PC-Compounds ::= {
{
id {
id cid 24848365
},
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
},
element {
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
},
charge {
{
aid 10,
value -1
},
{
aid 15,
value -1
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
12,
12,
13,
13,
14,
14,
15,
16,
17,
17,
17,
17,
18,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
33,
33,
33,
34,
34,
35,
35,
35,
36,
36,
36,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
44,
44,
44,
45,
45,
45,
47,
47,
48,
48,
49,
49,
50,
50,
50,
51,
52,
52,
54,
54,
55,
55,
56,
56,
56,
57
},
aid2 {
31,
47,
32,
47,
50,
46,
105,
46,
48,
52,
49,
110,
51,
111,
52,
56,
53,
53,
54,
116,
55,
117,
57,
118,
58,
58,
19,
20,
22,
33,
19,
21,
29,
35,
32,
59,
25,
28,
36,
23,
24,
60,
24,
61,
62,
31,
41,
42,
63,
64,
26,
37,
27,
38,
65,
30,
39,
44,
30,
66,
67,
34,
68,
69,
70,
71,
34,
72,
37,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
40,
85,
86,
43,
87,
88,
43,
45,
46,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
48,
103,
49,
104,
51,
106,
51,
53,
107,
108,
54,
109,
55,
112,
57,
113,
57,
58,
114,
115
},
order {
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,
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 17,
above 19,
top 22,
bottom 20,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 19,
top 29,
bottom 21,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 17,
top 18,
bottom 32,
below 59,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 17,
top 25,
bottom 28,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 18,
top 24,
bottom 23,
below 60,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 25,
top 27,
bottom 38,
below 65,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 26,
top 30,
bottom 39,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 1,
top 34,
bottom 23,
below 72,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 38,
top 43,
bottom 45,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 1,
top 3,
bottom 48,
below 103,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 6,
top 47,
bottom 49,
below 104,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 7,
top 51,
bottom 48,
below 106,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 3,
top 51,
bottom 53,
below 107,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 8,
top 49,
bottom 50,
below 108,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 6,
top 54,
bottom 9,
below 109,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 12,
top 52,
bottom 55,
below 112,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 13,
top 57,
bottom 54,
below 113,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 9,
top 57,
bottom 58,
below 114,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 14,
top 55,
bottom 56,
below 115,
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
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 46351, 10, -4 },
{ 45981, 10, -4 },
{ 53378, 10, -4 },
{ 38513, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 72312, 10, -4 },
{ 6355, 10, -3 },
{ 63671, 10, -4 },
{ 72273, 10, -4 },
{ 72551, 10, -4 },
{ 81431, 10, -4 },
{ 72677, 10, -4 },
{ 81552, 10, -4 },
{ 63594, 10, -4 },
{ 63393, 10, -4 },
{ 72353, 10, -4 },
{ 81354, 10, -4 },
{ 54051, 10, -4 },
{ 81394, 10, -4 },
{ 63301, 10, -4 },
{ 54992, 10, -4 },
{ 82153, 10, -4 },
{ 53926, 10, -4 },
{ 5491, 10, -3 },
{ 82128, 10, -4 },
{ 54953, 10, -4 },
{ 53854, 10, -4 },
{ 72395, 10, -4 },
{ 53645, 10, -4 },
{ 82676, 10, -4 },
{ 77743, 10, -4 },
{ 62978, 10, -4 },
{ 80955, 10, -4 },
{ 43646, 10, -4 },
{ 48512, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 71016, 10, -4 },
{ 79945, 10, -4 },
{ 87552, 10, -4 },
{ 83454, 10, -4 },
{ 8371, 10, -3 },
{ 87648, 10, -4 },
{ 56132, 10, -4 },
{ 83422, 10, -4 },
{ 87466, 10, -4 },
{ 52028, 10, -4 },
{ 47931, 10, -4 },
{ 87498, 10, -4 },
{ 83507, 10, -4 },
{ 68677, 10, -4 },
{ 83253, 10, -4 },
{ 88255, 10, -4 },
{ 81053, 10, -4 },
{ 4783, 10, -3 },
{ 51768, 10, -4 },
{ 5803, 10, -3 },
{ 49552, 10, -4 },
{ 51789, 10, -4 },
{ 81075, 10, -4 },
{ 88238, 10, -4 },
{ 83181, 10, -4 },
{ 49572, 10, -4 },
{ 47726, 10, -4 },
{ 51876, 10, -4 },
{ 78499, 10, -4 },
{ 74508, 10, -4 },
{ 82724, 10, -4 },
{ 88876, 10, -4 },
{ 82628, 10, -4 },
{ 72398, 10, -4 },
{ 80884, 10, -4 },
{ 83088, 10, -4 },
{ 66932, 10, -4 },
{ 5895, 10, -3 },
{ 84117, 10, -4 },
{ 86288, 10, -4 },
{ 77793, 10, -4 },
{ 4355, 10, -3 },
{ 37447, 10, -4 },
{ 43742, 10, -4 },
{ 54641, 10, -4 },
{ 6001, 10, -3 },
{ 50195, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 31951, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 2866, 10, -3 },
{ 77331, 10, -4 },
{ 71962, 10, -4 },
{ 49272, 10, -4 },
{ 57932, 10, -4 },
{ 80622, 10, -4 },
{ 85991, 10, -4 },
{ 68671, 10, -4 }
},
y {
{ -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 },
{ -1853, 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 },
{ -20272, 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 }
},
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 {
17,
18,
19,
20,
21,
26,
27,
31,
40,
47,
48,
49,
50,
51,
52,
54,
55,
56,
57
},
aid2 {
33,
35,
59,
36,
60,
65,
44,
1,
45,
1,
6,
7,
53,
8,
6,
12,
13,
58,
14
}
}
}
}
}
},
charge -2,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.07.16"
},
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 { 172, 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 6
},
{
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 5
},
{
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 '00000371F07C3E000000000000000000000000000000000000003468
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 "(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-carboxylato-4,5-dih
ydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-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 "(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-carboxylato-4,5-di
hydroxy-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 "(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-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 "(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-carboxylato-4,5-dih
ydroxyoxan-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 "(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-carboxyla
to-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(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 "(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-carboxylato-4,5-di
hydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-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/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/h16,19,2
1-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/p-2/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 "LPLVUJXQOOQHMX-QWBHMCJMSA-L"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "820.38813582"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C42H60O16-2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "820.9"
},
{
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"
},
{
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"
},
{
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 { 273, 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 "820.38813582"
}
},
count {
heavy-atom 58,
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 1,
tautomers -1
}
}
}