PC-Compounds ::= {
{
id {
id cid 71492422
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
20,
21,
21,
21,
21,
22,
22,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
35,
36,
37,
37,
37,
38,
38,
39,
39,
39,
40,
40,
40,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
48,
48,
48,
49,
49,
49,
51,
51,
52,
52,
53,
53,
54,
54,
54,
55,
56,
56,
58,
58,
59,
59,
60,
60,
60,
61,
63,
63,
63,
63,
64,
64,
64,
65,
65,
65,
66,
66,
67,
67
},
aid2 {
35,
51,
36,
51,
54,
50,
115,
50,
52,
56,
53,
120,
55,
121,
56,
60,
57,
124,
57,
58,
127,
59,
128,
61,
129,
62,
130,
62,
68,
144,
68,
66,
140,
141,
67,
142,
143,
23,
24,
26,
37,
23,
25,
33,
39,
36,
69,
29,
32,
40,
27,
28,
70,
28,
71,
72,
35,
45,
46,
73,
74,
30,
41,
31,
42,
75,
34,
43,
48,
34,
76,
77,
38,
78,
79,
80,
81,
38,
82,
41,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
44,
95,
96,
47,
97,
98,
47,
49,
50,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
52,
113,
53,
114,
55,
116,
55,
57,
117,
118,
58,
119,
59,
122,
61,
123,
61,
62,
125,
126,
64,
65,
131,
132,
66,
133,
134,
67,
135,
136,
68,
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,
single,
single,
single,
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
}
},
stereo {
tetrahedral {
center 21,
above 23,
top 26,
bottom 24,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 23,
top 33,
bottom 25,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 21,
top 22,
bottom 36,
below 69,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 21,
top 29,
bottom 32,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 22,
top 28,
bottom 27,
below 70,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 29,
top 31,
bottom 42,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 30,
top 34,
bottom 43,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 1,
top 38,
bottom 27,
below 82,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 42,
top 47,
bottom 49,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 1,
top 3,
bottom 52,
below 113,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 6,
top 51,
bottom 53,
below 114,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 7,
top 55,
bottom 52,
below 116,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 3,
top 55,
bottom 57,
below 117,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 8,
top 53,
bottom 54,
below 118,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 6,
top 58,
bottom 9,
below 119,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 12,
top 56,
bottom 59,
below 122,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 13,
top 61,
bottom 58,
below 123,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 9,
top 61,
bottom 62,
below 125,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 14,
top 59,
bottom 60,
below 126,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 19,
top 64,
bottom 68,
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
},
conformers {
{
x {
{ 115134, 10, -4 },
{ 98183, 10, -4 },
{ 97813, 10, -4 },
{ 10521, 10, -3 },
{ 90346, 10, -4 },
{ 115134, 10, -4 },
{ 97813, 10, -4 },
{ 80493, 10, -4 },
{ 106473, 10, -4 },
{ 71832, 10, -4 },
{ 80493, 10, -4 },
{ 132454, 10, -4 },
{ 132454, 10, -4 },
{ 115134, 10, -4 },
{ 97813, 10, -4 },
{ 89153, 10, -4 },
{ 40747, 10, -4 },
{ 32087, 10, -4 },
{ 14766, 10, -4 },
{ 6106, 10, -4 },
{ 124144, 10, -4 },
{ 115383, 10, -4 },
{ 115503, 10, -4 },
{ 124106, 10, -4 },
{ 124384, 10, -4 },
{ 133264, 10, -4 },
{ 124509, 10, -4 },
{ 133384, 10, -4 },
{ 115426, 10, -4 },
{ 115226, 10, -4 },
{ 124186, 10, -4 },
{ 133186, 10, -4 },
{ 105884, 10, -4 },
{ 133226, 10, -4 },
{ 115134, 10, -4 },
{ 106824, 10, -4 },
{ 133986, 10, -4 },
{ 105758, 10, -4 },
{ 106742, 10, -4 },
{ 13396, 10, -3 },
{ 106785, 10, -4 },
{ 105686, 10, -4 },
{ 124227, 10, -4 },
{ 105477, 10, -4 },
{ 134509, 10, -4 },
{ 129576, 10, -4 },
{ 11481, 10, -3 },
{ 132787, 10, -4 },
{ 95478, 10, -4 },
{ 100344, 10, -4 },
{ 106473, 10, -4 },
{ 106473, 10, -4 },
{ 97813, 10, -4 },
{ 89153, 10, -4 },
{ 89153, 10, -4 },
{ 115134, 10, -4 },
{ 80493, 10, -4 },
{ 123794, 10, -4 },
{ 123794, 10, -4 },
{ 106473, 10, -4 },
{ 115134, 10, -4 },
