PC-Compounds ::= {
{
id {
id cid 70694056
},
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
},
element {
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,
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
},
charge {
{
aid 4,
value -1
},
{
aid 17,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
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,
59,
59
},
aid2 {
32,
48,
33,
48,
51,
47,
47,
49,
53,
50,
110,
52,
111,
53,
57,
54,
116,
54,
55,
117,
56,
120,
58,
121,
59,
122,
127,
128,
123,
124,
125,
126,
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,
106,
52,
54,
107,
108,
55,
109,
56,
112,
58,
113,
58,
59,
114,
115,
118,
119
},
order {
single,
single,
double,
single,
single,
single,
double,
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,
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
}
},
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 25,
bottom 24,
below 61,
parity counterclockwise,
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 1,
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 1,
top 3,
bottom 49,
below 104,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 6,
top 48,
bottom 50,
below 105,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 7,
top 52,
bottom 49,
below 106,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 3,
top 52,
bottom 54,
below 107,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 8,
top 50,
bottom 51,
below 108,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 6,
top 55,
bottom 9,
below 109,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 12,
top 53,
bottom 56,
below 112,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 13,
top 58,
bottom 55,
below 113,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 9,
top 58,
bottom 59,
below 114,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 14,
top 56,
bottom 57,
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,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128
},
conformers {
{
x {
{ 79811, 10, -4 },
{ 62861, 10, -4 },
{ 62491, 10, -4 },
{ 69888, 10, -4 },
{ 55023, 10, -4 },
{ 79811, 10, -4 },
{ 62491, 10, -4 },
{ 4517, 10, -3 },
{ 71151, 10, -4 },
{ 3651, 10, -3 },
{ 4517, 10, -3 },
{ 97132, 10, -4 },
{ 97132, 10, -4 },
{ 79811, 10, -4 },
{ 62491, 10, -4 },
{ 5369, 10, -4 },
{ 131158, 10, -4 },
{ 88822, 10, -4 },
{ 80061, 10, -4 },
{ 80181, 10, -4 },
{ 88783, 10, -4 },
{ 89061, 10, -4 },
{ 97941, 10, -4 },
{ 89187, 10, -4 },
{ 98062, 10, -4 },
{ 80104, 10, -4 },
{ 79903, 10, -4 },
{ 88863, 10, -4 },
{ 97864, 10, -4 },
{ 70561, 10, -4 },
{ 97904, 10, -4 },
{ 79811, 10, -4 },
{ 71502, 10, -4 },
{ 98663, 10, -4 },
{ 70436, 10, -4 },
{ 7142, 10, -3 },
{ 98638, 10, -4 },
{ 71463, 10, -4 },
{ 70364, 10, -4 },
{ 88905, 10, -4 },
{ 70155, 10, -4 },
{ 99186, 10, -4 },
{ 94253, 10, -4 },
{ 79488, 10, -4 },
{ 97465, 10, -4 },
{ 60156, 10, -4 },
{ 65022, 10, -4 },
{ 71151, 10, -4 },
{ 71151, 10, -4 },
{ 62491, 10, -4 },
{ 53831, 10, -4 },
{ 53831, 10, -4 },
{ 79811, 10, -4 },
{ 4517, 10, -3 },
{ 88472, 10, -4 },
{ 88472, 10, -4 },
{ 71151, 10, -4 },
{ 79811, 10, -4 },
{ 62491, 10, -4 },
{ 87526, 10, -4 },
{ 96455, 10, -4 },
{ 104062, 10, -4 },
{ 99964, 10, -4 },
{ 10022, 10, -3 },
{ 104158, 10, -4 },
{ 72642, 10, -4 },
{ 99932, 10, -4 },
{ 103976, 10, -4 },
{ 68538, 10, -4 },
{ 64441, 10, -4 },
{ 104008, 10, -4 },
{ 100017, 10, -4 },
{ 85187, 10, -4 },
{ 99763, 10, -4 },
{ 104765, 10, -4 },
{ 97563, 10, -4 },
{ 6434, 10, -3 },
{ 68278, 10, -4 },
{ 7454, 10, -3 },
{ 66062, 10, -4 },
{ 68299, 10, -4 },
{ 97585, 10, -4 },
{ 104748, 10, -4 },
{ 99691, 10, -4 },
{ 66082, 10, -4 },
{ 64236, 10, -4 },
{ 68386, 10, -4 },
{ 95009, 10, -4 },
{ 91018, 10, -4 },
{ 99234, 10, -4 },
{ 105386, 10, -4 },
{ 99139, 10, -4 },
{ 88908, 10, -4 },
{ 97395, 10, -4 },
{ 99599, 10, -4 },
{ 83442, 10, -4 },
{ 7546, 10, -3 },
{ 100627, 10, -4 },
{ 102798, 10, -4 },
{ 94303, 10, -4 },
{ 6006, 10, -3 },
{ 53957, 10, -4 },
{ 60252, 10, -4 },
{ 71151, 10, -4 },
{ 71151, 10, -4 },
{ 57122, 10, -4 },
{ 53831, 10, -4 },
{ 48461, 10, -4 },
{ 85181, 10, -4 },
{ 57122, 10, -4 },
{ 4517, 10, -3 },
{ 93841, 10, -4 },
{ 88472, 10, -4 },
{ 65782, 10, -4 },
{ 85181, 10, -4 },
{ 31141, 10, -4 },
{ 102501, 10, -4 },
{ 6037, 10, -3 },
{ 56385, 10, -4 },
