PC-Compounds ::= {
{
id {
id cid 70680595
},
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
},
element {
p,
p,
p,
p,
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
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,
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,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
12,
13,
13,
14,
15,
16,
16,
17,
17,
18,
19,
20,
23,
24,
25,
26,
27,
30,
32,
33,
34,
36,
38,
39,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
49,
49,
50,
51,
51,
51,
52,
52,
53,
53,
54,
54,
54,
55,
55,
56,
57,
57,
58,
59,
59,
60,
60,
61,
61,
63,
63,
65,
65,
67,
67,
68,
68,
69,
69,
70,
70
},
aid2 {
10,
15,
19,
21,
11,
12,
20,
22,
14,
24,
25,
28,
18,
29,
30,
31,
29,
35,
36,
37,
35,
38,
39,
40,
48,
50,
53,
56,
55,
58,
47,
51,
59,
49,
92,
54,
60,
52,
93,
57,
94,
61,
100,
101,
62,
106,
107,
64,
66,
108,
71,
72,
73,
109,
110,
111,
50,
62,
63,
56,
64,
65,
58,
66,
67,
62,
71,
98,
64,
72,
102,
66,
73,
104,
48,
49,
74,
59,
75,
50,
76,
77,
52,
53,
78,
56,
79,
61,
80,
55,
57,
81,
60,
82,
83,
58,
84,
85,
86,
87,
88,
89,
90,
91,
68,
95,
69,
96,
70,
97,
71,
99,
72,
103,
73,
105
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
double,
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,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 47,
above 10,
top 49,
bottom 48,
below 74,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 7,
top 47,
bottom 59,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 13,
top 50,
bottom 47,
below 76,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 7,
top 41,
bottom 49,
below 77,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 11,
top 52,
bottom 53,
below 78,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 16,
top 56,
bottom 51,
below 79,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 8,
top 51,
bottom 61,
below 80,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 14,
top 57,
bottom 55,
below 81,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 9,
top 54,
bottom 60,
below 82,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 8,
top 42,
bottom 52,
below 83,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 17,
top 58,
bottom 54,
below 84,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 9,
top 43,
bottom 57,
below 85,
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
},
conformers {
{
x {
{ 92833, 10, -4 },
{ 125412, 10, -4 },
{ 85812, 10, -4 },
{ 172936, 10, -4 },
{ 188759, 10, -4 },
{ 202772, 10, -4 },
{ 92952, 10, -4 },
{ 154325, 10, -4 },
{ 61132, 10, -4 },
{ 98711, 10, -4 },
{ 135357, 10, -4 },
{ 115467, 10, -4 },
{ 77431, 10, -4 },
{ 83733, 10, -4 },
{ 86956, 10, -4 },
{ 128634, 10, -4 },
{ 66132, 10, -4 },
{ 167058, 10, -4 },
{ 84743, 10, -4 },
{ 124367, 10, -4 },
{ 100924, 10, -4 },
{ 126457, 10, -4 },
{ 83817, 10, -4 },
{ 87891, 10, -4 },
{ 76031, 10, -4 },
{ 163556, 10, -4 },
{ 43179, 10, -4 },
{ 95594, 10, -4 },
{ 178814, 10, -4 },
{ 181026, 10, -4 },
{ 164846, 10, -4 },
{ 49176, 10, -4 },
{ 146235, 10, -4 },
{ 2, 10, 0 },
{ 198704, 10, -4 },
{ 189804, 10, -4 },
{ 187714, 10, -4 },
{ 206839, 10, -4 },
{ 211907, 10, -4 },
{ 193636, 10, -4 },
{ 75157, 10, -4 },
{ 146235, 10, -4 },
{ 48532, 10, -4 },
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{ 154895, 10, -4 },
{ 3159, 10, -3 },
{ 94644, 10, -4 },
{ 99644, 10, -4 },
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{ 141235, 10, -4 },
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{ 66132, 10, -4 },
{ 58042, 10, -4 },
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{ 157113, 10, -4 },
{ 75157, 10, -4 },
{ 66497, 10, -4 },
{ 154895, 10, -4 },
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{ 411, 10, -2 },
{ 46453, 10, -4 },
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{ 36942, 10, -4 },
{ 57836, 10, -4 },
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{ 71534, 10, -4 },
{ 124027, 10, -4 },
{ 60763, 10, -4 },
{ 66497, 10, -4 },
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{ 52467, 10, -4 },
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{ 160265, 10, -4 },
{ 132206, 10, -4 },
{ 26982, 10, -4 },
{ 35653, 10, -4 },
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{ 71882, 10, -4 },
{ 180378, 10, -4 },
{ 195468, 10, -4 },
{ 213005, 10, -4 },
{ 212555, 10, -4 }
},
y {
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{ -17885, 10, -4 },
{ 39519, 10, -4 },
{ -25975, 10, -4 },
{ -3302, 10, -3 },
{ -22839, 10, -4 },
{ -31316, 10, -4 },
{ -133, 10, -3 },
{ 17136, 10, -4 },
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{ -1684, 10, -3 },
{ -10612, 10, -4 },
{ 29737, 10, -4 },
{ 10092, 10, -4 },
{ 1761, 10, -4 },
{ 42525, 10, -4 },
{ -17885, 10, -4 },
{ -3877, 10, -4 },
{ -2783, 10, -3 },
{ 7879, 10, -4 },
{ -794, 10, -3 },
{ -47249, 10, -4 },
{ 493, 10, -2 },
{ 41598, 10, -4 },
{ 14548, 10, -4 },
{ 13264, 10, -4 },
{ 3744, 10, -3 },
{ -34065, 10, -4 },
{ -20097, 10, -4 },
{ -31853, 10, -4 },
{ -47249, 10, -4 },
{ 44548, 10, -4 },
{ 39008, 10, -4 },
{ -31975, 10, -4 },
{ -42965, 10, -4 },
{ -23075, 10, -4 },
{ -13704, 10, -4 },
{ -26907, 10, -4 },
{ -18772, 10, -4 },
{ -32249, 10, -4 },
{ 14548, 10, -4 },
{ 29737, 10, -4 },
{ -47249, 10, -4 },
{ 29548, 10, -4 },
{ 26136, 10, -4 },
{ -15224, 10, -4 },
{ -23885, 10, -4 },
{ -17303, 10, -4 },
{ -27249, 10, -4 },
{ -1084, 10, -3 },
{ -133, 10, -3 },
{ -1084, 10, -3 },
{ 26647, 10, -4 },
{ 17136, 10, -4 },
{ 4548, 10, -4 },
