
{ 123027, 10, -4 },
{ 48671, 10, -4 },
{ 48671, 10, -4 },
{ 57331, 10, -4 },
{ 4001, 10, -3 },
{ 57331, 10, -4 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 148062, 10, -4 },
{ 156991, 10, -4 },
{ 164598, 10, -4 },
{ 160501, 10, -4 },
{ 160756, 10, -4 },
{ 164694, 10, -4 },
{ 133179, 10, -4 },
{ 160468, 10, -4 },
{ 164513, 10, -4 },
{ 129075, 10, -4 },
{ 124977, 10, -4 },
{ 164545, 10, -4 },
{ 160553, 10, -4 },
{ 145723, 10, -4 },
{ 1603, 10, -2 },
{ 165301, 10, -4 },
{ 158099, 10, -4 },
{ 124876, 10, -4 },
{ 128814, 10, -4 },
{ 135077, 10, -4 },
{ 126599, 10, -4 },
{ 128835, 10, -4 },
{ 158121, 10, -4 },
{ 165284, 10, -4 },
{ 160228, 10, -4 },
{ 126618, 10, -4 },
{ 124772, 10, -4 },
{ 128923, 10, -4 },
{ 155546, 10, -4 },
{ 151554, 10, -4 },
{ 159771, 10, -4 },
{ 165923, 10, -4 },
{ 159675, 10, -4 },
{ 149444, 10, -4 },
{ 157931, 10, -4 },
{ 160135, 10, -4 },
{ 143979, 10, -4 },
{ 135996, 10, -4 },
{ 161163, 10, -4 },
{ 163335, 10, -4 },
{ 154839, 10, -4 },
{ 120597, 10, -4 },
{ 114493, 10, -4 },
{ 120788, 10, -4 },
{ 131687, 10, -4 },
{ 137057, 10, -4 },
{ 127242, 10, -4 },
{ 128397, 10, -4 },
{ 114367, 10, -4 },
{ 108998, 10, -4 },
{ 145717, 10, -4 },
{ 117658, 10, -4 },
{ 105707, 10, -4 },
{ 154377, 10, -4 },
{ 149008, 10, -4 },
{ 91677, 10, -4 },
{ 126318, 10, -4 },
{ 134978, 10, -4 },
{ 157668, 10, -4 },
{ 163038, 10, -4 },
{ 145717, 10, -4 },
{ 128397, 10, -4 },
{ 4655, 10, -3 },
{ 42565, 10, -4 },
{ 5404, 10, -3 },
{ 59451, 10, -4 },
{ 63437, 10, -4 },
{ 5521, 10, -3 },
{ 51225, 10, -4 },
{ 28059, 10, -4 },
{ 3135, 10, -3 },
{ 627, 10, -2 },
{ 57331, 10, -4 },
{ 2481, 10, -3 },
{ 28796, 10, -4 },
{ 65991, 10, -4 },
{ 7136, 10, -3 },
{ 0, 10, 0 },
{ 866, 10, -3 }
},
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 },
{ 7052, 10, -3 },
{ 8052, 10, -3 },
{ 9552, 10, -3 },
{ 5552, 10, -3 },
{ 7052, 10, -3 },
{ 8552, 10, -3 },
{ 8052, 10, -3 },
{ 11552, 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 },
{ 9552, 10, -3 },
{ 8552, 10, -3 },
{ 10052, 10, -3 },
{ 8052, 10, -3 },
{ 11052, 10, -3 },
{ 8052, 10, -3 },
{ 7052, 10, -3 },
{ 8552, 10, -3 },
{ 6552, 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 },
{ 101346, 10, -4 },
{ 94443, 10, -4 },
{ 8862, 10, -3 },
{ 94694, 10, -4 },
{ 101597, 10, -4 },
{ 116346, 10, -4 },
{ 109443, 10, -4 },
{ 7742, 10, -3 },
{ 9172, 10, -3 },
{ 8362, 10, -3 },
{ 7432, 10, -3 },
{ 64694, 10, -4 },
{ 71597, 10, -4 },
{ 12172, 10, -3 },
{ 11242, 10, -3 },
{ 8362, 10, -3 },
{ 5242, 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,
wavy
},
aid1 {
25,
26,
27,
28,
29,
34,
35,
39,
48,
55,
56,
57,
58,
59,
60,
62,
63,
64,
65,
68,
72
},
aid2 {
41,
43,
76,
44,
77,
82,
52,
1,
53,
1,
6,
7,
61,
8,
6,
12,
13,
66,
14,
23,
73
}
}
}
}
}
},
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 { 203, 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 23
},
{
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 13
},
{
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 15
},
{
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 '00000371F07F3E000000000000000000000000000000000000003468
C1820000000000C00000001E00100800000F3CF18007020802C006008802A1D218020000002000
00000881C8004813501E00812436400007B6009F0103DBEDFCCF8000000000000000C000060000
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;2-(2,5-diaminopentanoylamino)butanedioic 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;2-[(2,5-diamino-1-oxopentyl)amino]butanedioic 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;2-(2,5-diaminopentanoylamino)butanedioic 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;2-(2,5-diaminopentanoylamino)butanedioic 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;2-[2,5-bis(azanyl)pentanoylamino]butanedioic 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;2-(2,5-diaminopentanoylamino)succinic 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.C9H17N3O5/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)5
5-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)5
0;10-3-1-2-5(11)8(15)12-6(9(16)17)4-7(13)14/h16,19,21-31,34-35,44-48H,8-15,17H
2,1-7H3,(H,49,50)(H,51,52)(H,53,54);5-6H,1-4,10-11H2,(H,12,15)(H,13,14)(H,16,1
7)/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 "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "DKICEUGAPVJMEB-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 "1069.52060654"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C51H79N3O21"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1070.2"
},
{
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(C(=O)NC(CC(=O
)O)C(=O)O)N)CN"
},
{
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(C(=O)NC(CC(
=O)O)C(=O)O)N)CN"
},
{
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 { 423, 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 "1069.52060654"
}
},
count {
heavy-atom 75,
atom-chiral 21,
atom-chiral-def 19,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}