PC-Compounds ::= {
{
id {
id cid 9963222
},
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,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145
},
element {
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
30,
30,
31,
31,
32,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
39,
39,
40,
40,
41,
42,
43,
43,
44,
44,
45,
45,
46,
48,
49,
50,
50,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
55,
56,
56,
56,
57,
57,
57,
58,
58,
59,
60,
61,
62,
63,
63,
64,
64,
64,
65,
66,
66,
67,
67,
68,
69,
70,
71,
71,
71,
72,
72,
72,
73,
73,
73,
74,
74,
74
},
aid2 {
20,
94,
32,
34,
33,
97,
42,
53,
46,
54,
47,
55,
51,
56,
48,
49,
58,
71,
59,
72,
60,
73,
69,
74,
68,
142,
35,
49,
106,
17,
20,
21,
26,
18,
22,
75,
19,
25,
76,
23,
27,
77,
24,
78,
23,
79,
80,
24,
81,
82,
83,
84,
85,
86,
28,
87,
88,
89,
90,
91,
29,
30,
29,
92,
93,
31,
32,
95,
33,
96,
33,
98,
99,
100,
36,
38,
101,
37,
102,
103,
39,
104,
105,
41,
44,
40,
43,
41,
42,
45,
46,
47,
107,
48,
108,
50,
109,
47,
51,
52,
51,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
61,
62,
63,
59,
60,
61,
62,
126,
127,
65,
128,
65,
66,
67,
129,
68,
130,
70,
131,
69,
70,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
143,
144,
145
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
double,
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,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 17,
top 20,
bottom 21,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 16,
top 22,
bottom 18,
below 75,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 17,
top 19,
bottom 25,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 18,
top 27,
bottom 23,
below 77,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 1,
top 24,
bottom 16,
below 78,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 15,
top 36,
bottom 38,
below 101,
parity clockwise,
type tetrahedral
},
planar {
left 63,
ltop 57,
lbottom 128,
right 65,
rtop 64,
rbottom 129,
parity same,
type planar
}
},
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,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145
},
conformers {
{
x {
{ 72422, 10, -4 },
{ 6084, 10, -4 },
{ 5923, 10, -4 },
{ 139649, 10, -4 },
{ 156483, 10, -4 },
{ 174938, 10, -4 },
{ 108808, 10, -4 },
{ 112892, 10, -4 },
{ 155913, 10, -4 },
{ 131731, 10, -4 },
{ 11441, 10, -3 },
{ 149051, 10, -4 },
{ 175032, 10, -4 },
{ 175032, 10, -4 },
{ 140308, 10, -4 },
{ 59854, 10, -4 },
{ 59854, 10, -4 },
{ 51193, 10, -4 },
{ 42533, 10, -4 },
{ 69316, 10, -4 },
{ 51193, 10, -4 },
{ 69316, 10, -4 },
{ 42533, 10, -4 },
{ 75152, 10, -4 },
{ 51354, 10, -4 },
{ 59854, 10, -4 },
{ 33433, 10, -4 },
{ 42374, 10, -4 },
{ 33353, 10, -4 },
{ 24165, 10, -4 },
{ 23998, 10, -4 },
{ 14686, 10, -4 },
{ 14602, 10, -4 },
{ 62, 10, -2 },
{ 144646, 10, -4 },
{ 154646, 10, -4 },
{ 160881, 10, -4 },
{ 138412, 10, -4 },
{ 158656, 10, -4 },
{ 149646, 10, -4 },
{ 140637, 10, -4 },
{ 148708, 10, -4 },
{ 167352, 10, -4 },
{ 129546, 10, -4 },
{ 13447, 10, -3 },
{ 157269, 10, -4 },
{ 166654, 10, -4 },
{ 120727, 10, -4 },
{ 145941, 10, -4 },
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{ 105861, 10, -4 },
{ 131731, 10, -4 },
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{ 123071, 10, -4 },
{ 140391, 10, -4 },
{ 123071, 10, -4 },
{ 140391, 10, -4 },
{ 131731, 10, -4 },
{ 149051, 10, -4 },
{ 140391, 10, -4 },
{ 157712, 10, -4 },
{ 149051, 10, -4 },
{ 166372, 10, -4 },
{ 166372, 10, -4 },
{ 157712, 10, -4 },
{ 123071, 10, -4 },
{ 10575, 10, -3 },
{ 157712, 10, -4 },
{ 183692, 10, -4 },
{ 60753, 10, -4 },
{ 58587, 10, -4 },
{ 49894, 10, -4 },
{ 64941, 10, -4 },
{ 55179, 10, -4 },
{ 47208, 10, -4 },
{ 66805, 10, -4 },
{ 7469, 10, -3 },
{ 40412, 10, -4 },
{ 36427, 10, -4 },
{ 7976, 10, -3 },
{ 7976, 10, -3 },
{ 53534, 10, -4 },
{ 57445, 10, -4 },
{ 66054, 10, -4 },
