PC-Compounds ::= {
{
id {
id cid 444086
},
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
},
element {
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,
n,
n,
n,
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,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
5,
5,
6,
7,
8,
8,
9,
10,
10,
11,
12,
13,
14,
14,
15,
16,
16,
18,
19,
22,
23,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
41,
41,
42,
42,
42,
43,
43,
43,
44,
45,
46,
46,
46,
47,
47,
48,
48,
48,
49,
49,
50,
50,
51,
52,
52,
52,
53,
53,
54,
54,
54,
55,
56,
56,
57,
57,
58,
58,
59,
59,
62,
62,
64,
64,
65,
65,
66,
66,
70,
70,
71,
71
},
aid2 {
6,
9,
15,
17,
7,
13,
18,
20,
11,
12,
19,
21,
40,
44,
41,
45,
38,
39,
47,
51,
49,
52,
55,
46,
50,
56,
53,
104,
106,
57,
110,
111,
112,
60,
61,
63,
67,
44,
58,
60,
45,
59,
61,
51,
62,
63,
55,
64,
67,
60,
68,
61,
69,
63,
72,
67,
73,
68,
115,
116,
69,
117,
118,
72,
119,
120,
73,
121,
122,
40,
42,
74,
41,
43,
75,
50,
76,
49,
77,
44,
78,
79,
45,
80,
81,
82,
83,
47,
48,
84,
57,
85,
51,
86,
87,
88,
89,
90,
91,
92,
53,
56,
93,
54,
94,
55,
95,
96,
97,
98,
99,
100,
101,
65,
102,
66,
103,
70,
105,
71,
107,
68,
108,
69,
109,
72,
113,
73,
114
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 38,
above 6,
top 42,
bottom 40,
below 74,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 7,
top 43,
bottom 41,
below 75,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 4,
top 38,
bottom 50,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 5,
top 39,
bottom 49,
below 77,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 4,
top 26,
bottom 42,
below 82,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 5,
top 27,
bottom 43,
below 83,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 11,
top 48,
bottom 47,
below 84,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 8,
top 46,
bottom 57,
below 85,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 8,
top 28,
bottom 48,
below 92,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 10,
top 53,
bottom 56,
below 93,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 14,
top 54,
bottom 52,
below 94,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 10,
top 29,
bottom 54,
below 97,
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
},
conformers {
{
x {
{ 101605, 10, -4 },
{ 69027, 10, -4 },
{ 149129, 10, -4 },
{ 130519, 10, -4 },
{ 69146, 10, -4 },
{ 111551, 10, -4 },
{ 74904, 10, -4 },
{ 180779, 10, -4 },
{ 9166, 10, -3 },
{ 64428, 10, -4 },
{ 155007, 10, -4 },
{ 143252, 10, -4 },
{ 63149, 10, -4 },
{ 4546, 10, -3 },
{ 10056, 10, -3 },
{ 176996, 10, -4 },
{ 102651, 10, -4 },
{ 77117, 10, -4 },
{ 15722, 10, -3 },
{ 60936, 10, -4 },
{ 141039, 10, -4 },
{ 139749, 10, -4 },
{ 4269, 10, -3 },
{ 198755, 10, -4 },
{ 39018, 10, -4 },
{ 122428, 10, -4 },
{ 5135, 10, -3 },
{ 187165, 10, -4 },
{ 56338, 10, -4 },
{ 131089, 10, -4 },
{ 3403, 10, -3 },
{ 204107, 10, -4 },
{ 47678, 10, -4 },
{ 122428, 10, -4 },
{ 25369, 10, -4 },
{ 20946, 10, -3 },
{ 56338, 10, -4 },
{ 117428, 10, -4 },
{ 70837, 10, -4 },
{ 127428, 10, -4 },
{ 75837, 10, -4 },
{ 114338, 10, -4 },
{ 61056, 10, -4 },
{ 122428, 10, -4 },
{ 6001, 10, -3 },
{ 164952, 10, -4 },
{ 171644, 10, -4 },
{ 169952, 10, -4 },
{ 85782, 10, -4 },
{ 133306, 10, -4 },
{ 179734, 10, -4 },
{ 61338, 10, -4 },
{ 51338, 10, -4 },
{ 48248, 10, -4 },
{ 56338, 10, -4 },
{ 67216, 10, -4 },
{ 169565, 10, -4 },
{ 113768, 10, -4 },
{ 5135, 10, -3 },
{ 131089, 10, -4 },
{ 4269, 10, -3 },
{ 185086, 10, -4 },
{ 196676, 10, -4 },
{ 64999, 10, -4 },
{ 113768, 10, -4 },
{ 4269, 10, -3 },
{ 47678, 10, -4 },
{ 122428, 10, -4 },
{ 3403, 10, -3 },
{ 192518, 10, -4 },
{ 64999, 10, -4 },
{ 202028, 10, -4 },
{ 56338, 10, -4 },
{ 111305, 10, -4 },
{ 77029, 10, -4 },
{ 133552, 10, -4 },
