PC-Compounds ::= {
{
id {
id cid 56946418
},
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
},
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,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
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,
16,
19,
20,
21,
23,
25,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
35,
35,
35,
36,
36,
37,
37,
38,
39,
39,
40,
40,
42,
42,
44,
44,
45,
45,
46,
46
},
aid2 {
11,
15,
16,
18,
12,
17,
21,
15,
22,
23,
24,
17,
22,
25,
26,
33,
34,
37,
38,
31,
61,
32,
62,
35,
63,
36,
64,
39,
40,
41,
43,
71,
47,
48,
72,
73,
74,
34,
41,
42,
38,
43,
44,
41,
47,
67,
43,
48,
69,
32,
33,
49,
34,
50,
39,
51,
52,
36,
37,
53,
38,
54,
40,
55,
56,
57,
58,
59,
60,
45,
65,
46,
66,
47,
68,
48,
70
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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 2,
above 12,
top 17,
bottom 21,
below -1,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 7,
top 32,
bottom 33,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 8,
top 34,
bottom 31,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 5,
top 31,
bottom 39,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 5,
top 27,
bottom 32,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 9,
top 36,
bottom 37,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 10,
top 38,
bottom 35,
below 54,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 6,
top 35,
bottom 40,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 6,
top 28,
bottom 36,
below 56,
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
},
conformers {
{
x {
{ 68909, 10, -4 },
{ 116378, 10, -4 },
{ 84732, 10, -4 },
{ 100555, 10, -4 },
{ 50298, 10, -4 },
{ 134989, 10, -4 },
{ 3133, 10, -3 },
{ 24608, 10, -4 },
{ 153957, 10, -4 },
{ 16068, 10, -3 },
{ 63031, 10, -4 },
{ 122256, 10, -4 },
{ 59529, 10, -4 },
{ 125759, 10, -4 },
{ 74787, 10, -4 },
{ 76999, 10, -4 },
{ 106433, 10, -4 },
{ 60819, 10, -4 },
{ 42208, 10, -4 },
{ 143079, 10, -4 },
{ 120446, 10, -4 },
{ 94677, 10, -4 },
{ 85778, 10, -4 },
{ 83687, 10, -4 },
{ 108645, 10, -4 },
{ 92465, 10, -4 },
{ 42208, 10, -4 },
{ 143079, 10, -4 },
{ 50868, 10, -4 },
{ 134419, 10, -4 },
{ 37208, 10, -4 },
{ 34118, 10, -4 },
{ 47208, 10, -4 },
{ 42208, 10, -4 },
{ 148079, 10, -4 },
{ 151169, 10, -4 },
{ 138079, 10, -4 },
{ 143079, 10, -4 },
{ 53086, 10, -4 },
{ 132201, 10, -4 },
{ 50868, 10, -4 },
{ 33548, 10, -4 },
{ 134419, 10, -4 },
{ 15174, 10, -3 },
{ 33548, 10, -4 },
{ 15174, 10, -3 },
{ 42208, 10, -4 },
{ 143079, 10, -4 },
{ 31085, 10, -4 },
{ 29734, 10, -4 },
{ 53332, 10, -4 },
{ 36684, 10, -4 },
{ 154203, 10, -4 },
{ 152139, 10, -4 },
{ 131956, 10, -4 },
{ 148604, 10, -4 },
{ 47514, 10, -4 },
{ 54795, 10, -4 },
{ 137774, 10, -4 },
{ 130492, 10, -4 },
{ 33852, 10, -4 },
{ 2, 10, 0 },
{ 160123, 10, -4 },
{ 165288, 10, -4 },
{ 28179, 10, -4 },
{ 157109, 10, -4 },
{ 56238, 10, -4 },
{ 28179, 10, -4 },
{ 12905, 10, -3 },
{ 157109, 10, -4 },
{ 76351, 10, -4 },
{ 126612, 10, -4 },
{ 80762, 10, -4 },
{ 107997, 10, -4 }
},
y {
{ 10567, 10, -4 },
{ -10567, 10, -4 },
{ 3522, 10, -4 },
{ -3522, 10, -4 },
{ 35213, 10, -4 },
{ -35213, 10, -4 },
{ 17612, 10, -4 },
{ 38303, 10, -4 },
{ -17612, 10, -4 },
{ -38303, 10, -4 },
{ 18658, 10, -4 },
{ -18658, 10, -4 },
{ 51091, 10, -4 },
{ -51091, 10, -4 },
{ 2477, 10, -4 },
{ 16445, 10, -4 },
{ -11613, 10, -4 },
{ 4689, 10, -4 },
{ 81091, 10, -4 },
{ -81091, 10, -4 },
{ -1432, 10, -4 },
{ 4568, 10, -4 },
{ -6423, 10, -4 },
{ 13468, 10, -4 },
{ 2355, 10, -4 },
{ -94, 10, -2 },
{ 51091, 10, -4 },
{ -51091, 10, -4 },
{ 66091, 10, -4 },
{ -66091, 10, -4 },
{ 25702, 10, -4 },
{ 35213, 10, -4 },
{ 25702, 10, -4 },
{ 41091, 10, -4 },
{ -25702, 10, -4 },
{ -35213, 10, -4 },
