PC-Compounds ::= {
{
id {
id cid 59011160
},
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
},
element {
s,
s,
s,
p,
p,
p,
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,
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
},
charge {
{
aid 1,
value -1
},
{
aid 20,
value -1
},
{
aid 21,
value -1
}
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
10,
11,
11,
12,
13,
13,
14,
15,
16,
17,
17,
18,
18,
22,
23,
24,
25,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
43,
44,
44,
44,
45,
46,
46,
46,
47,
47,
48,
48,
49,
49,
49,
50,
50,
51,
52,
52,
52,
53,
53,
54,
54,
54,
55,
56,
56,
57,
57,
58,
58,
60,
60,
62,
62,
63,
63,
66,
66,
67,
67,
70,
70,
70,
71,
71,
72,
72
},
aid2 {
4,
5,
6,
9,
12,
19,
10,
16,
20,
14,
15,
21,
39,
43,
42,
45,
40,
38,
48,
51,
47,
52,
55,
46,
50,
56,
53,
105,
57,
110,
59,
61,
64,
65,
68,
43,
58,
59,
45,
60,
61,
51,
63,
64,
55,
66,
68,
59,
65,
107,
61,
69,
64,
73,
68,
74,
69,
116,
117,
73,
118,
119,
74,
120,
121,
39,
41,
75,
47,
76,
42,
44,
77,
43,
78,
79,
50,
80,
81,
45,
82,
83,
84,
48,
49,
85,
86,
87,
57,
88,
51,
89,
90,
91,
92,
93,
53,
56,
94,
54,
95,
55,
96,
97,
98,
99,
100,
101,
102,
62,
103,
67,
104,
65,
70,
71,
106,
72,
108,
69,
109,
111,
112,
113,
73,
114,
74,
115
},
order {
single,
double,
double,
single,
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,
double,
double,
double,
double,
double,
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,
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,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 38,
above 10,
top 39,
bottom 41,
below 75,
parity any,
type tetrahedral
},
tetrahedral {
center 39,
above 7,
top 38,
bottom 47,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 9,
top 42,
bottom 44,
below 77,
parity any,
type tetrahedral
},
tetrahedral {
center 42,
above 8,
top 40,
bottom 50,
below 80,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 7,
top 27,
bottom 41,
below 81,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 8,
top 28,
bottom 44,
below 84,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 14,
top 48,
bottom 49,
below 85,
parity any,
type tetrahedral
},
tetrahedral {
center 48,
above 11,
top 46,
bottom 57,
below 88,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 11,
top 29,
bottom 49,
below 93,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 13,
top 53,
bottom 56,
below 94,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 17,
top 52,
bottom 54,
below 95,
parity any,
type tetrahedral
},
tetrahedral {
center 55,
above 13,
top 30,
bottom 54,
below 98,
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
},
conformers {
{
x {
{ 151786, 10, -4 },
{ 97217, 10, -4 },
{ 153127, 10, -4 },
{ 143696, 10, -4 },
{ 96172, 10, -4 },
{ 162262, 10, -4 },
{ 125085, 10, -4 },
{ 174301, 10, -4 },
{ 149574, 10, -4 },
{ 106117, 10, -4 },
{ 169079, 10, -4 },
{ 137818, 10, -4 },
{ 65404, 10, -4 },
{ 171398, 10, -4 },
{ 16633, 10, -3 },
{ 86227, 10, -4 },
{ 65792, 10, -4 },
{ 148539, 10, -4 },
{ 135606, 10, -4 },
{ 95127, 10, -4 },
