PC-Compounds ::= {
{
id {
id cid 71492423
},
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
},
element {
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,
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,
20,
21,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
34,
34,
35,
36,
36,
36,
37,
37,
38,
38,
38,
39,
39,
39,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
47,
47,
47,
48,
48,
48,
50,
50,
51,
51,
52,
52,
53,
53,
53,
54,
55,
55,
57,
57,
58,
58,
59,
59,
59,
60,
62,
62,
62
},
aid2 {
34,
50,
35,
50,
53,
49,
110,
49,
51,
55,
52,
115,
54,
116,
55,
59,
56,
120,
56,
57,
122,
58,
123,
60,
124,
61,
125,
61,
63,
130,
63,
62,
128,
129,
22,
23,
25,
36,
22,
24,
32,
38,
35,
64,
28,
31,
39,
26,
27,
65,
27,
66,
67,
34,
44,
45,
68,
69,
29,
40,
30,
41,
70,
33,
42,
47,
33,
71,
72,
37,
73,
74,
75,
76,
37,
77,
40,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
43,
90,
91,
46,
92,
93,
46,
48,
49,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
51,
108,
52,
109,
54,
111,
54,
56,
112,
113,
57,
114,
58,
117,
60,
118,
60,
61,
119,
121,
63,
126,
127
},
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,
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
}
},
stereo {
tetrahedral {
center 20,
above 22,
top 25,
bottom 23,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 22,
top 32,
bottom 24,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 20,
top 21,
bottom 35,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 20,
top 28,
bottom 31,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 21,
top 27,
bottom 26,
below 65,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 28,
top 30,
bottom 41,
below 70,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 29,
top 33,
bottom 42,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 1,
top 37,
bottom 26,
below 77,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 41,
top 46,
bottom 48,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 1,
top 3,
bottom 51,
below 108,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 6,
top 50,
bottom 52,
below 109,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 7,
top 54,
bottom 51,
below 111,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 3,
top 54,
bottom 56,
below 112,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 8,
top 52,
bottom 53,
below 113,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 6,
top 57,
bottom 9,
below 114,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 12,
top 55,
bottom 58,
below 117,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 13,
top 60,
bottom 57,
below 118,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 9,
top 60,
bottom 61,
below 119,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 14,
top 58,
bottom 59,
below 121,
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
},
conformers {
{
x {
{ 105763, 10, -4 },
{ 88812, 10, -4 },
{ 88442, 10, -4 },
{ 95839, 10, -4 },
{ 80974, 10, -4 },
{ 105763, 10, -4 },
{ 88442, 10, -4 },
{ 71122, 10, -4 },
{ 97102, 10, -4 },
{ 62461, 10, -4 },
{ 71122, 10, -4 },
{ 123083, 10, -4 },
{ 123083, 10, -4 },
{ 105763, 10, -4 },
{ 88442, 10, -4 },
{ 79782, 10, -4 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 114773, 10, -4 },
{ 106012, 10, -4 },
{ 106132, 10, -4 },
{ 114735, 10, -4 },
{ 115012, 10, -4 },
{ 123893, 10, -4 },
{ 115138, 10, -4 },
{ 124013, 10, -4 },
{ 106055, 10, -4 },
{ 105854, 10, -4 },
{ 114814, 10, -4 },
{ 123815, 10, -4 },
{ 96513, 10, -4 },
{ 123855, 10, -4 },
{ 105763, 10, -4 },
{ 97453, 10, -4 },
{ 124614, 10, -4 },
{ 96387, 10, -4 },
{ 97371, 10, -4 },
{ 124589, 10, -4 },
{ 97414, 10, -4 },
{ 96315, 10, -4 },
{ 114856, 10, -4 },
{ 96106, 10, -4 },
{ 125138, 10, -4 },
{ 120204, 10, -4 },
{ 105439, 10, -4 },
{ 123416, 10, -4 },
{ 86107, 10, -4 },
{ 90973, 10, -4 },
{ 97102, 10, -4 },
{ 97102, 10, -4 },
