PC-Compounds ::= {
{
id {
id cid 71211376
},
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
},
element {
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
4,
5,
5,
6,
7,
8,
10,
11,
12,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
22,
22,
24,
24,
25,
25,
25,
26,
26,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
35,
35
},
aid2 {
4,
7,
8,
9,
6,
11,
12,
13,
20,
21,
18,
19,
25,
22,
28,
48,
23,
30,
55,
27,
34,
67,
21,
23,
24,
23,
27,
46,
19,
20,
36,
21,
37,
22,
38,
39,
40,
41,
26,
42,
43,
44,
45,
27,
47,
29,
49,
50,
31,
51,
52,
32,
53,
54,
34,
56,
57,
33,
58,
59,
35,
60,
61,
62,
63,
64,
65,
66
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 4,
top 19,
bottom 20,
below 36,
parity any,
type tetrahedral
},
tetrahedral {
center 19,
above 5,
top 18,
bottom 21,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 3,
top 18,
bottom 22,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 3,
top 16,
bottom 19,
below 39,
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
},
conformers {
{
x {
{ 38222, 10, -4 },
{ 71733, 10, -4 },
{ 53122, 10, -4 },
{ 34154, 10, -4 },
{ 27431, 10, -4 },
{ 65855, 10, -4 },
{ 42289, 10, -4 },
{ 29086, 10, -4 },
{ 47357, 10, -4 },
{ 62353, 10, -4 },
{ 77611, 10, -4 },
{ 79823, 10, -4 },
{ 63643, 10, -4 },
{ 45032, 10, -4 },
{ 3279, 10, -3 },
{ 45032, 10, -4 },
{ 53692, 10, -4 },
{ 40032, 10, -4 },
{ 36942, 10, -4 },
{ 50032, 10, -4 },
{ 45032, 10, -4 },
{ 5591, 10, -3 },
{ 53692, 10, -4 },
{ 36372, 10, -4 },
{ 2, 10, 0 },
{ 36372, 10, -4 },
{ 45032, 10, -4 },
{ 36411, 10, -4 },
{ 40479, 10, -4 },
{ 87556, 10, -4 },
{ 34601, 10, -4 },
{ 93434, 10, -4 },
{ 103379, 10, -4 },
{ 38668, 10, -4 },
{ 109257, 10, -4 },
{ 33908, 10, -4 },
{ 32558, 10, -4 },
{ 56156, 10, -4 },
{ 39508, 10, -4 },
{ 50338, 10, -4 },
{ 57619, 10, -4 },
{ 31003, 10, -4 },
{ 15851, 10, -4 },
{ 15392, 10, -4 },
{ 24149, 10, -4 },
{ 59062, 10, -4 },
{ 31003, 10, -4 },
{ 2407, 10, -3 },
{ 32104, 10, -4 },
{ 31271, 10, -4 },
{ 44786, 10, -4 },
{ 45619, 10, -4 },
{ 93129, 10, -4 },
{ 85847, 10, -4 },
{ 79175, 10, -4 },
{ 30294, 10, -4 },
{ 29461, 10, -4 },
{ 87861, 10, -4 },
{ 95143, 10, -4 },
{ 108952, 10, -4 },
{ 10167, 10, -3 },
{ 42975, 10, -4 },
{ 43808, 10, -4 },
{ 104241, 10, -4 },
{ 112901, 10, -4 },
{ 114273, 10, -4 },
{ 35312, 10, -4 }
},
y {
{ -7637, 10, -4 },
{ -5546, 10, -4 },
{ 191, 10, -2 },
{ 1499, 10, -4 },
{ 2219, 10, -3 },
{ 2544, 10, -4 },
{ -16772, 10, -4 },
{ -11704, 10, -4 },
{ -3569, 10, -4 },
{ 34977, 10, -4 },
{ -13636, 10, -4 },
{ 332, 10, -4 },
{ -11424, 10, -4 },
{ 64978, 10, -4 },
{ -59314, 10, -4 },
{ 34977, 10, -4 },
{ 49978, 10, -4 },
{ 9589, 10, -4 },
{ 191, 10, -2 },
{ 9589, 10, -4 },
{ 24977, 10, -4 },
{ 1499, 10, -4 },
{ 39977, 10, -4 },
{ 39977, 10, -4 },
{ 15498, 10, -4 },
{ 49978, 10, -4 },
{ 54978, 10, -4 },
{ -24862, 10, -4 },
{ -33998, 10, -4 },
{ -12591, 10, -4 },
{ -42088, 10, -4 },
{ -20681, 10, -4 },
{ -19636, 10, -4 },
{ -51223, 10, -4 },
{ -27726, 10, -4 },
{ 10559, 10, -4 },
{ 14716, 10, -4 },
{ 10559, 10, -4 },
{ 27792, 10, -4 },
{ -1219, 10, -4 },
{ -4461, 10, -4 },
{ 36877, 10, -4 },
{ 20106, 10, -4 },
{ 1135, 10, -3 },
{ 10891, 10, -4 },
{ 53077, 10, -4 },
