PC-Compounds ::= {
{
id {
id cid 10147494
},
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
},
element {
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,
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,
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,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
13,
14,
17,
18,
21,
22,
23,
24,
27,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
41,
42,
42,
43,
43,
46,
46,
47,
47,
48,
48,
49,
49
},
aid2 {
11,
15,
17,
19,
12,
16,
18,
20,
15,
23,
25,
52,
16,
24,
26,
53,
38,
40,
39,
41,
34,
66,
35,
67,
36,
68,
37,
69,
42,
43,
44,
45,
76,
77,
50,
51,
79,
80,
52,
53,
40,
44,
46,
41,
45,
47,
44,
50,
72,
45,
51,
73,
52,
53,
78,
36,
38,
54,
37,
39,
55,
40,
56,
41,
57,
42,
58,
43,
59,
60,
61,
62,
63,
64,
65,
48,
70,
49,
71,
50,
74,
51,
75
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
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,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 34,
above 7,
top 36,
bottom 38,
below 54,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 8,
top 37,
bottom 39,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 9,
top 40,
bottom 34,
below 56,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 10,
top 41,
bottom 35,
below 57,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 5,
top 34,
bottom 42,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 6,
top 35,
bottom 43,
below 59,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 5,
top 29,
bottom 36,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 6,
top 30,
bottom 37,
below 61,
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
},
conformers {
{
x {
{ 132201, 10, -4 },
{ 68909, 10, -4 },
{ 116378, 10, -4 },
{ 84732, 10, -4 },
{ 164661, 10, -4 },
{ 50298, 10, -4 },
{ 158902, 10, -4 },
{ 3133, 10, -3 },
{ 180183, 10, -4 },
{ 24608, 10, -4 },
{ 142147, 10, -4 },
{ 63031, 10, -4 },
{ 173797, 10, -4 },
{ 59529, 10, -4 },
{ 122256, 10, -4 },
{ 74787, 10, -4 },
{ 133247, 10, -4 },
{ 76999, 10, -4 },
{ 131156, 10, -4 },
{ 60819, 10, -4 },
{ 208438, 10, -4 },
{ 42208, 10, -4 },
{ 124469, 10, -4 },
{ 85778, 10, -4 },
{ 108288, 10, -4 },
{ 83687, 10, -4 },
{ 114568, 10, -4 },
{ 98745, 10, -4 },
{ 182457, 10, -4 },
{ 42208, 10, -4 },
{ 191117, 10, -4 },
{ 50868, 10, -4 },
{ 100555, 10, -4 },
{ 16297, 10, -3 },
{ 37208, 10, -4 },
{ 172751, 10, -4 },
{ 34118, 10, -4 },
{ 15797, 10, -3 },
{ 47208, 10, -4 },
{ 173797, 10, -4 },
{ 42208, 10, -4 },
{ 148025, 10, -4 },
{ 53086, 10, -4 },
{ 182457, 10, -4 },
{ 50868, 10, -4 },
{ 191117, 10, -4 },
{ 33548, 10, -4 },
{ 199777, 10, -4 },
{ 33548, 10, -4 },
{ 199777, 10, -4 },
{ 42208, 10, -4 },
{ 110501, 10, -4 },
{ 94677, 10, -4 },
{ 166872, 10, -4 },
{ 31085, 10, -4 },
{ 178539, 10, -4 },
{ 33148, 10, -4 },
{ 155748, 10, -4 },
{ 53332, 10, -4 },
{ 178996, 10, -4 },
{ 36684, 10, -4 },
{ 142452, 10, -4 },
{ 149733, 10, -4 },
{ 47514, 10, -4 },
{ 54795, 10, -4 },
{ 162547, 10, -4 },
{ 33852, 10, -4 },
{ 178894, 10, -4 },
{ 2, 10, 0 },
{ 191117, 10, -4 },
{ 28179, 10, -4 },
{ 191117, 10, -4 },
{ 56238, 10, -4 },
{ 205147, 10, -4 },
{ 28179, 10, -4 },
{ 128231, 10, -4 },
{ 76351, 10, -4 },
{ 98034, 10, -4 },
{ 12382, 10, -3 },
{ 80762, 10, -4 }
},
y {
{ -3157, 10, -3 },
{ -339, 10, -3 },
{ -24525, 10, -4 },
{ -10435, 10, -4 },
{ -45001, 10, -4 },
{ 21256, 10, -4 },
{ -19774, 10, -4 },
{ 3655, 10, -4 },
{ -24297, 10, -4 },
{ 24346, 10, -4 },
{ -30524, 10, -4 },
{ 47, 10, -2 },
{ -60933, 10, -4 },
{ 37133, 10, -4 },
{ -32615, 10, -4 },
{ -1148, 10, -3 },
{ -41515, 10, -4 },
{ 2488, 10, -4 },
{ -21624, 10, -4 },
{ -9268, 10, -4 },
{ -60933, 10, -4 },
{ 67133, 10, -4 },
{ -18647, 10, -4 },
{ -2038, 10, -3 },
{ -30403, 10, -4 },
{ -49, 10, -3 },
{ -7299, 10, -4 },
{ -254, 10, -4 },
{ -45933, 10, -4 },
{ 37133, 10, -4 },
{ -60933, 10, -4 },
{ 52133, 10, -4 },
{ -1748, 10, -3 },
{ -28909, 10, -4 },
{ 11745, 10, -4 },
{ -30988, 10, -4 },
{ 21256, 10, -4 },
{ -37569, 10, -4 },
{ 11745, 10, -4 },
{ -40933, 10, -4 },
{ 27133, 10, -4 },
{ -38615, 10, -4 },
{ 3655, 10, -4 },
{ -55933, 10, -4 },
{ 42133, 10, -4 },
{ -40933, 10, -4 },
{ 42133, 10, -4 },
{ -45933, 10, -4 },