{ -25702, 10, -4 },
{ -41091, 10, -4 },
{ 17612, 10, -4 },
{ -17612, 10, -4 },
{ 56091, 10, -4 },
{ 56091, 10, -4 },
{ -56091, 10, -4 },
{ -56091, 10, -4 },
{ 66091, 10, -4 },
{ -66091, 10, -4 },
{ 71091, 10, -4 },
{ -71091, 10, -4 },
{ 26672, 10, -4 },
{ 30829, 10, -4 },
{ 26672, 10, -4 },
{ 43906, 10, -4 },
{ -26672, 10, -4 },
{ -41337, 10, -4 },
{ -26672, 10, -4 },
{ -43906, 10, -4 },
{ 14894, 10, -4 },
{ 11652, 10, -4 },
{ -14894, 10, -4 },
{ -11652, 10, -4 },
{ 11948, 10, -4 },
{ 34154, 10, -4 },
{ -1826, 10, -3 },
{ -34154, 10, -4 },
{ 52991, 10, -4 },
{ -52991, 10, -4 },
{ 69191, 10, -4 },
{ 69191, 10, -4 },
{ -69191, 10, -4 },
{ -69191, 10, -4 },
{ 22611, 10, -4 },
{ -784, 10, -4 },
{ -10067, 10, -4 },
{ 8521, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
33,
34,
35,
36,
37,
38,
42,
44,
45,
46
},
aid2 {
21,
41,
42,
43,
44,
41,
47,
43,
48,
7,
8,
39,
27,
9,
10,
40,
28,
45,
46,
47,
48
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.02.08"
},
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 { 15, 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 10
},
{
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
00000000000000000000001E00100820000814E18006010003C007108840215650808000000002
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-phosphanyl]
[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-
yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] 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)-3,4-dihydroxy-
2-oxolanyl]methoxy-hydroxyphosphino]
[[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy
-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 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)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl]
[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-
dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 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)-3,4-dihydroxyo
xolan-2-yl]methoxy-hydroxyphosphanyl]
[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy
-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 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
,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphanyl]
[[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)ox
olan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl] 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)-3,4-dihydroxy
-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphino]
[[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2
-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] 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/C18H26N4O22P4/c23-9-1-3-21(17(29)19-9)15-13(27)11
(25)7(40-15)5-38-45(31)42-47(34,35)44-48(36,37)43-46(32,33)39-6-8-12(26)14(28)
16(41-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28,31H,5-6H2,(H,32,33)(H,34
,35)(H,36,37)(H,19,23,29)(H,20,24,30)/t7-,8-,11-,12-,13-,14-,15-,16-,45+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XPZPCWBYQGFXGC-UINVELJSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -85, 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 "773.99891646"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H26N4O22P4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "774.3"
},
{
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)OP(=O)(O)OP(=O)(O)OP(=O)
(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=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)CO[P@](O)OP(
=O)(O)OP(=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"
},
{
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 { 377, 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 "773.99891646"
}
},
count {
heavy-atom 48,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}