{ 158195, 10, -4 },
{ 134316, 10, -4 },
{ 175346, 10, -4 },
{ 172844, 10, -4 },
{ 116995, 10, -4 },
{ 59781, 10, -4 },
{ 116995, 10, -4 },
{ 184006, 10, -4 },
{ 185715, 10, -4 },
{ 48191, 10, -4 },
{ 125655, 10, -4 },
{ 192666, 10, -4 },
{ 189317, 10, -4 },
{ 42839, 10, -4 },
{ 209987, 10, -4 },
{ 205789, 10, -4 },
{ 25896, 10, -4 },
{ 111995, 10, -4 },
{ 121995, 10, -4 },
{ 159519, 10, -4 },
{ 108905, 10, -4 },
{ 164519, 10, -4 },
{ 116995, 10, -4 },
{ 16621, 10, -3 },
{ 175346, 10, -4 },
{ 172443, 10, -4 },
{ 127873, 10, -4 },
{ 165012, 10, -4 },
{ 181103, 10, -4 },
{ 160452, 10, -4 },
{ 179024, 10, -4 },
{ 70404, 10, -4 },
{ 63712, 10, -4 },
{ 54577, 10, -4 },
{ 55622, 10, -4 },
{ 80349, 10, -4 },
{ 15523, 10, -3 },
{ 108335, 10, -4 },
{ 125655, 10, -4 },
{ 192666, 10, -4 },
{ 184006, 10, -4 },
{ 108335, 10, -4 },
{ 195497, 10, -4 },
{ 182625, 10, -4 },
{ 116995, 10, -4 },
{ 3868, 10, -3 },
{ 201327, 10, -4 },
{ 5027, 10, -3 },
{ 201327, 10, -4 },
{ 99675, 10, -4 },
{ 202188, 10, -4 },
{ 31249, 10, -4 },
{ 199098, 10, -4 },
{ 33328, 10, -4 },
{ 11481, 10, -3 },
{ 128119, 10, -4 },
{ 156142, 10, -4 },
{ 105805, 10, -4 },
{ 103241, 10, -4 },
{ 168421, 10, -4 },
{ 122519, 10, -4 },
{ 161195, 10, -4 },
{ 16931, 10, -3 },
{ 175021, 10, -4 },
{ 166655, 10, -4 },
{ 122301, 10, -4 },
{ 129582, 10, -4 },
{ 16111, 10, -3 },
{ 183625, 10, -4 },
{ 187, 10, -1 },
{ 156145, 10, -4 },
{ 155312, 10, -4 },
{ 185013, 10, -4 },
{ 73781, 10, -4 },
{ 58894, 10, -4 },
{ 48512, 10, -4 },
{ 52661, 10, -4 },
{ 57227, 10, -4 },
{ 7864, 10, -3 },
{ 85922, 10, -4 },
{ 149972, 10, -4 },
{ 157553, 10, -4 },
{ 102966, 10, -4 },
{ 192666, 10, -4 },
{ 61184, 10, -4 },
{ 197413, 10, -4 },
{ 131025, 10, -4 },
{ 37391, 10, -4 },
{ 206696, 10, -4 },
{ 150455, 10, -4 },
{ 102775, 10, -4 },
{ 94305, 10, -4 },
{ 96575, 10, -4 },
{ 208253, 10, -4 },
{ 25352, 10, -4 },
{ 215356, 10, -4 },
{ 209987, 10, -4 },
{ 211854, 10, -4 },
{ 203874, 10, -4 },
{ 2, 10, 0 },
{ 27186, 10, -4 }
},
y {
{ -22014, 10, -4 },
{ -9857, 10, -4 },
{ -3983, 10, -4 },
{ -27892, 10, -4 },
{ -19802, 10, -4 },
{ 85, 10, -4 },
{ -3246, 10, -4 },
{ -28356, 10, -4 },
{ -35982, 10, -4 },
{ -20847, 10, -4 },
{ 29924, 10, -4 },
{ -19802, 10, -4 },
{ -17141, 10, -4 },
{ 4152, 10, -4 },
{ -9051, 10, -4 },
{ -18756, 10, -4 },
{ -43014, 10, -4 },
{ 26141, 10, -4 },
{ -3377, 10, -3 },
{ -29747, 10, -4 },
{ 922, 10, -3 },
{ 12632, 10, -4 },
{ -58301, 10, -4 },
{ 479, 10, -2 },
{ 42632, 10, -4 },
{ 343, 10, -4 },
{ 12632, 10, -4 },
{ -43301, 10, -4 },
{ 3631, 10, -3 },
{ -12529, 10, -4 },
{ 27632, 10, -4 },
{ -58301, 10, -4 },
{ 53252, 10, -4 },
{ 3944, 10, -4 },
{ -58301, 10, -4 },
{ 58604, 10, -4 },
{ 7545, 10, -4 },
{ -12757, 10, -4 },
{ -12757, 10, -4 },
{ -34937, 10, -4 },
{ -3246, 10, -4 },
{ -26277, 10, -4 },
{ 2632, 10, -4 },
{ -42368, 10, -4 },
{ -38301, 10, -4 },
{ 14097, 10, -4 },
{ -20847, 10, -4 },
{ 20788, 10, -4 },
{ 19097, 10, -4 },
{ -17141, 10, -4 },
{ 28879, 10, -4 },
{ -25801, 10, -4 },
{ -33233, 10, -4 },
{ -29166, 10, -4 },