{ 78059, 10, -4 },
{ 111238, 10, -4 },
{ 108674, 10, -4 },
{ 60408, 10, -4 },
{ 54856, 10, -4 },
{ 127953, 10, -4 },
{ 54811, 10, -4 },
{ 161576, 10, -4 },
{ 176462, 10, -4 },
{ 171868, 10, -4 },
{ 164289, 10, -4 },
{ 84073, 10, -4 },
{ 91355, 10, -4 },
{ 127734, 10, -4 },
{ 135015, 10, -4 },
{ 185522, 10, -4 },
{ 67462, 10, -4 },
{ 54153, 10, -4 },
{ 45148, 10, -4 },
{ 42584, 10, -4 },
{ 61862, 10, -4 },
{ 72356, 10, -4 },
{ 71523, 10, -4 },
{ 163816, 10, -4 },
{ 166279, 10, -4 },
{ 108399, 10, -4 },
{ 5672, 10, -3 },
{ 39294, 10, -4 },
{ 17919, 10, -3 },
{ 105576, 10, -4 },
{ 70368, 10, -4 },
{ 108399, 10, -4 },
{ 4269, 10, -3 },
{ 175707, 10, -4 },
{ 76469, 10, -4 },
{ 156572, 10, -4 },
{ 191229, 10, -4 },
{ 70368, 10, -4 },
{ 117059, 10, -4 },
{ 127798, 10, -4 },
{ 25369, 10, -4 },
{ 2, 10, 0 },
{ 215356, 10, -4 },
{ 208171, 10, -4 },
{ 50969, 10, -4 },
{ 61708, 10, -4 }
},
y {
{ -29293, 10, -4 },
{ -9407, 10, -4 },
{ -37384, 10, -4 },
{ -12738, 10, -4 },
{ -42724, 10, -4 },
{ -30339, 10, -4 },
{ -17497, 10, -4 },
{ -47792, 10, -4 },
{ -28248, 10, -4 },
{ 25419, 10, -4 },
{ -45474, 10, -4 },
{ -29293, 10, -4 },
{ -1317, 10, -4 },
{ 7819, 10, -4 },
{ -39239, 10, -4 },
{ -68333, 10, -4 },
{ -19348, 10, -4 },
{ -3529, 10, -4 },
{ -31506, 10, -4 },
{ -15285, 10, -4 },
{ -43261, 10, -4 },
{ 314, 10, -3 },
{ -28657, 10, -4 },
{ -44028, 10, -4 },
{ 41297, 10, -4 },
{ 314, 10, -3 },
{ -43657, 10, -4 },
{ -31156, 10, -4 },
{ 41297, 10, -4 },
{ 1814, 10, -3 },
{ -43657, 10, -4 },
{ -27555, 10, -4 },
{ 56297, 10, -4 },
{ 3314, 10, -3 },
{ -58657, 10, -4 },
{ -11082, 10, -4 },
{ 71297, 10, -4 },
{ -22248, 10, -4 },
{ -26633, 10, -4 },
{ -22248, 10, -4 },
{ -35293, 10, -4 },
{ -12738, 10, -4 },
{ -28712, 10, -4 },
{ -686, 10, -3 },
{ -38657, 10, -4 },
{ -44428, 10, -4 },
{ -5186, 10, -3 },
{ -35768, 10, -4 },
{ -36338, 10, -4 },
{ -30339, 10, -4 },
{ -37847, 10, -4 },
{ 15909, 10, -4 },
{ 15909, 10, -4 },
{ 25419, 10, -4 },
{ 31297, 10, -4 },
{ 7819, 10, -4 },
{ -61641, 10, -4 },
{ 814, 10, -3 },
{ -53657, 10, -4 },
{ 814, 10, -3 },
{ -38657, 10, -4 },
{ -21374, 10, -4 },
{ -34246, 10, -4 },
{ 46297, 10, -4 },
{ 1814, 10, -3 },
{ -58657, 10, -4 },
{ 46297, 10, -4 },
{ 2314, 10, -3 },
{ -53657, 10, -4 },
{ -14683, 10, -4 },
{ 56297, 10, -4 },
{ -17773, 10, -4 },
{ 61297, 10, -4 },
{ -21279, 10, -4 },
{ -26308, 10, -4 },
{ -21279, 10, -4 },
{ -41081, 10, -4 },
{ -7369, 10, -4 },
{ -1526, 10, -3 },
{ -22546, 10, -4 },
{ -28712, 10, -4 },
{ -4045, 10, -4 },
{ -3528, 10, -3 },
{ -39229, 10, -4 },
{ -55762, 10, -4 },
{ -29872, 10, -4 },
{ -33246, 10, -4 },
{ -42298, 10, -4 },
{ -39056, 10, -4 },
{ -33056, 10, -4 },
{ -36298, 10, -4 },
{ -40069, 10, -4 },
{ 16879, 10, -4 },
{ 10385, 10, -4 },
{ 30789, 10, -4 },
{ 22898, 10, -4 },
{ 34112, 10, -4 },
{ 4352, 10, -4 },
{ 12279, 10, -4 },
{ -59319, 10, -4 },
{ -66899, 10, -4 },
{ 504, 10, -3 },
{ -56757, 10, -4 },
{ 8467, 10, -4 },
{ -19459, 10, -4 },
{ -42883, 10, -4 },
{ 43197, 10, -4 },
{ 2124, 10, -3 },
{ -64857, 10, -4 },
{ -74397, 10, -4 },
{ 2637, 10, -4 },
{ -2534, 10, -3 },
{ -8619, 10, -4 },
{ 59397, 10, -4 },
{ 3624, 10, -3 },
{ 3624, 10, -3 },
{ -64857, 10, -4 },
{ -55557, 10, -4 },
{ -12998, 10, -4 },
{ -5018, 10, -4 },
{ 74397, 10, -4 },
{ 74397, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
38,
39,
40,
41,
44,
45,
46,
47,
51,
52,
53,
55,
58,
59,
62,
64,
65,
66,
70,
71
},
aid2 {
58,
60,
59,
61,
62,
63,
64,
67,
60,
68,
61,
69,
63,
72,
67,
73,
6,
7,
50,
49,
26,
27,
11,
57,
28,
56,
14,
29,
65,
66,
70,
71,
68,
69,
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 { 26, 10, 2 }
},
{
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 22
},
{
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 9
},
{
