PC-Compounds ::= {
{
id {
id cid 60196360
},
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
},
element {
na,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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
},
charge {
{
aid 1,
value 1
},
{
aid 11,
value -1
}
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
5,
5,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
18,
18,
19,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
34,
34,
34,
35,
35,
36,
36,
36,
37,
37,
37,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
45,
45,
45,
46,
46,
46,
48,
48,
49,
49,
50,
50,
51,
51,
51,
52,
53,
53,
55,
55,
56,
56,
57,
57,
57,
58
},
aid2 {
11,
32,
48,
33,
48,
51,
47,
106,
47,
49,
53,
50,
111,
52,
112,
53,
57,
54,
54,
55,
117,
56,
118,
58,
119,
59,
120,
59,
20,
21,
23,
34,
20,
22,
30,
36,
33,
60,
26,
29,
37,
24,
25,
61,
25,
62,
63,
32,
42,
43,
64,
65,
27,
38,
28,
39,
66,
31,
40,
45,
31,
67,
68,
35,
69,
70,
71,
72,
35,
73,
38,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
41,
86,
87,
44,
88,
89,
44,
46,
47,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
49,
104,
50,
105,
52,
107,
52,
54,
108,
109,
55,
110,
56,
113,
58,
114,
58,
59,
115,
116
},
order {
ionic,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
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
}
},
stereo {
tetrahedral {
center 18,
above 20,
top 23,
bottom 21,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 20,
top 30,
bottom 22,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 18,
top 19,
bottom 33,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 18,
top 26,
bottom 29,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 19,
top 24,
bottom 25,
below 61,
parity any,
type tetrahedral
},
tetrahedral {
center 27,
above 26,
top 28,
bottom 39,
below 66,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 27,
top 31,
bottom 40,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 2,
top 35,
bottom 24,
below 73,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 39,
top 44,
bottom 46,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 2,
top 4,
bottom 49,
below 104,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 7,
top 48,
bottom 50,
below 105,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 8,
top 52,
bottom 49,
below 107,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 4,
top 52,
bottom 54,
below 108,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 9,
top 50,
bottom 51,
below 109,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 7,
top 55,
bottom 10,
below 110,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 13,
top 53,
bottom 56,
below 113,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 14,
top 58,
bottom 55,
below 114,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 10,
top 58,
bottom 59,
below 115,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 15,
top 56,
bottom 57,
below 116,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 55011, 10, -4 },
{ 54641, 10, -4 },
{ 62038, 10, -4 },
{ 47173, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 80972, 10, -4 },
{ 72211, 10, -4 },
{ 72331, 10, -4 },
{ 80934, 10, -4 },
{ 81211, 10, -4 },
{ 90092, 10, -4 },
{ 81337, 10, -4 },
{ 90212, 10, -4 },
{ 72254, 10, -4 },
{ 72053, 10, -4 },
{ 81013, 10, -4 },
{ 90014, 10, -4 },
{ 62712, 10, -4 },
{ 90054, 10, -4 },
{ 71962, 10, -4 },
{ 63652, 10, -4 },
{ 90813, 10, -4 },
{ 62586, 10, -4 },
{ 6357, 10, -3 },
{ 90788, 10, -4 },
{ 63613, 10, -4 },
{ 62514, 10, -4 },
{ 81055, 10, -4 },