{ -1922, 10, -3 },
{ -26847, 10, -4 },
{ 18709, 10, -4 },
{ 17632, 10, -4 },
{ 17632, 10, -4 },
{ -38301, 10, -4 },
{ -53301, 10, -4 },
{ 27632, 10, -4 },
{ 34231, 10, -4 },
{ 45821, 10, -4 },
{ 32632, 10, -4 },
{ -15619, 10, -4 },
{ -43301, 10, -4 },
{ -2747, 10, -4 },
{ -53301, 10, -4 },
{ 32632, 10, -4 },
{ 41662, 10, -4 },
{ -8928, 10, -4 },
{ 51173, 10, -4 },
{ 854, 10, -4 },
{ -18281, 10, -4 },
{ -11787, 10, -4 },
{ -29737, 10, -4 },
{ 2123, 10, -4 },
{ -5768, 10, -4 },
{ -21458, 10, -4 },
{ 5446, 10, -4 },
{ -46012, 10, -4 },
{ -47738, 10, -4 },
{ -44492, 10, -4 },
{ 11875, 10, -4 },
{ -23565, 10, -4 },
{ -26807, 10, -4 },
{ 25607, 10, -4 },
{ 13433, 10, -4 },
{ 21013, 10, -4 },
{ -12681, 10, -4 },
{ -20608, 10, -4 },
{ 27274, 10, -4 },
{ -20602, 10, -4 },
{ -37135, 10, -4 },
{ -27876, 10, -4 },
{ -35062, 10, -4 },
{ -13232, 10, -4 },
{ -32806, 10, -4 },
{ -29565, 10, -4 },
{ 15424, 10, -4 },
{ 12961, 10, -4 },
{ 14532, 10, -4 },
{ -32101, 10, -4 },
{ -47163, 10, -4 },
{ 28334, 10, -4 },
{ 30732, 10, -4 },
{ -21684, 10, -4 },
{ -40201, 10, -4 },
{ 32037, 10, -4 },
{ 38001, 10, -4 },
{ 35732, 10, -4 },
{ 27262, 10, -4 },
{ 40373, 10, -4 },
{ -10844, 10, -4 },
{ -55201, 10, -4 },
{ -64501, 10, -4 },
{ 57315, 10, -4 },
{ 64501, 10, -4 },
{ 5629, 10, -4 },
{ 1361, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wedge-down,
wavy,
wedge-up,
wedge-down,
wedge-up,
wavy,
wedge-up,
wedge-up,
wedge-down,
wavy,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
38,
39,
40,
42,
43,
45,
46,
48,
51,
52,
53,
55,
58,
60,
62,
63,
66,
67,
71,
72
},
aid2 {
58,
59,
60,
61,
63,
64,
66,
68,
59,
65,
61,
69,
64,
73,
68,
74,
10,
47,
9,
50,
27,
28,
14,
57,
29,
56,
17,
30,
62,
67,
65,
71,
72,
69,
73,
74
}
}
}
}
}
},
charge -3,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 265, 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 "2021.10.14"
},
value ival 23
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 6
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371F07FFE036000000000000000000000000001224489002040
81000000000000000000001E00100820000C14E18006030003C00710A842237674808000010002
000800011800508110020081000E40000F17220300C0B030020000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2
-[[[(2R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-(hydroxymethyl)tetrahydrofuran-
3-yl]oxy-oxido-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-sulfido-phos
phoryl]oxymethyl]-4-[[(2R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetra
hydrofuran-2-yl]methoxy-oxido-phosphinothioyl]oxy-tetrahydrofuran-2-yl]-5-meth
yl-pyrimidine-2,4-dione"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-
[[[(2R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-(hydroxymethyl)-3-oxolanyl]oxy-ox
idophosphinothioyl]oxymethyl]-3-oxolanyl]oxy-sulfidophosphoryl]oxymethyl]-4-[[
(2R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-hydroxy-2-oxolanyl]methoxy-oxidophos
phinothioyl]oxy-2-oxolanyl]-5-methylpyrimidine-2,4-dione"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-[(2R,5R)-5-[[[(2R,5R)-5-(4-a
