PC-Compounds ::= {
{
id {
id cid 15955868
},
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
},
element {
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,
n,
n,
n,
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,
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,
7,
7,
8,
9,
10,
10,
11,
11,
12,
13,
13,
14,
15,
15,
16,
16,
17,
18,
19,
22,
23,
25,
26,
29,
31,
32,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
45,
45,
46,
47,
47,
47,
48,
48,
49,
50,
50,
51,
51,
52,
52,
52,
53,
53,
54,
54,
55,
56,
56,
57,
57,
58,
58,
60,
60,
62,
62,
64,
64,
65,
65,
68,
68
},
aid2 {
9,
12,
18,
20,
8,
14,
19,
21,
17,
24,
26,
27,
24,
28,
29,
30,
28,
31,
32,
33,
45,
46,
49,
50,
43,
47,
52,
55,
44,
88,
51,
48,
89,
57,
53,
92,
54,
93,
56,
96,
97,
59,
61,
63,
104,
107,
108,
109,
46,
58,
59,
49,
60,
61,
55,
62,
63,
59,
66,
61,
67,
63,
69,
66,
100,
101,
67,
102,
103,
69,
105,
106,
44,
46,
70,
45,
71,
51,
72,
73,
48,
49,
74,
50,
75,
76,
56,
77,
78,
79,
53,
57,
80,
54,
81,
55,
82,
83,
84,
85,
86,
87,
64,
90,
65,
91,
68,
94,
66,
95,
67,
98,
69,
99
},
order {
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,
single,
double,
double,
double,
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,
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 43,
above 8,
top 46,
bottom 44,
below 70,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 11,
top 43,
bottom 45,
below 71,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 6,
top 44,
bottom 51,
below 72,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 6,
top 34,
bottom 43,
below 73,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 9,
top 49,
bottom 48,
below 74,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 13,
top 47,
bottom 50,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 7,
top 35,
bottom 47,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 7,
top 48,
bottom 56,
below 77,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 10,
top 53,
bottom 57,
below 80,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 15,
top 54,
bottom 52,
below 81,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 16,
top 55,
bottom 53,
below 82,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 10,
top 36,
bottom 54,
below 83,
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
},
conformers {
{
x {
{ 115423, 10, -4 },
{ 142534, 10, -4 },
{ 6369, 10, -3 },
{ 47867, 10, -4 },
{ 32044, 10, -4 },
{ 149578, 10, -4 },
{ 82301, 10, -4 },
{ 149966, 10, -4 },
{ 107992, 10, -4 },
{ 119969, 10, -4 },
{ 130091, 10, -4 },
{ 122855, 10, -4 },
{ 101269, 10, -4 },
{ 135103, 10, -4 },
{ 139456, 10, -4 },
{ 119581, 10, -4 },
{ 69568, 10, -4 },
{ 122114, 10, -4 },
{ 149226, 10, -4 },
{ 108732, 10, -4 },
{ 135843, 10, -4 },
{ 162713, 10, -4 },
{ 107711, 10, -4 },
{ 57812, 10, -4 },
{ 103213, 10, -4 },
{ 556, 10, -2 },
{ 7178, 10, -3 },
{ 37922, 10, -4 },
{ 46822, 10, -4 },
{ 48912, 10, -4 },
{ 26166, 10, -4 },
{ 23954, 10, -4 },
{ 40134, 10, -4 },
{ 164523, 10, -4 },
{ 90391, 10, -4 },
{ 105024, 10, -4 },
{ 178536, 10, -4 },
{ 99051, 10, -4 },
{ 89201, 10, -4 },
{ 194359, 10, -4 },
{ 90391, 10, -4 },
{ 75188, 10, -4 },
{ 147887, 10, -4 },
{ 138751, 10, -4 },
{ 139797, 10, -4 },
{ 154578, 10, -4 },
{ 98481, 10, -4 },
{ 95391, 10, -4 },
{ 90391, 10, -4 },
{ 85391, 10, -4 },
{ 132365, 10, -4 },
{ 129751, 10, -4 },
{ 130796, 10, -4 },
{ 12166, 10, -3 },
{ 114969, 10, -4 },
{ 79513, 10, -4 },
{ 137182, 10, -4 },
{ 170401, 10, -4 },
{ 168591, 10, -4 },
{ 81731, 10, -4 },
{ 99051, 10, -4 },
{ 100957, 10, -4 },
{ 99146, 10, -4 },
{ 180346, 10, -4 },