{ 62305, 10, -4 },
{ 91337, 10, -4 },
{ 86404, 10, -4 },
{ 71638, 10, -4 },
{ 89615, 10, -4 },
{ 52306, 10, -4 },
{ 57172, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 79676, 10, -4 },
{ 86605, 10, -4 },
{ 96212, 10, -4 },
{ 92114, 10, -4 },
{ 9237, 10, -3 },
{ 96308, 10, -4 },
{ 64792, 10, -4 },
{ 92082, 10, -4 },
{ 96127, 10, -4 },
{ 60689, 10, -4 },
{ 56591, 10, -4 },
{ 96159, 10, -4 },
{ 92167, 10, -4 },
{ 77337, 10, -4 },
{ 91914, 10, -4 },
{ 96915, 10, -4 },
{ 89713, 10, -4 },
{ 5649, 10, -3 },
{ 60428, 10, -4 },
{ 6669, 10, -3 },
{ 58212, 10, -4 },
{ 60449, 10, -4 },
{ 89735, 10, -4 },
{ 96898, 10, -4 },
{ 91841, 10, -4 },
{ 58232, 10, -4 },
{ 56386, 10, -4 },
{ 60536, 10, -4 },
{ 8716, 10, -3 },
{ 83168, 10, -4 },
{ 91384, 10, -4 },
{ 97536, 10, -4 },
{ 91289, 10, -4 },
{ 81058, 10, -4 },
{ 89545, 10, -4 },
{ 91749, 10, -4 },
{ 75593, 10, -4 },
{ 6761, 10, -3 },
{ 92777, 10, -4 },
{ 94948, 10, -4 },
{ 86453, 10, -4 },
{ 52211, 10, -4 },
{ 46107, 10, -4 },
{ 52402, 10, -4 },
{ 63301, 10, -4 },
{ 68671, 10, -4 },
{ 58856, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 40611, 10, -4 },
{ 77331, 10, -4 },
{ 49272, 10, -4 },
{ 3732, 10, -3 },
{ 85991, 10, -4 },
{ 80622, 10, -4 },
{ 57932, 10, -4 },
{ 66592, 10, -4 },
{ 89282, 10, -4 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 }
},
y {
{ -2397, 10, -3 },
{ -2397, 10, -3 },
{ 17932, 10, -4 },
{ -2397, 10, -3 },
{ 81749, 10, -4 },
{ 72858, 10, -4 },
{ -4397, 10, -3 },
{ -5397, 10, -3 },
{ -4397, 10, -3 },
{ -5897, 10, -3 },
{ -2897, 10, -3 },
{ -1397, 10, -3 },
{ -5397, 10, -3 },
{ -7397, 10, -3 },
{ -8397, 10, -3 },
{ -8397, 10, -3 },
{ -6897, 10, -3 },
{ 23032, 10, -4 },
{ 7583, 10, -4 },
{ 17999, 10, -4 },
{ 33032, 10, -4 },
{ 234, 10, -3 },
{ 17999, 10, -4 },
{ -8509, 10, -4 },
{ 7583, 10, -4 },
{ 37999, 10, -4 },
{ 48413, 10, -4 },
{ 53725, 10, -4 },
{ 38136, 10, -4 },
{ 234, 10, -3 },
{ 48552, 10, -4 },
{ -1397, 10, -3 },
{ 22966, 10, -4 },
{ 24807, 10, -4 },
{ -8509, 10, -4 },
{ 12617, 10, -4 },
{ 31334, 10, -4 },
{ 32965, 10, -4 },
{ 53583, 10, -4 },
{ 64575, 10, -4 },
{ 64431, 10, -4 },
{ -8432, 10, -4 },
{ -1713, 10, -3 },
{ 69964, 10, -4 },
{ 58825, 10, -4 },
{ 64276, 10, -4 },
{ 73013, 10, -4 },
{ -2897, 10, -3 },
{ -3897, 10, -3 },
{ -4397, 10, -3 },
{ -2897, 10, -3 },
{ -3897, 10, -3 },
{ -5397, 10, -3 },
{ -2397, 10, -3 },
{ -5897, 10, -3 },
{ -6897, 10, -3 },
{ -6897, 10, -3 },
{ -7397, 10, -3 },
{ -7397, 10, -3 },
{ 13721, 10, -4 },
{ -718, 10, -4 },
{ 17009, 10, -4 },
{ 2386, 10, -3 },
{ 1771, 10, -4 },
{ 8715, 10, -4 },
{ 43994, 10, -4 },
{ 32291, 10, -4 },
{ 39173, 10, -4 },
{ 8201, 10, -4 },
{ 135, 10, -3 },
{ 47467, 10, -4 },
{ 54381, 10, -4 },
{ -1706, 10, -3 },
{ 18705, 10, -4 },
{ 25907, 10, -4 },
{ 30908, 10, -4 },
{ -7377, 10, -4 },
{ -14321, 10, -4 },
{ 17974, 10, -4 },
{ 15737, 10, -4 },
{ 7259, 10, -4 },
{ 25224, 10, -4 },
{ 30281, 10, -4 },
{ 37444, 10, -4 },
{ 36045, 10, -4 },
{ 54526, 10, -4 },
{ 47706, 10, -4 },
{ 63491, 10, -4 },
{ 70404, 10, -4 },
{ -14632, 10, -4 },
{ -8384, 10, -4 },
{ -2232, 10, -4 },
{ -20271, 10, -4 },
{ -22476, 10, -4 },
{ -13989, 10, -4 },
{ 74739, 10, -4 },
{ 74677, 10, -4 },
{ 53492, 10, -4 },
{ 61987, 10, -4 },
{ 64158, 10, -4 },
{ 70476, 10, -4 },
{ 64181, 10, -4 },
{ 58077, 10, -4 },
{ -2277, 10, -3 },
{ -3587, 10, -3 },
{ 8707, 10, -3 },
{ -4707, 10, -3 },
{ -2277, 10, -3 },
{ -3587, 10, -3 },
{ -5087, 10, -3 },
{ -5707, 10, -3 },
{ -5017, 10, -3 },
{ -6207, 10, -3 },
{ -7517, 10, -3 },
{ -6587, 10, -3 },
