PC-Compounds ::= {
{
id {
id cid 56946201
},
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
},
element {
p,
p,
p,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
3,
3,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
12,
14,
16,
18,
19,
20,
21,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
31,
31,
31,
32,
32,
33,
33,
34,
35,
35,
36,
36,
38,
38,
40,
40,
41,
41,
42,
42
},
aid2 {
10,
13,
16,
17,
11,
15,
19,
13,
15,
21,
22,
29,
30,
33,
34,
27,
57,
28,
58,
31,
59,
32,
60,
35,
36,
37,
39,
67,
43,
68,
44,
69,
30,
37,
38,
34,
39,
40,
37,
43,
63,
39,
44,
65,
28,
29,
45,
30,
46,
35,
47,
48,
32,
33,
49,
34,
50,
36,
51,
52,
53,
54,
55,
56,
41,
61,
42,
62,
43,
64,
44,
66
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 2,
above 11,
top 19,
bottom 15,
below -1,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 6,
top 28,
bottom 29,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 7,
top 30,
bottom 27,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 4,
top 27,
bottom 35,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 4,
top 23,
bottom 28,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 8,
top 32,
bottom 33,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 9,
top 34,
bottom 31,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 5,
top 31,
bottom 36,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 5,
top 24,
bottom 32,
below 52,
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
},
conformers {
{
x {
{ 68909, 10, -4 },
{ 100555, 10, -4 },
{ 84732, 10, -4 },
{ 50298, 10, -4 },
{ 133015, 10, -4 },
{ 3133, 10, -3 },
{ 24608, 10, -4 },
{ 127256, 10, -4 },
{ 148537, 10, -4 },
{ 63031, 10, -4 },
{ 110501, 10, -4 },
{ 59529, 10, -4 },
{ 74787, 10, -4 },
{ 14215, 10, -3 },
{ 94677, 10, -4 },
{ 76999, 10, -4 },
{ 60819, 10, -4 },
{ 42208, 10, -4 },
{ 96488, 10, -4 },
{ 176791, 10, -4 },
{ 85778, 10, -4 },
{ 83687, 10, -4 },
{ 42208, 10, -4 },
{ 150811, 10, -4 },
{ 50868, 10, -4 },
{ 159471, 10, -4 },
{ 37208, 10, -4 },
{ 34118, 10, -4 },
{ 47208, 10, -4 },
{ 42208, 10, -4 },
{ 131324, 10, -4 },
{ 141105, 10, -4 },
{ 126324, 10, -4 },
{ 14215, 10, -3 },
{ 53086, 10, -4 },
{ 116378, 10, -4 },
{ 50868, 10, -4 },
{ 33548, 10, -4 },
{ 150811, 10, -4 },
{ 159471, 10, -4 },
{ 33548, 10, -4 },
{ 168131, 10, -4 },
{ 42208, 10, -4 },
{ 168131, 10, -4 },
{ 31085, 10, -4 },
{ 29734, 10, -4 },
{ 53332, 10, -4 },
{ 36684, 10, -4 },
{ 135225, 10, -4 },
{ 146893, 10, -4 },
{ 124102, 10, -4 },
{ 14735, 10, -3 },
{ 47514, 10, -4 },
{ 54795, 10, -4 },
{ 110806, 10, -4 },
{ 118087, 10, -4 },
{ 33852, 10, -4 },
{ 2, 10, 0 },
{ 1309, 10, -2 },
{ 147247, 10, -4 },
{ 28179, 10, -4 },
{ 159471, 10, -4 },
{ 56238, 10, -4 },
{ 28179, 10, -4 },
{ 159471, 10, -4 },
{ 1735, 10, -2 },
{ 76351, 10, -4 },
{ 100132, 10, -4 },
{ 80762, 10, -4 }
},
y {
{ -10435, 10, -4 },
{ -24525, 10, -4 },
{ -1748, 10, -3 },
{ 14211, 10, -4 },
{ -37956, 10, -4 },
{ -339, 10, -3 },
{ 17301, 10, -4 },
{ -12729, 10, -4 },
{ -17252, 10, -4 },
{ -2345, 10, -4 },
{ -2348, 10, -3 },
{ 30088, 10, -4 },
{ -18525, 10, -4 },
{ -53888, 10, -4 },
{ -16435, 10, -4 },
{ -4557, 10, -4 },
{ -16313, 10, -4 },
{ 60088, 10, -4 },
{ -3366, 10, -3 },
{ -53888, 10, -4 },
{ -27425, 10, -4 },
{ -7535, 10, -4 },
{ 30088, 10, -4 },
{ -38888, 10, -4 },
{ 45088, 10, -4 },
{ -53888, 10, -4 },
{ 47, 10, -2 },
{ 14211, 10, -4 },
{ 47, 10, -2 },
{ 20088, 10, -4 },
{ -21864, 10, -4 },
{ -23943, 10, -4 },
{ -30524, 10, -4 },
{ -33888, 10, -4 },
{ -339, 10, -3 },
{ -3157, 10, -3 },
{ 35088, 10, -4 },
{ 35088, 10, -4 },
{ -48888, 10, -4 },
{ -33888, 10, -4 },
{ 45088, 10, -4 },
{ -38888, 10, -4 },
{ 50088, 10, -4 },
{ -48888, 10, -4 },
{ 567, 10, -3 },
{ 9827, 10, -4 },
{ 567, 10, -3 },
{ 22903, 10, -4 },
{ -17046, 10, -4 },
{ -26165, 10, -4 },
{ -36313, 10, -4 },
{ -30512, 10, -4 },
{ -6108, 10, -4 },
{ -935, 10, -3 },
{ -34288, 10, -4 },
{ -3753, 10, -3 },
{ -9054, 10, -4 },
{ 13152, 10, -4 },
{ -7713, 10, -4 },
{ -11187, 10, -4 },
{ 31989, 10, -4 },
{ -27688, 10, -4 },
{ 48188, 10, -4 },
{ 48188, 10, -4 },
{ -60088, 10, -4 },
{ -35788, 10, -4 },
{ 1609, 10, -4 },
{ -38676, 10, -4 },
{ -31069, 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,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
29,
30,
31,
32,
33,
34,
38,
40,
41,
42
},
aid2 {
19,
37,
38,
39,
40,
37,
43,
39,
44,
6,
7,
35,
23,
8,
9,
36,
24,
41,
42,
43,
44
}
}
}
}
}
},
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 { 132, 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 19
},
{
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 12
},
{
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 '00000371E07BBE030000000000000000000000000001224000002040
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-y
l]methoxy-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] 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-d
ihydroxyoxolan-2-yl]methoxy-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] 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)oxo
lan-2-yl]methoxy-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] 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/C18H25N4O19P3/c23-9-1-3-21(17(29)19-9)15-13(27)11
(25)7(38-15)5-36-42(31)40-44(34,35)41-43(32,33)37-6-8-12(26)14(28)16(39-8)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,19,23
,29)(H,20,24,30)/t7-,8-,11-,12-,13-,14-,15-,16-,42-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AZFXTEIZCDGROE-NKVYBXCISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -74, 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 "694.03258557"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H25N4O19P3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "694.3"
},
{
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)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)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 { 33, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "694.03258557"
}
},
count {
heavy-atom 44,
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
}
}
}