{ 32525, 10, -4 },
{ 26647, 10, -4 },
{ -2493, 10, -3 },
{ 9046, 10, -4 },
{ -1893, 10, -3 },
{ -42249, 10, -4 },
{ -27249, 10, -4 },
{ 19548, 10, -4 },
{ 19548, 10, -4 },
{ 23046, 10, -4 },
{ 39519, 10, -4 },
{ -32249, 10, -4 },
{ 29548, 10, -4 },
{ 42609, 10, -4 },
{ -42249, 10, -4 },
{ 34548, 10, -4 },
{ 35917, 10, -4 },
{ -149, 10, -2 },
{ -29673, 10, -4 },
{ -11315, 10, -4 },
{ -3344, 10, -3 },
{ -987, 10, -3 },
{ 4794, 10, -4 },
{ -987, 10, -3 },
{ 32771, 10, -4 },
{ 11612, 10, -4 },
{ 7363, 10, -4 },
{ 3534, 10, -3 },
{ 32771, 10, -4 },
{ -3089, 10, -3 },
{ -27648, 10, -4 },
{ 6328, 10, -4 },
{ 3086, 10, -4 },
{ -21648, 10, -4 },
{ -2489, 10, -3 },
{ -12528, 10, -4 },
{ -2388, 10, -4 },
{ 45625, 10, -4 },
{ -21049, 10, -4 },
{ 16448, 10, -4 },
{ 43667, 10, -4 },
{ -53449, 10, -4 },
{ -29149, 10, -4 },
{ -1355, 10, -4 },
{ -31474, 10, -4 },
{ 32648, 10, -4 },
{ 32648, 10, -4 },
{ 21987, 10, -4 },
{ 48673, 10, -4 },
{ 53449, 10, -4 },
{ 3699, 10, -3 },
{ -13931, 10, -4 },
{ -45487, 10, -4 },
{ -13056, 10, -4 },
{ -33073, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
63,
65,
67,
68,
69,
70
},
aid2 {
62,
63,
64,
65,
66,
67,
62,
71,
64,
72,
66,
73,
10,
59,
13,
41,
11,
16,
61,
14,
60,
42,
17,
43,
68,
69,
70,
71,
72,
73
}
}
}
}
}
},
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 { 261, 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 34
},
{
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 14
},
{
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 22
},
{
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 '00000371F07BBE038000000000000000000000000001224480002040
80000000000000000000001E00100820000814E18006010003C007108840215650808000000002
000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000
000000000000000000'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 "[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,4R,
5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-
4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4
-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahy
drofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate"
},
{
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 "[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3-[[(2R,3S,4R,
5R)-5-(2,4-dioxo-1-pyrimidinyl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-
4-hydroxy-3-phosphonooxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-2-
oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-2-oxolanyl]methoxy-hydroxypho
sphoryl] phosphono hydrogen phosphate"
},
{
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 "[[(2R,3S,4R,5R)-5-(2,4-dioxopy
rimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimi
din-1-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-
1-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydr
oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydr
oxyphosphoryl] phosphono hydrogen phosphate"
},
{
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 "[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,4R,
5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-
4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxo
lan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxypho
sphoryl] phosphono hydrogen phosphate"
},
{
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 "[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3
-[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-[[(2R,3S,4R,5R)-5-
[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]m
ethoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phospho
ryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen
phosphate"
},
{
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 "[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3-[[(2R,3S,4R
,5R)-5-(2,4-diketopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-y
l)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]ox
y-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetr
ahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H38N6O34P6/c34-13-1-4-31(25(40)28-13)22-16(37)
19(63-68(43,44)45)10(60-22)7-57-70(49,50)64-20-11(61-23(17(20)38)32-5-2-14(35)
29-26(32)41)8-58-71(51,52)65-21-12(9-59-72(53,54)67-73(55,56)66-69(46,47)48)62
-24(18(21)39)33-6-3-15(36)30-27(33)42/h1-6,10-12,16-24,37-39H,7-9H2,(H,49,50)(
H,51,52)(H,53,54)(H,55,56)(H,28,34,40)(H,29,35,41)(H,30,36,42)(H2,43,44,45)(H2
,46,47,48)/t10-,11-,12-,16-,17-,18-,19-,20-,21-,22-,23-,24-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VPSXUNFYKJNLCS-GDDMVZOWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -131, 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 "1175.9854643"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H38N6O34P6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1176.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=CC(=
O)NC4=O)COP(=O)(O)OC5C(OC(C5O)N6C=CC(=O)NC6=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OP
(=O)(O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[
C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=O)NC4=O)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@
@H]5O)N6C=CC(=O)NC6=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)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 { 575, 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 "1175.9854643"
}
},
count {
heavy-atom 73,
atom-chiral 12,
atom-chiral-def 12,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}