{ -7707, 10, -3 },
{ -4777, 10, -3 },
{ -7087, 10, -3 },
{ -8707, 10, -3 },
{ -8707, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wavy,
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 {
18,
19,
20,
21,
22,
27,
28,
32,
41,
48,
49,
50,
51,
52,
53,
55,
56,
57,
58
},
aid2 {
34,
36,
60,
37,
25,
66,
45,
2,
46,
2,
7,
8,
54,
9,
7,
13,
14,
59,
15
}
}
}
}
}
},
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 { 174, 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 16
},
{
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 7
},
{
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 7
},
{
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 '00000371F07C3E200000000000000000000000000000000000003468
C1820000000000C00000001A00000800000F14B080030208000006008802A0D208020000002000
0000080140004811101600010422400005A0000F0103CAECFCCF8000000000000000C000060000
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 "sodium;(2S,3S,4S,5R,6S)-6-[[(3S,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]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-tr
ihydroxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-carboxylate"
},
{
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 "sodium;(2S,3S,4S,5R,6S)-6-[[(3S,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]-5-[[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-t
rihydroxy-2-oxanyl]oxy]-3,4-dihydroxy-2-oxanecarboxylate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "sodium;(2S,3S,4S,5R,6S)
-6-[[(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6<
I>a,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]-5-[(2
R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyox
an-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "sodium;(2S,3S,4S,5R,6S)-6-[[(3S,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]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-tr
ihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "sodium;(2S,3S,4S,5R,6S)-6-[[(3S,6aR,6bS,8aS,11S,12aR,14aR,
14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxidanylidene-2,3,4a,5,6,7
,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3R,4S,5S,6S)-6-carbox
y-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxane-2-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "sodium;(2S,3S,4S,5R,6S)-6-[[(3S,6aR,6bS,8aS,11S,12aR,14aR,
14bS)-11-carboxy-14-keto-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,1
2,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-t
rihydroxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-carboxylate"
},
{
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.Na/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)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;/h16,
19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);/q;+1/p-1/t1
9-,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 "WRZYGPIFICWRCG-UIAZACTHSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "844.38573014"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C42H61NaO16"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "844.9"
},
{
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.[Na+]"
},
{
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(C5CC
[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.[Na+]"
},
{
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 { 27, 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 "844.38573014"
}
},
count {
heavy-atom 59,
atom-chiral 19,
atom-chiral-def 18,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}