{ 52133, 10, -4 },
{ -55933, 10, -4 },
{ 57133, 10, -4 },
{ -16435, 10, -4 },
{ -939, 10, -3 },
{ -24091, 10, -4 },
{ 12715, 10, -4 },
{ -3321, 10, -3 },
{ 27379, 10, -4 },
{ -43358, 10, -4 },
{ 12715, 10, -4 },
{ -37557, 10, -4 },
{ 29948, 10, -4 },
{ -41332, 10, -4 },
{ -44574, 10, -4 },
{ 937, 10, -4 },
{ -2305, 10, -4 },
{ -14758, 10, -4 },
{ -2009, 10, -4 },
{ -18232, 10, -4 },
{ 20197, 10, -4 },
{ -34733, 10, -4 },
{ 39033, 10, -4 },
{ -67133, 10, -4 },
{ 55233, 10, -4 },
{ -42833, 10, -4 },
{ 55233, 10, -4 },
{ -45159, 10, -4 },
{ 8654, 10, -4 },
{ -23144, 10, -4 },
{ -12481, 10, -4 },
{ -24024, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
29,
29,
30,
30,
31,
31,
32,
32,
34,
35,
36,
37,
38,
39,
40,
41,
46,
47,
48,
49
},
aid2 {
44,
46,
45,
47,
44,
50,
45,
51,
7,
8,
9,
10,
42,
43,
29,
30,
48,
49,
50,
51
}
}
}
}
}
},
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 { 168, 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 24
},
{
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 11
},
{
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 14
},
{
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 '00000371E07BBE038000000000000000000000000001224000002040
00000000000000000000001E08100820000814E18006010003C007108840215650808000000002
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)-3,4-dihydroxy-
tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-[[[[(2R,3S,4R,5R)-5-(2,4-d
ioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phospho
ryl]oxy-hydroxy-phosphoryl]carbonylcarbamoyl]phosphinic acid"
},
{
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)-3,4-dihydroxy-
2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-[[[[[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-py
rimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosp
horyl]-oxomethyl]amino]-oxomethyl]phosphinic acid"
},
{
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)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[[[(2
R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy
oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]carbonylcarbamoyl]
phosphinic acid"
},
{
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)-3,4-dihydroxyo
xolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimid
in-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphospho
ryl]carbonylcarbamoyl]phosphinic acid"
},
{
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
,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-[[[[(2R,3S,4R,5R)-
5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-
oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]carbonylcarbamoyl]phosphinic acid"
},
{
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)-3,4-dihydroxy
-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-[[[[(2R,3S,4R,5R)-5-(2,4-
diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosp
horyl]oxy-hydroxy-phosphoryl]carbonylcarbamoyl]phosphinic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H27N5O24P4/c26-9-1-3-24(17(32)21-9)15-13(30)11
(28)7(46-15)5-44-52(40,41)48-50(36,37)19(34)23-20(35)51(38,39)49-53(42,43)45-6
-8-12(29)14(31)16(47-8)25-4-2-10(27)22-18(25)33/h1-4,7-8,11-16,28-31H,5-6H2,(H
,36,37)(H,38,39)(H,40,41)(H,42,43)(H,21,26,32)(H,22,27,33)(H,23,34,35)/t7-,8-,
11-,12-,13-,14-,15-,16-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FOJYNPDHVKKTFG-NCOIDOBVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -97, 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 "844.99964474"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H27N5O24P4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "845.3"
},
{
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)OP(=O)(C(=O)NC(=O)P(
=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=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)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP
(=O)(C(=O)NC(=O)P(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=
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 { 431, 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 "844.99964474"
}
},
count {
heavy-atom 53,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}