{ 59854, 10, -4 },
{ 53654, 10, -4 },
{ 384, 10, -2 },
{ 46383, 10, -4 },
{ 78489, 10, -4 },
{ 24284, 10, -4 },
{ 24022, 10, -4 },
{ 5899, 10, -4 },
{ 12399, 10, -4 },
{ 6271, 10, -4 },
{ 0, 10, 0 },
{ 147945, 10, -4 },
{ 160232, 10, -4 },
{ 153267, 10, -4 },
{ 166467, 10, -4 },
{ 164747, 10, -4 },
{ 134125, 10, -4 },
{ 172906, 10, -4 },
{ 129513, 10, -4 },
{ 13713, 10, -3 },
{ 121957, 10, -4 },
{ 147188, 10, -4 },
{ 138912, 10, -4 },
{ 136016, 10, -4 },
{ 132609, 10, -4 },
{ 138251, 10, -4 },
{ 144963, 10, -4 },
{ 161211, 10, -4 },
{ 169833, 10, -4 },
{ 168236, 10, -4 },
{ 186642, 10, -4 },
{ 189506, 10, -4 },
{ 181219, 10, -4 },
{ 99936, 10, -4 },
{ 104033, 10, -4 },
{ 111785, 10, -4 },
{ 117701, 10, -4 },
{ 14576, 10, -3 },
{ 126361, 10, -4 },
{ 140391, 10, -4 },
{ 157712, 10, -4 },
{ 143682, 10, -4 },
{ 157712, 10, -4 },
{ 119971, 10, -4 },
{ 117701, 10, -4 },
{ 126171, 10, -4 },
{ 10885, 10, -3 },
{ 100381, 10, -4 },
{ 10265, 10, -3 },
{ 160812, 10, -4 },
{ 163081, 10, -4 },
{ 154612, 10, -4 },
{ 175032, 10, -4 },
{ 186792, 10, -4 },
{ 189062, 10, -4 },
{ 180592, 10, -4 }
},
y {
{ 109328, 10, -4 },
{ 87169, 10, -4 },
{ 66253, 10, -4 },
{ 22443, 10, -4 },
{ 10774, 10, -4 },
{ 19661, 10, -4 },
{ 39254, 10, -4 },
{ 57258, 10, -4 },
{ 75482, 10, -4 },
{ 12137, 10, -3 },
{ 13137, 10, -3 },
{ 13137, 10, -3 },
{ 14637, 10, -3 },
{ 16637, 10, -3 },
{ 67967, 10, -4 },
{ 96776, 10, -4 },
{ 86776, 10, -4 },
{ 81776, 10, -4 },
{ 86776, 10, -4 },
{ 99823, 10, -4 },
{ 101776, 10, -4 },
{ 83729, 10, -4 },
{ 96776, 10, -4 },
{ 91776, 10, -4 },
{ 71361, 10, -4 },
{ 106776, 10, -4 },
{ 81708, 10, -4 },
{ 66083, 10, -4 },
{ 71292, 10, -4 },
{ 87348, 10, -4 },
{ 65794, 10, -4 },
{ 82069, 10, -4 },
{ 71219, 10, -4 },
{ 97168, 10, -4 },
{ 58957, 10, -4 },
{ 58957, 10, -4 },
{ 51139, 10, -4 },
{ 51139, 10, -4 },
{ 4139, 10, -3 },
{ 37051, 10, -4 },
{ 4139, 10, -3 },
{ 26677, 10, -4 },
{ 35656, 10, -4 },
{ 55335, 10, -4 },
{ 33763, 10, -4 },
{ 20743, 10, -4 },
{ 25263, 10, -4 },
{ 51044, 10, -4 },
{ 7623, 10, -3 },
{ 33803, 10, -4 },
{ 41479, 10, -4 },
{ 85239, 10, -4 },
{ 1248, 10, -3 },
{ 5109, 10, -4 },
{ 24035, 10, -4 },
{ 29698, 10, -4 },
{ 15137, 10, -3 },
{ 13137, 10, -3 },
{ 13637, 10, -3 },
{ 13637, 10, -3 },
{ 14637, 10, -3 },
{ 14637, 10, -3 },
{ 16137, 10, -3 },
{ 16137, 10, -3 },
{ 16637, 10, -3 },
{ 16637, 10, -3 },
{ 15137, 10, -3 },
{ 16137, 10, -3 },
{ 15137, 10, -3 },
{ 14637, 10, -3 },
{ 11637, 10, -3 },
{ 13637, 10, -3 },
{ 13637, 10, -3 },
{ 15137, 10, -3 },
{ 78324, 10, -4 },
{ 77583, 10, -4 },
{ 91026, 10, -4 },
{ 104217, 10, -4 },
{ 106525, 10, -4 },
{ 106525, 10, -4 },
{ 7806, 10, -3 },
{ 80636, 10, -4 },
{ 102602, 10, -4 },
{ 95699, 10, -4 },
{ 87629, 10, -4 },
{ 95923, 10, -4 },
{ 65557, 10, -4 },
{ 72516, 10, -4 },
{ 106776, 10, -4 },
{ 112976, 10, -4 },
{ 106776, 10, -4 },
{ 61324, 10, -4 },
{ 61354, 10, -4 },
{ 110607, 10, -4 },
{ 93547, 10, -4 },
{ 59594, 10, -4 },
{ 60053, 10, -4 },
{ 97096, 10, -4 },
{ 103368, 10, -4 },
{ 9724, 10, -3 },
{ 64207, 10, -4 },
{ 61648, 10, -4 },
{ 65002, 10, -4 },
{ 48449, 10, -4 },
{ 55987, 10, -4 },
{ 6843, 10, -3 },
{ 3841, 10, -3 },
{ 61535, 10, -4 },
{ 28163, 10, -4 },
{ 28224, 10, -4 },
{ 87929, 10, -4 },
{ 90825, 10, -4 },
{ 82549, 10, -4 },
{ 13015, 10, -4 },
{ 6303, 10, -4 },
{ 11945, 10, -4 },
{ 0, 10, 0 },
{ 1597, 10, -4 },
{ 10218, 10, -4 },
{ 18459, 10, -4 },
{ 26747, 10, -4 },
{ 29611, 10, -4 },
{ 31526, 10, -4 },
{ 23774, 10, -4 },
{ 27871, 10, -4 },
{ 14947, 10, -3 },
{ 14947, 10, -3 },
{ 16447, 10, -3 },
{ 17257, 10, -3 },
{ 17257, 10, -3 },
{ 14827, 10, -3 },
{ 14017, 10, -3 },
{ 12174, 10, -3 },
{ 11327, 10, -3 },
{ 111001, 10, -4 },
{ 14174, 10, -3 },
{ 13947, 10, -3 },
{ 131001, 10, -4 },
{ 131001, 10, -4 },
{ 13947, 10, -3 },