{ 97813, 10, -4 },
{ 14766, 10, -4 },
{ 23426, 10, -4 },
{ 14766, 10, -4 },
{ 23426, 10, -4 },
{ 6106, 10, -4 },
{ 32087, 10, -4 },
{ 122848, 10, -4 },
{ 131777, 10, -4 },
{ 139384, 10, -4 },
{ 135287, 10, -4 },
{ 135542, 10, -4 },
{ 13948, 10, -3 },
{ 107965, 10, -4 },
{ 135254, 10, -4 },
{ 139299, 10, -4 },
{ 103861, 10, -4 },
{ 99763, 10, -4 },
{ 139331, 10, -4 },
{ 135339, 10, -4 },
{ 120509, 10, -4 },
{ 135086, 10, -4 },
{ 140087, 10, -4 },
{ 132885, 10, -4 },
{ 99662, 10, -4 },
{ 1036, 10, -2 },
{ 109863, 10, -4 },
{ 101385, 10, -4 },
{ 103621, 10, -4 },
{ 132907, 10, -4 },
{ 14007, 10, -3 },
{ 135014, 10, -4 },
{ 101404, 10, -4 },
{ 99558, 10, -4 },
{ 103709, 10, -4 },
{ 130332, 10, -4 },
{ 12634, 10, -3 },
{ 134557, 10, -4 },
{ 140709, 10, -4 },
{ 134461, 10, -4 },
{ 12423, 10, -3 },
{ 132717, 10, -4 },
{ 134921, 10, -4 },
{ 118765, 10, -4 },
{ 110782, 10, -4 },
{ 135949, 10, -4 },
{ 138121, 10, -4 },
{ 129626, 10, -4 },
{ 95383, 10, -4 },
{ 89279, 10, -4 },
{ 95574, 10, -4 },
{ 106473, 10, -4 },
{ 111843, 10, -4 },
{ 102028, 10, -4 },
{ 103183, 10, -4 },
{ 89153, 10, -4 },
{ 83784, 10, -4 },
{ 120503, 10, -4 },
{ 92444, 10, -4 },
{ 80493, 10, -4 },
{ 129163, 10, -4 },
{ 123794, 10, -4 },
{ 66463, 10, -4 },
{ 101104, 10, -4 },
{ 109764, 10, -4 },
{ 132454, 10, -4 },
{ 137824, 10, -4 },
{ 120503, 10, -4 },
{ 103183, 10, -4 },
{ 12646, 10, -4 },
{ 866, 10, -3 },
{ 25547, 10, -4 },
{ 29532, 10, -4 },
{ 16887, 10, -4 },
{ 20872, 10, -4 },
{ 18057, 10, -4 },
{ 3985, 10, -4 },
{ 0, 10, 0 },
{ 9397, 10, -4 },
{ 14766, 10, -4 },
{ 736, 10, -4 },
{ 11475, 10, -4 },
{ 46116, 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 },
{ 10112, 10, -3 },
{ 11612, 10, -3 },
{ 10612, 10, -3 },
{ 6112, 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 },
{ 8612, 10, -3 },
{ 9112, 10, -3 },
{ 7612, 10, -3 },
{ 10112, 10, -3 },
{ 7112, 10, -3 },
{ 10612, 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 },
{ 91946, 10, -4 },
{ 85043, 10, -4 },
{ 85294, 10, -4 },
{ 92197, 10, -4 },
{ 70294, 10, -4 },
{ 77197, 10, -4 },
{ 9802, 10, -3 },
{ 76946, 10, -4 },
{ 70043, 10, -4 },
{ 10302, 10, -3 },
{ 11232, 10, -3 },
{ 5802, 10, -3 },
{ 5802, 10, -3 },
{ 10422, 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 {
21,
22,
23,
24,
25,
30,
31,
35,
44,
51,
52,
53,
54,
55,
56,
58,
59,
60,
61,
66
},
aid2 {
37,
39,
69,
40,
70,
75,
48,
1,
49,
1,
6,
7,
57,
8,
6,
12,
13,
62,
14,
19
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 184, 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 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 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 '00000371F07F3E000000000000000000000000000000000000003468
C1820000000000C00000001E00100800000F3CF180070208004006008802A0D208020000002000
00000881C0004813101600810422400005B0000F0103DAECFCCF8000000000000000C000060000
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;2,6-diaminohexanoic 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;2,6-diaminohexanoic
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;2,6-diaminohexanoic 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;2,6-diaminohexanoic
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;2,6-bis(azanyl)hexanoic 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;2,6-diaminohexanoic 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.C6H14N2O2/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;7-4-2-1-3-5(8)6(9)10/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,5
1,52)(H,53,54);5H,1-4,7-8H2,(H,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 "VXZZZKCZIPCTHH-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 "968.50931358"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C48H76N2O18"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "969.1"
},
{
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(CCN)CC(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(CCN)CC(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 { 356, 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 "968.50931358"
}
},
count {
heavy-atom 68,
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
}
}
}