{ 88442, 10, -4 },
{ 79782, 10, -4 },
{ 79782, 10, -4 },
{ 105763, 10, -4 },
{ 71122, 10, -4 },
{ 114423, 10, -4 },
{ 114423, 10, -4 },
{ 97102, 10, -4 },
{ 105763, 10, -4 },
{ 88442, 10, -4 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 113477, 10, -4 },
{ 122406, 10, -4 },
{ 130013, 10, -4 },
{ 125916, 10, -4 },
{ 126171, 10, -4 },
{ 130109, 10, -4 },
{ 98593, 10, -4 },
{ 125883, 10, -4 },
{ 129928, 10, -4 },
{ 9449, 10, -3 },
{ 90392, 10, -4 },
{ 12996, 10, -3 },
{ 125968, 10, -4 },
{ 111138, 10, -4 },
{ 125715, 10, -4 },
{ 130716, 10, -4 },
{ 123514, 10, -4 },
{ 90291, 10, -4 },
{ 94229, 10, -4 },
{ 100492, 10, -4 },
{ 92014, 10, -4 },
{ 9425, 10, -3 },
{ 123536, 10, -4 },
{ 130699, 10, -4 },
{ 125642, 10, -4 },
{ 92033, 10, -4 },
{ 90187, 10, -4 },
{ 94337, 10, -4 },
{ 120961, 10, -4 },
{ 116969, 10, -4 },
{ 125185, 10, -4 },
{ 131337, 10, -4 },
{ 12509, 10, -3 },
{ 114859, 10, -4 },
{ 123346, 10, -4 },
{ 12555, 10, -3 },
{ 109394, 10, -4 },
{ 101411, 10, -4 },
{ 126578, 10, -4 },
{ 128749, 10, -4 },
{ 120254, 10, -4 },
{ 86012, 10, -4 },
{ 79908, 10, -4 },
{ 86203, 10, -4 },
{ 97102, 10, -4 },
{ 102472, 10, -4 },
{ 92657, 10, -4 },
{ 93811, 10, -4 },
{ 79782, 10, -4 },
{ 74412, 10, -4 },
{ 111132, 10, -4 },
{ 83073, 10, -4 },
{ 71122, 10, -4 },
{ 119792, 10, -4 },
{ 114423, 10, -4 },
{ 91733, 10, -4 },
{ 57092, 10, -4 },
{ 100393, 10, -4 },
{ 123083, 10, -4 },
{ 128452, 10, -4 },
{ 111132, 10, -4 },
{ 93811, 10, -4 },
{ 26675, 10, -4 },
{ 18705, 10, -4 },
{ 3672, 10, -3 },
{ 3135, 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 },
{ 92195, 10, -4 },
{ 77195, 10, -4 },
{ 87195, 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 },
{ 92195, 10, -4 },
{ 87195, 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 },
{ 96945, 10, -4 },
{ 96945, 10, -4 },
{ 90295, 10, -4 },
{ 80995, 10, -4 },
{ 89095, 10, -4 }
},
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
},
aid1 {
20,
21,
22,
23,
24,
29,
30,
34,
43,
50,
51,
52,
53,
54,
55,
57,
58,
59,
60
},
aid2 {
36,
38,
64,
39,
65,
70,
47,
1,
48,
1,
6,
7,
56,
8,
6,
12,
13,
61,
14
}
}
}
}
}
},
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 { 177, 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 19
},
{
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 10
},
{
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 8
},
{
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
C1820000000000C00000001E00100800000F14F180070208004006008802A0D208020000002000
00000881C0004813101600010422400005A0000F0103CAECFCCF8000000000000000C000060000
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-aminoacetic 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-aminoacetic 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-aminoacetic 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-aminoacetic 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-azanylethanoic 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-aminoacetic 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.C2H5NO2/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;
3-1-2(4)5/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54
);1,3H2,(H,4,5)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,3
9-,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 "LOYRPKPNOAZZQK-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 "897.43581429"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C44H67NO18"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "898.0"
},
{
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(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(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 { 33, 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 "897.43581429"
}
},
count {
heavy-atom 63,
atom-chiral 19,
atom-chiral-def 19,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}