{ 81731, 10, -4 },
{ 184414, 10, -4 },
{ 90391, 10, -4 },
{ 91011, 10, -4 },
{ 85134, 10, -4 },
{ 153876, 10, -4 },
{ 139076, 10, -4 },
{ 141401, 10, -4 },
{ 157955, 10, -4 },
{ 99451, 10, -4 },
{ 101515, 10, -4 },
{ 95915, 10, -4 },
{ 79267, 10, -4 },
{ 137251, 10, -4 },
{ 129454, 10, -4 },
{ 128146, 10, -4 },
{ 135996, 10, -4 },
{ 115672, 10, -4 },
{ 112747, 10, -4 },
{ 77804, 10, -4 },
{ 85086, 10, -4 },
{ 140468, 10, -4 },
{ 142931, 10, -4 },
{ 130091, 10, -4 },
{ 98747, 10, -4 },
{ 167879, 10, -4 },
{ 76361, 10, -4 },
{ 139456, 10, -4 },
{ 124189, 10, -4 },
{ 104601, 10, -4 },
{ 183991, 10, -4 },
{ 128179, 10, -4 },
{ 14731, 10, -3 },
{ 76361, 10, -4 },
{ 8849, 10, -3 },
{ 198003, 10, -4 },
{ 196881, 10, -4 },
{ 85022, 10, -4 },
{ 9576, 10, -3 },
{ 56248, 10, -4 },
{ 72666, 10, -4 },
{ 71544, 10, -4 },
{ 51838, 10, -4 },
{ 2, 10, 0 },
{ 24602, 10, -4 }
},
y {
{ 19653, 10, -4 },
{ -21125, 10, -4 },
{ -1392, 10, -4 },
{ -8437, 10, -4 },
{ -15482, 10, -4 },
{ 1144, 10, -3 },
{ 23254, 10, -4 },
{ -14434, 10, -4 },
{ 26344, 10, -4 },
{ -4221, 10, -3 },
{ -5585, 10, -4 },
{ 12962, 10, -4 },
{ 5653, 10, -4 },
{ -27816, 10, -4 },
{ -59234, 10, -4 },
{ -68083, 10, -4 },
{ 6698, 10, -4 },
{ 27084, 10, -4 },
{ -28556, 10, -4 },
{ 12221, 10, -4 },
{ -13694, 10, -4 },
{ -15492, 10, -4 },
{ 39132, 10, -4 },
{ -9482, 10, -4 },
{ -3469, 10, -3 },
{ 4486, 10, -4 },
{ -727, 10, -3 },
{ -7391, 10, -4 },
{ -18382, 10, -4 },
{ 1509, 10, -4 },
{ -23572, 10, -4 },
{ -9604, 10, -4 },
{ -21359, 10, -4 },
{ 1734, 10, -4 },
{ 39132, 10, -4 },
{ -51916, 10, -4 },
{ -8447, 10, -4 },
{ 54132, 10, -4 },
{ -44871, 10, -4 },
{ -1402, 10, -4 },
{ 69132, 10, -4 },
{ -55051, 10, -4 },
{ -4652, 10, -4 },
{ -585, 10, -4 },
{ 936, 10, -3 },
{ 2779, 10, -4 },
{ 23254, 10, -4 },
{ 13743, 10, -4 },
{ 29132, 10, -4 },
{ 13743, 10, -4 },
{ 16052, 10, -4 },
{ -44289, 10, -4 },
{ -54234, 10, -4 },
{ -58302, 10, -4 },
{ -5087, 10, -3 },
{ 5653, 10, -4 },
{ -37598, 10, -4 },
{ 9824, 10, -4 },
{ -7402, 10, -4 },
{ 44132, 10, -4 },
{ 44132, 10, -4 },
{ -61051, 10, -4 },
{ -43825, 10, -4 },
{ 8779, 10, -4 },
{ 54132, 10, -4 },
{ -357, 10, -4 },
{ 59132, 10, -4 },
{ -62096, 10, -4 },
{ -54006, 10, -4 },
{ -6257, 10, -4 },
{ -6776, 10, -4 },
{ 15349, 10, -4 },
{ 7979, 10, -4 },
{ 29378, 10, -4 },
{ 14713, 10, -4 },
{ 31947, 10, -4 },
{ 14713, 10, -4 },
{ 19869, 10, -4 },
{ 21526, 10, -4 },
{ -383, 10, -2 },
{ -50858, 10, -4 },
{ -59906, 10, -4 },
{ -56658, 10, -4 },
{ -307, 10, -4 },
{ 2935, 10, -4 },
{ -42856, 10, -4 },
{ -35275, 10, -4 },
{ -11785, 10, -4 },
{ -11, 10, -4 },
{ 15488, 10, -4 },
{ 41032, 10, -4 },
{ -65434, 10, -4 },
{ -72232, 10, -4 },
{ -66067, 10, -4 },
{ 13795, 10, -4 },
{ 25795, 10, -4 },
{ -34453, 10, -4 },
{ 57232, 10, -4 },
{ -6776, 10, -3 },
{ 3614, 10, -4 },
{ -7066, 10, -4 },
{ 72232, 10, -4 },
{ 72232, 10, -4 },
{ 10652, 10, -4 },
{ -60715, 10, -4 },
{ -50036, 10, -4 },
{ -22026, 10, -4 },
{ -22924, 10, -4 },
{ -3438, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
43,
44,
45,
46,
47,
48,
49,
50,
52,
53,
54,
55,
58,
60,
62,
64,
65,
68
},
aid2 {
58,
59,
60,
61,
62,
63,
59,
66,
61,
67,
63,
69,
8,
11,
51,
34,
9,
13,
35,
56,
57,
15,
16,
36,
64,
65,
68,
66,
67,
69
}
}
}
}
}
},
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 { 247, 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 28
},
{
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 13
},
{
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 20
},
{
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 '00000371F07BFE038000000000000000000000000001224480002040
