PC-Compounds ::= {
{
id {
id cid 71752078
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
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,
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
},
isotope {
{
aid 88,
value 2
},
{
aid 89,
value 2
},
{
aid 90,
value 2
},
{
aid 91,
value 2
},
{
aid 92,
value 2
},
{
aid 93,
value 2
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
8,
9,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
23,
24,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34,
36,
36,
36,
37,
37,
38,
39,
39,
39,
40,
40,
41,
41,
41,
42,
44,
44,
44,
45,
45,
45,
46,
47,
47,
47,
48,
48,
49,
49,
49,
50,
50,
51,
51,
51,
52,
52,
52,
53,
54,
55,
56,
56,
57,
57,
58,
58,
58,
59,
60,
60,
60,
61,
61,
61
},
aid2 {
27,
55,
38,
40,
26,
98,
34,
107,
40,
53,
37,
58,
35,
42,
112,
43,
54,
55,
19,
20,
23,
16,
21,
70,
16,
22,
30,
54,
97,
17,
18,
19,
62,
63,
20,
64,
65,
66,
67,
68,
69,
22,
30,
25,
29,
71,
72,
26,
27,
36,
73,
32,
33,
28,
74,
31,
75,
34,
41,
76,
44,
45,
77,
35,
37,
47,
78,
35,
42,
38,
43,
39,
79,
80,
81,
82,
48,
83,
46,
49,
50,
84,
43,
51,
85,
86,
87,
46,
88,
89,
90,
91,
92,
93,
52,
94,
95,
96,
53,
99,
100,
101,
102,
56,
103,
104,
105,
106,
108,
109,
110,
111,
57,
60,
59,
113,
59,
61,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
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,
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,
double,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 24,
above 26,
top 36,
bottom 27,
below 73,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 3,
top 24,
bottom 28,
below 74,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 1,
top 24,
bottom 31,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 26,
top 34,
bottom 41,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 27,
top 37,
bottom 47,
below 78,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 4,
top 39,
bottom 28,
below 79,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 6,
top 48,
bottom 31,
below 83,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 34,
top 49,
bottom 50,
below 84,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 2,
top 43,
bottom 5,
below 51,
parity counterclockwise,
type tetrahedral
},
planar {
left 48,
ltop 37,
lbottom 99,
right 53,
rtop 111,
rbottom 5,
parity opposite,
type planar
},
planar {
left 50,
ltop 39,
lbottom 103,
right 56,
rtop 113,
rbottom 59,
parity opposite,
type planar
},
planar {
left 57,
ltop 54,
lbottom 61,
right 59,
rtop 117,
rbottom 56,
parity opposite,
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
},
conformers {
{
x {
{ 44255, 10, -4 },
{ 101627, 10, -4 },
{ 26664, 10, -4 },
{ 29977, 10, -4 },
{ 82289, 10, -4 },
{ 52232, 10, -4 },
{ 112385, 10, -4 },
{ 121426, 10, -4 },
{ 77404, 10, -4 },
{ 96659, 10, -4 },
{ 27318, 10, -4 },
{ 51106, 10, -4 },
{ 76942, 10, -4 },
{ 76942, 10, -4 },
{ 8683, 10, -3 },
{ 71106, 10, -4 },
{ 66106, 10, -4 },
{ 66106, 10, -4 },
{ 56106, 10, -4 },
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{ 86404, 10, -4 },
{ 86404, 10, -4 },
{ 41106, 10, -4 },
{ 44537, 10, -4 },
{ 95064, 10, -4 },
{ 36304, 10, -4 },
{ 46347, 10, -4 },
{ 41978, 10, -4 },
{ 36106, 10, -4 },
{ 95064, 10, -4 },
{ 54581, 10, -4 },
{ 103724, 10, -4 },
{ 94904, 10, -4 },
{ 37685, 10, -4 },
{ 103724, 10, -4 },
{ 55479, 10, -4 },
{ 5639, 10, -3 },
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{ 4336, 10, -3 },
{ 9132, 10, -3 },
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{ 60941, 10, -4 },
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{ 32648, 10, -4 },
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{ 3528, 10, -3 },
{ 42182, 10, -4 },
