PC-Compounds ::= {
{
id {
id cid 56836418
},
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 {
k,
k,
k,
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
},
charge {
{
aid 1,
value 1
},
{
aid 2,
value 1
},
{
aid 3,
value 1
},
{
aid 7,
value -1
},
{
aid 13,
value -1
},
{
aid 18,
value -1
}
}
},
bonds {
aid1 {
4,
4,
5,
6,
6,
7,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
15,
15,
16,
16,
17,
17,
18,
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
},
aid2 {
34,
50,
35,
50,
53,
49,
49,
51,
55,
52,
112,
54,
113,
55,
59,
56,
56,
57,
118,
58,
119,
60,
120,
61,
61,
22,
23,
25,
36,
22,
24,
32,
38,
35,
62,
28,
31,
39,
26,
27,
63,
27,
64,
65,
34,
44,
45,
66,
67,
29,
40,
30,
41,
68,
33,
42,
47,
33,
69,
70,
37,
71,
72,
73,
74,
37,
75,
40,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
43,
88,
89,
46,
90,
91,
46,
48,
49,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
51,
106,
52,
107,
54,
108,
54,
56,
109,
110,
57,
111,
58,
114,
60,
115,
60,
61,
116,
117
},
order {
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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 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 62,
parity any,
type tetrahedral
},
tetrahedral {
center 23,
above 20,
top 28,
bottom 31,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 21,
top 26,
bottom 27,
below 63,
parity any,
type tetrahedral
},
tetrahedral {
center 29,
above 28,
top 30,
bottom 41,
below 68,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 29,
top 33,
bottom 42,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 4,
top 37,
bottom 26,
below 75,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 41,
top 46,
bottom 48,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 4,
top 6,
bottom 51,
below 106,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 9,
top 50,
bottom 52,
below 107,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 10,
top 54,
bottom 51,
below 108,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 6,
top 54,
bottom 56,
below 109,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 11,
top 52,
bottom 53,
below 110,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 9,
top 12,
bottom 57,
below 111,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 15,
top 55,
bottom 58,
below 114,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 16,
top 60,
bottom 57,
below 115,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 12,
top 60,
bottom 61,
below 116,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 17,
top 58,
bottom 59,
below 117,
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 {
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 56905, 10, -4 },
{ 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 },
{ 77689, 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 },
{ 63301, 10, -4 },
{ 49272, 10, -4 },
{ 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 }
},
y {
{ -89651, 10, -4 },
{ -24651, 10, -4 },
{ 89651, 10, -4 },
{ -24651, 10, -4 },
{ 17252, 10, -4 },
{ -24651, 10, -4 },
{ 81068, 10, -4 },
{ 72178, 10, -4 },
{ -44651, 10, -4 },
{ -54651, 10, -4 },
{ -44651, 10, -4 },
{ -59651, 10, -4 },
{ -29651, 10, -4 },
{ -14651, 10, -4 },
{ -54651, 10, -4 },
{ -74651, 10, -4 },
{ -84651, 10, -4 },
{ -84651, 10, -4 },
{ -69651, 10, -4 },
{ 22352, 10, -4 },
{ 6903, 10, -4 },
{ 17318, 10, -4 },
{ 32352, 10, -4 },
{ 166, 10, -3 },
{ 17318, 10, -4 },
{ -9189, 10, -4 },
{ 6903, 10, -4 },
{ 37318, 10, -4 },
{ 47732, 10, -4 },
{ 53045, 10, -4 },
{ 37455, 10, -4 },
{ 166, 10, -3 },
{ 47871, 10, -4 },
{ -14651, 10, -4 },
{ 22285, 10, -4 },
{ 24126, 10, -4 },
{ -9189, 10, -4 },
{ 11936, 10, -4 },
{ 30653, 10, -4 },
{ 32285, 10, -4 },
{ 52902, 10, -4 },
{ 63894, 10, -4 },
{ 6375, 10, -3 },
{ -9112, 10, -4 },
{ -17811, 10, -4 },
{ 69283, 10, -4 },
{ 58144, 10, -4 },
{ 63596, 10, -4 },
{ 72332, 10, -4 },
{ -29651, 10, -4 },
{ -39651, 10, -4 },
{ -44651, 10, -4 },
{ -29651, 10, -4 },
{ -39651, 10, -4 },
{ -54651, 10, -4 },
{ -24651, 10, -4 },
{ -59651, 10, -4 },
{ -69651, 10, -4 },
{ -69651, 10, -4 },
{ -74651, 10, -4 },
{ -74651, 10, -4 },
{ 14198, 10, -4 },
{ -1399, 10, -4 },
{ 16328, 10, -4 },
{ 23179, 10, -4 },
{ 109, 10, -3 },
{ 8034, 10, -4 },
{ 43313, 10, -4 },
{ 3161, 10, -3 },
{ 38492, 10, -4 },
{ 7521, 10, -4 },
{ 67, 10, -3 },
{ 46787, 10, -4 },
{ 537, 10, -2 },
{ -1774, 10, -3 },
{ 18024, 10, -4 },