{ 102501, 10, -4 },
{ 85181, 10, -4 },
{ 6786, 10, -3 },
{ 136527, 10, -4 },
{ 125788, 10, -4 },
{ 128058, 10, -4 },
{ 134258, 10, -4 },
{ 10739, 10, -4 },
{ 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 },
{ 81859, 10, -4 },
{ 8441, 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 },
{ 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 },
{ 419, 10, -2 },
{ 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 },
{ 1, 10, 0 },
{ 612, 10, -2 },
{ 3, 10, 0 },
{ 18926, 10, -4 },
{ 12023, 10, -4 },
{ 162, 10, -2 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 8751, 10, -3 },
{ 8131, 10, -3 },
{ 89779, 10, -4 },
{ 7904, 10, -3 },
{ 84959, 10, -4 },
{ 84959, 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 {
18,
19,
20,
21,
22,
27,
28,
32,
41,
48,
49,
50,
51,
52,
53,
55,
56,
57,
58
},
aid2 {
34,
36,
60,
37,
61,
66,
45,
1,
46,
1,
6,
7,
54,
8,
6,
12,
13,
59,
14
}
}
}
}
}
},
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 { 164, 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 9
},
{
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 6
},
{
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
C1820000000000C00000001A00100800000F14B080030208000006008802A0D208020000002000
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 "ammonium;(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3R
,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hyd
roxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,4a,6a,6b,9,9,12
a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-ca
rboxylate;hydrate"
},
{
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 "ammonium;(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[[(2S,3
R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(h
ydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-ox
o-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;hydrate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "azanium;(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3R,4S,5S,6S)
-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R
)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a
,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;hydrate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "azanium;(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3R,
4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydr
oxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4
,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate;hydrate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "azanium;(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3R,
4S,5S,6S)-6-carboxy-3-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)
oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13
-oxidanylidene-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxyl
ate;hydrate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "ammonium;(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3R
,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-meth
ylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-13-keto-2,4a,6a,6b,9,9,
12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxy
late;hydrate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C42H64O15.H3N.H2O/c1-37(2)23-8-11-42(7)32(21(44)1
6-19-20-17-39(4,36(52)53)13-12-38(20,3)14-15-41(19,42)6)40(23,5)10-9-24(37)55-
35-31(28(48)27(47)30(56-35)33(50)51)57-34-29(49)26(46)25(45)22(18-43)54-34;;/h
16,20,22-32,34-35,43,45-49H,8-15,17-18H2,1-7H3,(H,50,51)(H,52,53);1H3;1H2/t20-
,22+,23-,24-,25+,26-,27-,28-,29+,30-,31+,32+,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 "CJHBZVGEWCEETI-URSZRVLFSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "843.46163511"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C42H69NO16"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "844.0"
},
{
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
)CO)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)[O-])C)C)C)C.[NH4+].O"
},
{
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)CO)O)O)O)C)(C)C(=O)[O-].[NH4+].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 { 255, 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 "843.46163511"
}
},
count {
heavy-atom 59,
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 3,
tautomers -1
}
}
}