{ 14174, 10, -3 },
{ 17257, 10, -3 },
{ 146001, 10, -4 },
{ 15447, 10, -3 },
{ 15674, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
17,
18,
19,
20,
27,
27,
29,
30,
31,
32,
35,
38,
38,
39,
39,
40,
41,
42,
43,
44,
45,
46,
48,
50,
57,
57,
58,
58,
59,
60,
64,
64,
66,
67,
68,
69
},
aid2 {
26,
75,
76,
77,
1,
29,
30,
31,
32,
33,
33,
15,
41,
44,
40,
43,
42,
45,
46,
47,
48,
50,
47,
51,
51,
61,
62,
59,
60,
61,
62,
66,
67,
68,
70,
69,
70
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 152, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 14
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 4
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 12
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07E3C000000000000000000000000000001800000003060
C1830608000060C15400001E00100800000F3CE19806320682C006008802A15210028208002020
000888804E88C80D372286B11E84702325D6158BB98790F0FF0FA000010800184000C000061000
30800080000C000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,1
5,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;2-methoxy-5-[(Z)-2-(3,4,5
-trimethoxyphenyl)vinyl]phenol;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro
-5H-benzo[a]heptalen-7-yl]acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,1
5,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;2-methoxy-5-[(Z)-2-(3,4,5
-trimethoxyphenyl)ethenyl]phenol;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihyd
ro-5H-benzo[a]heptalen-7-yl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(8R,9S,13S,14S,17S)-2-m
ethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-
3,17-diol;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol;
N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]h
eptalen-7-yl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,1
5,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;2-methoxy-5-[(Z)-2-(3,4,5
-trimethoxyphenyl)ethenyl]phenol;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihyd
ro-5H-benzo[a]heptalen-7-yl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,1
5,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;2-methoxy-5-[(Z)-2-(3,4,5
-trimethoxyphenyl)ethenyl]phenol;N-[(7S)-1,2,3,10-tetramethoxy-9-oxidanylidene
-6,7-dihydro-5H-benzo[a]heptalen-7-yl]ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(7S)-9-keto-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[
a]heptalen-7-yl]acetamide;(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6,7,8,9,11,1
2,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;2-methoxy-5-[(Z)-2-
(3,4,5-trimethoxyphenyl)vinyl]phenol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H25NO6.C19H26O3.C18H20O5/c1-12(24)23-16-8-6-13
-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16;1-19-8-7-12
-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12;1-20-15-8-7-12(9-14(
15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h7,9-11,16H,6,8H2,1-5H3,(H,23,24
);9-10,12-13,15,18,20-21H,3-8H2,1-2H3;5-11,19H,1-4H3/b;;6-5-/t16-;12-,13+,15-,
18-,19-;/m00./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KZFSYBGQPCMQDW-WJASBFSRSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1017.48745594"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C59H71NO14"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1018.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC.CC
12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)OC)O.COC1=C(C=C(C=C1)C=CC2=CC(=C(C(=C2)OC)OC)
OC)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)O
C.C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)OC)O.COC1=C(C=C(C=C1
)/C=C\C2=CC(=C(C(=C2)OC)OC)OC)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 19, 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 "1017.48745594"
}
},
count {
heavy-atom 74,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}