{ 25226, 10, -4 },
{ 30228, 10, -4 },
{ -8058, 10, -4 },
{ -15002, 10, -4 },
{ 17293, 10, -4 },
{ 15057, 10, -4 },
{ 6579, 10, -4 },
{ 24543, 10, -4 },
{ 296, 10, -2 },
{ 36763, 10, -4 },
{ 35364, 10, -4 },
{ 53845, 10, -4 },
{ 47026, 10, -4 },
{ 6281, 10, -3 },
{ 69723, 10, -4 },
{ -15312, 10, -4 },
{ -9065, 10, -4 },
{ -2912, 10, -4 },
{ -20952, 10, -4 },
{ -23156, 10, -4 },
{ -1467, 10, -3 },
{ 74058, 10, -4 },
{ 73997, 10, -4 },
{ 52811, 10, -4 },
{ 61306, 10, -4 },
{ 63478, 10, -4 },
{ 69795, 10, -4 },
{ 635, 10, -2 },
{ 57396, 10, -4 },
{ -23451, 10, -4 },
{ -45851, 10, -4 },
{ -47751, 10, -4 },
{ -23451, 10, -4 },
{ -36551, 10, -4 },
{ -51551, 10, -4 },
{ -57751, 10, -4 },
{ -50851, 10, -4 },
{ -62751, 10, -4 },
{ -75851, 10, -4 },
{ -66551, 10, -4 },
{ -77751, 10, -4 },
{ -48451, 10, -4 },
{ -71551, 10, -4 },
{ -87751, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wavy,
wedge-down,
wavy,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
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,
35,
39,
27,
68,
47,
4,
48,
4,
9,
10,
56,
11,
9,
15,
16,
61,
17
}
}
}
}
}
},
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 { 171, 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 5
},
{
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 4
},
{
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 '00000371F07C3E000060000000000000000000000000000000003468
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 "tripotassium;(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,
6aR,6bS,8aS,11S,12aR,14bS)-11-carboxylato-4,4,6a,6b,8a,11,14b-heptamethyl-14-o
xo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxylato
-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-car
boxylate"
},
{
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 "tripotassium;(2S,3S,4S,5R,6S)-6-[[(2S,3R,4S,5S,6S)-2-[[(3S
,6aR,6bS,8aS,11S,12aR,14bS)-11-carboxylato-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-carboxylat
o-4,5-dihydroxy-3-oxanyl]oxy]-3,4,5-trihydroxy-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 "tripotassium;(2S,3S,4S,5R,6
S)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,6
aR,6bS,8aS,11S,12aR
,14bS)-11-carboxylato-4,4,6a,6b,8a,11,1
4b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxylato-4,5-dihydroxyoxan-3-yl]
oxy-3,4,5-trihydroxyoxane-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 "tripotassium;(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,
6aR,6bS,8aS,11S,12aR,14bS)-11-carboxylato-4,4,6a,6b,8a,11,14b-heptamethyl-14-o
xo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxylato
-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-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 "tripotassium;(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,
6aR,6bS,8aS,11S,12aR,14bS)-11-carboxylato-4,4,6a,6b,8a,11,14b-heptamethyl-14-o
xidanylidene-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-c
arboxylato-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxyl
ate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "tripotassium;(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,
6aR,6bS,8aS,11S,12aR,14bS)-11-carboxylato-14-keto-4,4,6a,6b,8a,11,14b-heptamet
hyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxylat
o-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-ca
rboxylate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C42H62O16.3K/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;;;/h1
6,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);;;/q;3*+1/
p-3/t19-,21?,22-,23-,24-,25-,26-,27+,28-,29-,30+,31?,34+,35-,38+,39-,40-,41+,4
2+;;;/m0.../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ZXHXYXSTAYNRLQ-WFDDSYDNSA-K"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "936.2714302"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C42H59K3O16"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "937.2"
},
{
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.[K+].[K+]
.[K+]"
},
{
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)C4[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-].[K+].[K+].[K+]"
},
{
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 { 276, 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 "936.2714302"
}
},
count {
heavy-atom 61,
atom-chiral 19,
atom-chiral-def 17,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 4,
tautomers -1
}
}
}