mino-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin
-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-
3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[[(2R,5R)-5-(4-amino-2-o
xopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-
2-yl]-5-methylpyrimidine-2,4-dione"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-
[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-ox
idophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[[
(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophos
phinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-[(2R,5R)-5-[[[(2R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimi
din-1-yl)-2-[[[(2R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxym
ethyl)oxolan-3-yl]oxy-oxidanidyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sul
fanidyl-phosphoryl]oxymethyl]-4-[[(2R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidi
n-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanidyl-phosphinothioyl]oxy-oxolan-2
-yl]-5-methyl-pyrimidine-2,4-dione"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-
2-[[[(2R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-2-methylol-tetrahydrofuran-3-yl
]oxy-oxido-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-sulfido-phosphory
l]oxymethyl]-4-[[(2R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-hydroxy-tetrahydr
ofuran-2-yl]methoxy-oxido-thiophosphoryl]oxy-tetrahydrofuran-2-yl]-5-methyl-py
rimidine-2,4-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C37H50N11O20P3S3/c1-17-12-48(37(55)44-33(17)51)32
-11-21(68-69(56,72)59-14-23-18(50)8-29(63-23)45-5-2-26(38)41-34(45)52)25(65-32
)16-61-71(58,74)67-20-10-31(47-7-4-28(40)43-36(47)54)64-24(20)15-60-70(57,73)6
6-19-9-30(62-22(19)13-49)46-6-3-27(39)42-35(46)53/h2-7,12,18-25,29-32,49-50H,8
-11,13-16H2,1H3,(H,56,72)(H,57,73)(H,58,74)(H2,38,41,52)(H2,39,42,53)(H2,40,43
,54)(H,44,51,55)/p-3/t18?,19?,20?,21?,22-,23-,24-,25-,29-,30-,31-,32-,69?,70?,
71?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JSFSDWDBZUCOJE-FZZFGBMFSA-K"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -42, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1154.13738244"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C37H47N11O20P3S3-3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1155.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(OC3CC(OC3COP(=S)([O-])
OC4CC(OC4CO)N5C=CC(=NC5=O)N)N6C=CC(=NC6=O)N)[S-])OP(=S)([O-])OCC7C(CC(O7)N8C=C
C(=NC8=O)N)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CN(C(=O)NC1=O)[C@H]2CC([C@H](O2)COP(=O)(OC3C[C@@H](O[C
@@H]3COP(=S)([O-])OC4C[C@@H](O[C@@H]4CO)N5C=CC(=NC5=O)N)N6C=CC(=NC6=O)N)[S-])O
P(=S)([O-])OC[C@@H]7C(C[C@@H](O7)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 "2021.10.14"
},
value fval { 487, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1154.13738244"
}
},
count {
heavy-atom 74,
atom-chiral 12,
atom-chiral-def 8,
atom-chiral-undef 4,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}