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{ 40448, 10, -4 },
{ 4782, 10, -3 },
{ 33485, 10, -4 },
{ 58735, 10, -4 },
{ 31587, 10, -4 },
{ 57387, 10, -4 },
{ 61378, 10, -4 },
{ 53571, 10, -4 },
{ 50791, 10, -4 },
{ 3934, 10, -3 },
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{ 2, 10, 0 },
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{ 6435, 10, -3 },
{ 7077, 10, -3 },
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{ 25103, 10, -4 },
{ 69331, 10, -4 },
{ 51137, 10, -4 },
{ 46054, 10, -4 },
{ 3891, 10, -3 },
{ 55236, 10, -4 },
{ 88011, 10, -4 },
{ 9564, 10, -3 },
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{ 31351, 10, -4 },
{ 38711, 10, -4 },
{ 86372, 10, -4 },
{ 80686, 10, -4 },
{ 74011, 10, -4 }
},
y {
{ -22206, 10, -4 },
{ -31904, 10, -4 },
{ 423, 10, -4 },
{ 26719, 10, -4 },
{ -37192, 10, -4 },
{ -37031, 10, -4 },
{ 13894, 10, -4 },
{ -1075, 10, -4 },
{ -21273, 10, -4 },
{ 3383, 10, -3 },
{ -18583, 10, -4 },
{ 3894, 10, -4 },
{ 11941, 10, -4 },
{ -4153, 10, -4 },
{ 19569, 10, -4 },
{ 3894, 10, -4 },
{ 12554, 10, -4 },
{ -4766, 10, -4 },
{ 12554, 10, -4 },
{ -4766, 10, -4 },
{ 8894, 10, -4 },
{ -1106, 10, -4 },
{ 3894, 10, -4 },
{ -2592, 10, -4 },
{ -6106, 10, -4 },
{ 3083, 10, -4 },
{ -12427, 10, -4 },
{ 11316, 10, -4 },
{ 12554, 10, -4 },
{ 13894, 10, -4 },
{ -18102, 10, -4 },
{ -1106, 10, -4 },
{ -16521, 10, -4 },
{ 20348, 10, -4 },
{ 8894, 10, -4 },
{ 947, 10, -4 },
{ -27937, 10, -4 },
{ -21799, 10, -4 },
{ 28582, 10, -4 },
{ -32898, 10, -4 },
{ 14806, 10, -4 },
{ -6175, 10, -4 },
{ -2341, 10, -3 },
{ 12554, 10, -4 },
{ 20215, 10, -4 },
{ -16591, 10, -4 },
{ -18464, 10, -4 },
{ -31287, 10, -4 },
{ 38442, 10, -4 },
{ 27784, 10, -4 },
{ -42536, 10, -4 },
{ -21557, 10, -4 },
{ -389, 10, -2 },
{ 29537, 10, -4 },
{ -25283, 10, -4 },
{ 34269, 10, -4 },
{ 35212, 10, -4 },
{ -4518, 10, -3 },
{ 30918, 10, -4 },
{ -35062, 10, -4 },
{ 4518, 10, -3 },
{ 14675, 10, -4 },
{ 1866, 10, -3 },
{ -10872, 10, -4 },
{ -6887, 10, -4 },
{ 1866, 10, -3 },
{ 14675, 10, -4 },
{ -6887, 10, -4 },
{ -10872, 10, -4 },
{ 17834, 10, -4 },
{ 1773, 10, -4 },
{ -2212, 10, -4 },
{ -6747, 10, -4 },
{ -2022, 10, -4 },
{ -14335, 10, -4 },
{ 9239, 10, -4 },
{ 18173, 10, -4 },
{ -135, 10, -2 },
{ 19226, 10, -4 },
{ -4952, 10, -4 },
{ 2855, 10, -4 },
{ 6846, 10, -4 },
{ -30599, 10, -4 },
{ 33302, 10, -4 },
{ 8996, 10, -4 },
{ 1697, 10, -3 },
{ 20617, 10, -4 },
{ 13632, 10, -4 },
{ 1838, 10, -3 },
{ 7804, 10, -4 },
{ 242, 10, -2 },
{ 24964, 10, -4 },
{ 19138, 10, -4 },
{ -2466, 10, -3 },
{ -18688, 10, -4 },
{ -12268, 10, -4 },
{ 16907, 10, -4 },
{ -5577, 10, -4 },
{ -26182, 10, -4 },
{ 37411, 10, -4 },
{ 44556, 10, -4 },
{ 39474, 10, -4 },
{ 21885, 10, -4 },
{ -4419, 10, -3 },
{ -48512, 10, -4 },
{ -40883, 10, -4 },
{ 32832, 10, -4 },
{ -26938, 10, -4 },
{ -24636, 10, -4 },
{ -16176, 10, -4 },
{ -44703, 10, -4 },
{ -4113, 10, -4 },
{ 40366, 10, -4 },
{ -48774, 10, -4 },
{ -50232, 10, -4 },
{ -41586, 10, -4 },
{ 24726, 10, -4 },
{ -33765, 10, -4 },
{ -41125, 10, -4 },
{ -36359, 10, -4 },
{ 44685, 10, -4 },
{ 5136, 10, -3 },
{ 45674, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
wedge-up,
wedge-up,
aromatic
},
aid1 {
24,
25,
25,
26,
27,
28,
31,
32,
33,
34,
37,
38,
39,
40,
42
},
aid2 {
36,
32,
33,
3,
1,
41,
47,
42,
38,
4,
6,
46,
49,
51,
46
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 187, 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 5
},
{
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 5
},
{
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 '00000371F07FBC000000000000000000000000000001220000003C40
80000000000040010000001E00100800000D1CE19806030E83C00600A803A5F25C028208002420