{ 53077, 10, -4 },
{ -806, 10, -3 },
{ -20402, 10, -4 },
{ -28329, 10, -4 },
{ -38458, 10, -4 },
{ -30531, 10, -4 },
{ -9873, 10, -4 },
{ -6631, 10, -4 },
{ 6498, 10, -4 },
{ -37628, 10, -4 },
{ -45555, 10, -4 },
{ -23399, 10, -4 },
{ -26641, 10, -4 },
{ -16918, 10, -4 },
{ -13676, 10, -4 },
{ -55683, 10, -4 },
{ -47756, 10, -4 },
{ -3137, 10, -3 },
{ -32742, 10, -4 },
{ -24082, 10, -4 },
{ -64978, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic
},
aid1 {
16,
16,
17,
17,
18,
19,
20,
21,
24,
26
},
aid2 {
23,
24,
23,
27,
4,
5,
22,
16,
26,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 841, 10, 0 }
},
{
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 13
},
{
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 4
},
{
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 16
},
{
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 '00000371F07B3C030000000000000000000000000001200000002000
00000000000000000000001E00100820000814E18006030003C007108840215650808000000002
000800000800408310020080000F40000F17221200C0F030020000000000000000000000000000
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,4S,5R)-2-[[butoxy(hydroxy)phosphoryl]oxymethyl]-5-(2,
4-dioxopyrimidin-1-yl)-4-methoxy-tetrahydrofuran-3-yl] 4-hydroxybutyl 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,4S,5R)-2-[[butoxy(hydroxy)phosphoryl]oxymethyl]-5-(2,
4-dioxo-1-pyrimidinyl)-4-methoxy-3-oxolanyl] 4-hydroxybutyl 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,4S,5R)-2-[[butoxy(hydroxy)phosph
oryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]
4-hydroxybutyl 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,4S,5R)-2-[[butoxy(hydroxy)phosphoryl]oxymethyl]-5-(2,
4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] 4-hydroxybutyl 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,4S,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-[[b
utoxy(oxidanyl)phosphoryl]oxymethyl]-4-methoxy-oxolan-3-yl] 4-oxidanylbutyl
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,4S,5R)-2-[[butoxy(hydroxy)phosphoryl]oxymethyl]-5-(2,
4-diketopyrimidin-1-yl)-4-methoxy-tetrahydrofuran-3-yl] 4-hydroxybutyl
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/C18H32N2O13P2/c1-3-4-10-29-34(24,25)31-12-13-15(3
3-35(26,27)30-11-6-5-9-21)16(28-2)17(32-13)20-8-7-14(22)19-18(20)23/h7-8,13,15
-17,21H,3-6,9-12H2,1-2H3,(H,24,25)(H,26,27)(H,19,22,23)/t13-,15?,16+,17-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QPLSMJGLMUGZRB-NHFRXMKASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -22, 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 "546.13796307"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H32N2O13P2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "546.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCOP(=O)(O)OCC1C(C(C(O1)N2C=CC(=O)NC2=O)OC)OP(=O)(O)OCCC
CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCOP(=O)(O)OC[C@@H]1C([C@@H]([C@@H](O1)N2C=CC(=O)NC2=O)O
C)OP(=O)(O)OCCCCO"
},
{
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 { 2, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "546.13796307"
}
},
count {
heavy-atom 35,
atom-chiral 4,
atom-chiral-def 3,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}