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 '00000371F07FFE030000000000000000000000000001224489002040
81000000000000000000001E00100820000814E18006010003400710A840226674808000010002
000800001800108110020080000E4000071602030000B030020000000000000000000000000000
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,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[(2R,3S,5
R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin
-1-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]
tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]
[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]m
ethyl 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,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R
)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidin
yl)-2-(hydroxymethyl)-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-3-oxolanyl]o
xy-hydroxyphosphoryl]oxymethyl]-3-oxolanyl]
[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-hydroxy-2-oxolanyl]methyl
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,5R)-5-(4-amino-2-oxopyrimidin
-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-
[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxym
ethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosp
horyl]oxymethyl]oxolan-3-yl]
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxo
lan-2-yl]methyl 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,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R
)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-
yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]o
xy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl
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,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-
[[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4
-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxida
nyl-phosphoryl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]oxolan-
3-yl]
[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-y
l]methyl 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,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S,5
R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidi
n-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahyd
rofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methyl
[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-2-methylol-tetrahydrofuran-3-yl
] 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/C36H49N12O22P3/c37-25-1-5-45(33(51)41-25)29-9-17(
50)22(65-29)14-61-71(55,56)69-19-11-31(47-7-3-27(39)43-35(47)53)67-24(19)16-63
-73(59,60)70-20-12-32(48-8-4-28(40)44-36(48)54)66-23(20)15-62-72(57,58)68-18-1
0-30(64-21(18)13-49)46-6-2-26(38)42-34(46)52/h1-8,17-24,29-32,49-50H,9-16H2,(H
,55,56)(H,57,58)(H,59,60)(H2,37,41,51)(H2,38,42,52)(H2,39,43,53)(H2,40,44,54)/
t17-,18-,19-,20-,21+,22+,23+,24+,29+,30+,31+,32+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KGXREUXBAUBPEU-GKKAMGBHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -91, 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 "1094.22972223"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C36H49N12O22P3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1094.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4C
C(OC4COP(=O)(O)OC5CC(OC5CO)N6C=CC(=NC6=O)N)N7C=CC(=NC7=O)N)N8C=CC(=NC8=O)N)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[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O[C@H]3C[C
@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]
5CO)N6C=CC(=NC6=O)N)N7C=CC(=NC7=O)N)N8C=CC(=NC8=O)N)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 { 479, 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 "1094.22972223"
}
},
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
}
}
}