00088801EC08D89C373686F53FA67960A5F4178CB9C7F8FFFEEEE000030800180000C000061000
300000000000000000'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 "[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-2,15,17-t
rihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,32-trioxo-1
'-[3,3,3-trideuterio-2-(trideuteriomethyl)propyl]spiro[8,33-dioxa-24,27,29-tri
azapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-oc
taene-28,4'-piperidine]-13-yl] acetate"
},
{
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 "acetic acid
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-2,15,17-trihydroxy-11-methox
y-3,7,12,14,16,18,22-heptamethyl-6,23,32-trioxo-1
'-[3,3,3-trideuterio-2-(trideuteriomethyl)propyl]-13-spiro[8,33-dioxa-24,27,29
-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,2
9-octaene-28,4'-piperidine]yl] ester"
},
{
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 "[(7S,9E,11S,12R,13S,14<
I>R,15R,16R,17S,18S,19E,21E)-2,1
5,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,32-trioxo-1&apo
s;-[3,3,3-trideuterio-2-(trideuteriomethyl)propyl]spiro[8,33-dioxa-24,27,29-tr
iazapentacyclo[23.6.1.14,7.05,31.026,30]tritr
iaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] acetate"
},
{
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 "[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-2,15,17-t
rihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,32-trioxo-1
'-[3,3,3-trideuterio-2-(trideuteriomethyl)propyl]spiro[8,33-dioxa-24,27,29-tri
azapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-oc
taene-28,4'-piperidine]-13-yl] acetate"
},
{
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 "[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-11-methox
y-3,7,12,14,16,18,22-heptamethyl-2,15,17-tris(oxidanyl)-6,23,32-tris(oxidanyli
dene)-1
'-[3,3,3-trideuterio-2-(trideuteriomethyl)propyl]spiro[8,33-dioxa-24,27,29-tri
azapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-oc
taene-28,4'-piperidine]-13-yl] ethanoate"
},
{
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 "acetic acid
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-2,15,17-trihydroxy-6,23,32-t
riketo-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1
'-[3,3,3-trideuterio-2-(trideuteriomethyl)propyl]spiro[8,33-dioxa-24,27,29-tri
azapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-oc
taene-28,4'-piperidine]-13-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34
-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9
)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/
h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12
+,20-15+,24-14+/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1/i1D3,2D3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ATEBXHFBFRCZMA-LYNPNESPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 63, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "852.47916928"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C46H62N4O11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "853.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C=CC=C(C(=O)NC2=C3C(=NC4(N3)CCN(CC4)CC(C)C)C5=C(C2=O)C(
=C(C6=C5C(=O)C(O6)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[2H]C([2H])([2H])C(CN1CCC2(CC1)NC3=C4C(=O)C5=C(C3=N2)C6=C(
C(=C5O)C)O[C@@](C6=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H
](/C=C/C=C(/C(=O)N4)\C)C)O)C)O)C)OC(=O)C)C)OC)C)C([2H])([2H])[2H]"
},
{
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 { 206, 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 "852.47916928"
}
},
count {
heavy-atom 61,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 6,
covalent-unit 1,
tautomers -1
}
}
}