80000000000000000000001E00100820000814E18006010003400710A840226674808000010002
000800001800108310020080000E4000071602130000F030020000000000000000000000000000
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,3R,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-[[(2R,3
R,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-p
yrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]o
xy-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tet
rahydrofuran-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,3R,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-4-[[(2R,3R
,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-p
yrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-3-hydroxy-2
-oxolanyl]methoxy-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methoxy-hydroxyph
osphoryl] 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,3R,4R,5R)-5-(4-amino-2-o
xopyrimidin-1-yl)-4-[[(2R,3R,4R,5R)-5-(4-amino-2-o
xopyrimidin-1-yl)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-o
xopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hyd
roxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hyd
roxyphosphoryl] 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,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-[[(2R,3R
,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyri
midin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyox
olan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyph
osphoryl] 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,3R,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl
)-4-[[(2R,3R,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4-[[(2R,3S,4R,
5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]m
ethoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phospho
ryl]oxy-3-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,3R,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-4-[[(2R,
3R,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-ket
o-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphory
l]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-
tetrahydrofuran-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/C27H40N9O28P5/c28-13-1-4-34(25(41)31-13)22-19(40)
16(37)10(58-22)7-55-66(47,48)61-20-17(38)11(59-23(20)35-5-2-14(29)32-26(35)42)
8-56-67(49,50)62-21-18(39)12(60-24(21)36-6-3-15(30)33-27(36)43)9-57-68(51,52)6
4-69(53,54)63-65(44,45)46/h1-6,10-12,16-24,37-40H,7-9H2,(H,47,48)(H,49,50)(H,5
1,52)(H,53,54)(H2,28,31,41)(H2,29,32,42)(H2,30,33,43)(H2,44,45,46)/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 "XCXPOSVPHCUQSN-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 { -13, 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 "1093.0670866"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H40N9O28P5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1093.5"
},
{
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)N=C1N)C2C(C(C(O2)COP(=O)(O)OC3C(C(OC3N4C=CC(=NC
4=O)N)COP(=O)(O)OC5C(C(OC5N6C=CC(=NC6=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)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)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[
C@@H]3[C@@H]([C@H](O[C@H]3N4C=CC(=NC4=O)N)COP(=O)(O)O[C@@H]5[C@@H]([C@H](O[C@H
]5N6C=CC(=NC6=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)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 { 556, 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 "1093.0670866"
}
},
count {
heavy-atom 69,
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
}
}
}