PC-Compounds ::= {
{
id {
id cid 71494853
},
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
},
element {
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,
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
}
},
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,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
23,
24,
24,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
37,
37,
38,
39,
39,
39,
40,
40,
41,
41,
41,
42,
42,
42,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
50,
50,
50,
51,
51,
51,
53,
53,
54,
54,
55,
55,
56,
56,
56,
57,
58,
58,
60,
60,
61,
61,
62,
62,
62,
63,
65,
65,
65,
65,
66,
66,
66,
67,
67,
68,
68
},
aid2 {
37,
53,
38,
53,
56,
52,
117,
52,
54,
58,
55,
122,
57,
123,
58,
62,
59,
126,
59,
60,
129,
61,
130,
63,
131,
64,
132,
64,
69,
142,
69,
67,
140,
141,
68,
70,
70,
143,
144,
70,
145,
146,
25,
26,
28,
39,
25,
27,
35,
41,
38,
71,
31,
34,
42,
29,
30,
72,
30,
73,
74,
37,
47,
48,
75,
76,
32,
43,
33,
44,
77,
36,
45,
50,
36,
78,
79,
40,
80,
81,
82,
83,
40,
84,
43,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
46,
97,
98,
49,
99,
100,
49,
51,
52,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
54,
115,
55,
116,
57,
118,
57,
59,
119,
120,
60,
121,
61,
124,
63,
125,
63,
64,
127,
128,
66,
67,
133,
134,
68,
135,
136,
69,
137,
138,
139
},
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,
double,
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,
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
}
},
stereo {
tetrahedral {
center 23,
above 25,
top 28,
bottom 26,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 25,
top 35,
bottom 27,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 23,
top 24,
bottom 38,
below 71,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 23,
top 31,
bottom 34,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 24,
top 30,
bottom 29,
below 72,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 31,
top 33,
bottom 44,
below 77,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 32,
top 36,
bottom 45,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 1,
top 40,
bottom 29,
below 84,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 44,
top 49,
bottom 51,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 1,
top 3,
bottom 54,
below 115,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 6,
top 53,
bottom 55,
below 116,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 7,
top 57,
bottom 54,
below 118,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 3,
top 57,
bottom 59,
below 119,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 8,
top 55,
bottom 56,
below 120,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 6,
top 60,
bottom 9,
below 121,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 12,
top 58,
bottom 61,
below 124,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 13,
top 63,
bottom 60,
below 125,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 9,
top 63,
bottom 64,
below 127,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 14,
top 61,
bottom 62,
below 128,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 19,
top 65,
bottom 69,
below 137,
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
},
conformers {
{
x {
{ 123048, 10, -4 },
{ 106098, 10, -4 },
{ 105728, 10, -4 },
{ 113125, 10, -4 },
{ 9826, 10, -3 },
{ 123048, 10, -4 },
{ 105728, 10, -4 },
{ 88407, 10, -4 },
{ 114388, 10, -4 },
{ 79747, 10, -4 },
{ 88407, 10, -4 },
{ 140369, 10, -4 },
{ 140369, 10, -4 },
{ 123048, 10, -4 },
{ 105728, 10, -4 },
{ 97068, 10, -4 },
{ 48671, 10, -4 },
{ 4001, 10, -3 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 2269, 10, -3 },
{ 132059, 10, -4 },
{ 123298, 10, -4 },
{ 123418, 10, -4 },
{ 13202, 10, -3 },
{ 132298, 10, -4 },
{ 141178, 10, -4 },
{ 132424, 10, -4 },
{ 141299, 10, -4 },
{ 123341, 10, -4 },
{ 12314, 10, -3 },
{ 1321, 10, -2 },
{ 141101, 10, -4 },
{ 113798, 10, -4 },
{ 141141, 10, -4 },
{ 123048, 10, -4 },
{ 114739, 10, -4 },
{ 1419, 10, -2 },
{ 113673, 10, -4 },
{ 114657, 10, -4 },
{ 141875, 10, -4 },
{ 1147, 10, -2 },
{ 113601, 10, -4 },
{ 132142, 10, -4 },
{ 113392, 10, -4 },
{ 142423, 10, -4 },
{ 13749, 10, -3 },
{ 122725, 10, -4 },
{ 140702, 10, -4 },
{ 103393, 10, -4 },
{ 108259, 10, -4 },
{ 114388, 10, -4 },
{ 114388, 10, -4 },
{ 105728, 10, -4 },
{ 97068, 10, -4 },
{ 97068, 10, -4 },
{ 123048, 10, -4 },
{ 88407, 10, -4 },
{ 131709, 10, -4 },
{ 131709, 10, -4 },
{ 114388, 10, -4 },
{ 123048, 10, -4 },
{ 105728, 10, -4 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 4001, 10, -3 },
{ 1403, 10, -3 },
{ 130763, 10, -4 },
{ 139692, 10, -4 },
{ 147299, 10, -4 },
{ 143201, 10, -4 },
{ 143457, 10, -4 },
{ 147395, 10, -4 },
{ 115879, 10, -4 },
{ 143169, 10, -4 },
{ 147213, 10, -4 },
{ 111775, 10, -4 },
{ 107678, 10, -4 },
{ 147245, 10, -4 },
{ 143254, 10, -4 },
{ 128424, 10, -4 },
{ 143, 10, -1 },
{ 148002, 10, -4 },
{ 1408, 10, -2 },
{ 107577, 10, -4 },
{ 111515, 10, -4 },
{ 117777, 10, -4 },
{ 109299, 10, -4 },
{ 111536, 10, -4 },
{ 140822, 10, -4 },
{ 147985, 10, -4 },
{ 142928, 10, -4 },
{ 109319, 10, -4 },
{ 107473, 10, -4 },
{ 111623, 10, -4 },
{ 138246, 10, -4 },
{ 134255, 10, -4 },
{ 142471, 10, -4 },
{ 148623, 10, -4 },
{ 142376, 10, -4 },
{ 132145, 10, -4 },
{ 140632, 10, -4 },
{ 142836, 10, -4 },
{ 126679, 10, -4 },
{ 118697, 10, -4 },
{ 143864, 10, -4 },
{ 146035, 10, -4 },
{ 13754, 10, -3 },
{ 103297, 10, -4 },
{ 97194, 10, -4 },
{ 103489, 10, -4 },
{ 114388, 10, -4 },
{ 119757, 10, -4 },
{ 109942, 10, -4 },
{ 111097, 10, -4 },
{ 97068, 10, -4 },
{ 91698, 10, -4 },
{ 128418, 10, -4 },
{ 100358, 10, -4 },
{ 88407, 10, -4 },
{ 137078, 10, -4 },
{ 131709, 10, -4 },
{ 74378, 10, -4 },
{ 109019, 10, -4 },
{ 117679, 10, -4 },
{ 140369, 10, -4 },
{ 145738, 10, -4 },
{ 128418, 10, -4 },
{ 111097, 10, -4 },
{ 33471, 10, -4 },
{ 37456, 10, -4 },
{ 20569, 10, -4 },
{ 16584, 10, -4 },
{ 25981, 10, -4 },
{ 2481, 10, -3 },
{ 28796, 10, -4 },
{ 1732, 10, -3 },
{ 2269, 10, -3 },
{ 5404, 10, -3 },
{ 5369, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -3 },
{ 28059, 10, -4 }
},
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 },
{ 10517, 10, -3 },
{ 12017, 10, -3 },
{ 11017, 10, -3 },
{ 7517, 10, -3 },
{ 6017, 10, -3 },
{ 6017, 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 },
{ 9517, 10, -3 },
{ 9017, 10, -3 },
{ 10517, 10, -3 },
{ 8017, 10, -3 },
{ 11017, 10, -3 },
{ 6517, 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 },
{ 89344, 10, -4 },
{ 96247, 10, -4 },
{ 95996, 10, -4 },
{ 89093, 10, -4 },
{ 10207, 10, -3 },
{ 74344, 10, -4 },
{ 81247, 10, -4 },
{ 10707, 10, -3 },
{ 11637, 10, -3 },
{ 10827, 10, -3 },
{ 5397, 10, -3 },
{ 6327, 10, -3 },
{ 5397, 10, -3 },
{ 6327, 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 {
23,
24,
25,
26,
27,
32,
33,
37,
46,
53,
54,
55,
56,
57,
58,
60,
61,
62,
63,
67
},
aid2 {
39,
41,
71,
42,
72,
77,
50,
1,
51,
1,
6,
7,
59,
8,
6,
12,
13,
64,
14,
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 191, 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 20
},
{
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 12
},
{
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 12
},
{
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 '00000371F07FBE000000000000000000000000000000000000003468
C1820000000000C00000001E00100800000F3CF18007030802400600A802A0D22C020000012000
00000881C0004813101600810422400005B0000F0103DAFDFCCF8000000000000000C000060000
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-amino-5-guanidino-pentanoic 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-amino-5-(diaminomethylideneamino)pentanoic 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-amino-5-(diaminomethylideneamino)pentanoic 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-amino-5-(diaminomethylideneamino)pentanoic 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-azanyl-5-[bis(azanyl)methylideneamino]pentanoic 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-amino-5-guanidino-valeric 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.C6H14N4O2/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;7-4(5(11)12)2-1-3-10-6(8)9/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,5
0)(H,51,52)(H,53,54);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/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 "PPWNUKBQIWUSEA-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 "996.51546159"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C48H76N4O18"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "997.1"
},
{
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(C(=O)O)N)CN=C
(N)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(C(=O)O)N)CN
=C(N)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 { 395, 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 "996.51546159"
}
},
count {
heavy-atom 70,
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
}
}
}