PC-Compounds ::= {
{
id {
id cid 66848026
},
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
},
element {
p,
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
},
charge {
{
aid 1,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
10,
10,
11,
11,
12,
13,
15,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
29,
30,
33,
33,
34,
34,
35,
35,
36,
36
},
aid2 {
8,
9,
14,
23,
27,
24,
28,
21,
49,
22,
50,
25,
51,
26,
52,
29,
30,
29,
55,
30,
56,
31,
32,
37,
38,
27,
31,
33,
28,
32,
34,
31,
37,
57,
32,
38,
58,
23,
25,
39,
24,
26,
40,
29,
41,
30,
42,
27,
43,
28,
44,
45,
46,
47,
48,
35,
53,
36,
54,
37,
59,
38,
60
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 21,
above 4,
top 25,
bottom 23,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 5,
top 26,
bottom 24,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 2,
top 21,
bottom 29,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 3,
top 22,
bottom 30,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 6,
top 27,
bottom 21,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 7,
top 28,
bottom 22,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 2,
top 17,
bottom 25,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 3,
top 18,
bottom 26,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 8,
top 10,
bottom 23,
below 47,
parity any,
type tetrahedral
},
tetrahedral {
center 30,
above 9,
top 11,
bottom 24,
below 48,
parity any,
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
},
conformers {
{
x {
{ 68909, 10, -4 },
{ 101369, 10, -4 },
{ 50298, 10, -4 },
{ 9561, 10, -3 },
{ 3133, 10, -3 },
{ 11689, 10, -3 },
{ 24608, 10, -4 },
{ 78854, 10, -4 },
{ 63031, 10, -4 },
{ 80665, 10, -4 },
{ 49019, 10, -4 },
{ 110504, 10, -4 },
{ 59529, 10, -4 },
{ 64842, 10, -4 },
{ 145145, 10, -4 },
{ 42208, 10, -4 },
{ 119164, 10, -4 },
{ 42208, 10, -4 },
{ 127825, 10, -4 },
{ 50868, 10, -4 },
{ 99677, 10, -4 },
{ 37208, 10, -4 },
{ 94677, 10, -4 },
{ 47208, 10, -4 },
{ 109459, 10, -4 },
{ 34118, 10, -4 },
{ 110504, 10, -4 },
{ 42208, 10, -4 },
{ 84732, 10, -4 },
{ 53086, 10, -4 },
{ 119164, 10, -4 },
{ 50868, 10, -4 },
{ 127825, 10, -4 },
{ 33548, 10, -4 },
{ 136485, 10, -4 },
{ 33548, 10, -4 },
{ 136485, 10, -4 },
{ 42208, 10, -4 },
{ 93486, 10, -4 },
{ 31085, 10, -4 },
{ 92456, 10, -4 },
{ 53332, 10, -4 },
{ 107854, 10, -4 },
{ 33148, 10, -4 },
{ 11018, 10, -3 },
{ 36684, 10, -4 },
{ 78566, 10, -4 },
{ 4692, 10, -3 },
{ 99254, 10, -4 },
{ 25164, 10, -4 },
{ 115601, 10, -4 },
{ 2, 10, 0 },
{ 127825, 10, -4 },
{ 28179, 10, -4 },
{ 84309, 10, -4 },
{ 52663, 10, -4 },
{ 127825, 10, -4 },
{ 56238, 10, -4 },
{ 141854, 10, -4 },
{ 28179, 10, -4 }
},
y {
{ -1748, 10, -3 },
{ -30911, 10, -4 },
{ 7166, 10, -4 },
{ -5684, 10, -4 },
{ -10435, 10, -4 },
{ -10207, 10, -4 },
{ 10256, 10, -4 },
{ -16435, 10, -4 },
{ -939, 10, -3 },
{ -3366, 10, -3 },
{ -1957, 10, -3 },
{ -46844, 10, -4 },
{ 23044, 10, -4 },
{ -26615, 10, -4 },
{ -46844, 10, -4 },
{ 53044, 10, -4 },
{ -31844, 10, -4 },
{ 23044, 10, -4 },
{ -46844, 10, -4 },
{ 38044, 10, -4 },
{ -14819, 10, -4 },
{ -2345, 10, -4 },
{ -2348, 10, -3 },
{ -2345, 10, -4 },
{ -16898, 10, -4 },
{ 7166, 10, -4 },
{ -26844, 10, -4 },
{ 13044, 10, -4 },
{ -24525, 10, -4 },
{ -10435, 10, -4 },
{ -41844, 10, -4 },
{ 28044, 10, -4 },
{ -26844, 10, -4 },
{ 28044, 10, -4 },
{ -31844, 10, -4 },
{ 38044, 10, -4 },
{ -41844, 10, -4 },
{ 43044, 10, -4 },
{ -14495, 10, -4 },
{ -1375, 10, -4 },
{ -29268, 10, -4 },
{ -1375, 10, -4 },
{ -1091, 10, -3 },
{ 13289, 10, -4 },
{ -33035, 10, -4 },
{ 15858, 10, -4 },
{ -25173, 10, -4 },
{ -11083, 10, -4 },
{ -668, 10, -4 },
{ -9787, 10, -4 },
{ -4143, 10, -4 },
{ 6107, 10, -4 },
{ -20644, 10, -4 },
{ 24944, 10, -4 },
{ -38676, 10, -4 },
{ -24586, 10, -4 },
{ -53044, 10, -4 },
{ 41144, 10, -4 },
{ -28744, 10, -4 },
{ 41144, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
33,
34,
35,
36
},
aid2 {
31,
33,
32,
34,
31,
37,
32,
38,
4,
5,
29,
30,
6,
7,
17,
18,
10,
11,
35,
36,
37,
38
}
}
}
}
}
},
charge 1,
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 { 992, 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 15
},
{
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 8
},
{
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 8
},
{
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 '00000371E07BBC020000000000000000000000000001224000002040
00000000000000000000001E00100820000814F18007010803C007108840215650808000000002
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 "bis[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydro
xy-tetrahydrofuran-2-yl]-hydroxy-methoxy]-oxo-phosphonium"
},
{
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 "bis[[(2S,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydro
xy-2-oxolanyl]-hydroxymethoxy]-oxophosphonium"
},
{
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 "bis[[(2S,3S,4R,5R)-5-(2,4-diox
opyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethoxy]-oxophosphanium"
},
{
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 "bis[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydro
xyoxolan-2-yl]-hydroxymethoxy]-oxophosphanium"
},
{
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 "bis[[(2S,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl
]-3,4-bis(oxidanyl)oxolan-2-yl]-oxidanyl-methoxy]-oxidanylidene-phosphanium"
},
{
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 "bis[[(2S,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydr
oxy-tetrahydrofuran-2-yl]-hydroxy-methoxy]-keto-phosphonium"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H21N4O15P/c23-5-1-3-21(17(31)19-5)13-9(27)7(25
)11(34-13)15(29)36-38(33)37-16(30)12-8(26)10(28)14(35-12)22-4-2-6(24)20-18(22)
32/h1-4,7-16,25-30H,(H-,19,20,23,24,31,32)/p+1/t7-,8-,9+,10+,11-,12-,13+,14+,1
5?,16?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MTGDDOIQABVNEP-ICDQQLAQSA-O"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -48, 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 "565.08192801"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H22N4O15P+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "565.4"
},
{
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)C(O)O[P+](=O)OC(C3C(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)C(O)O[P+](=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 { 274, 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 "565.08192801"
}
},
count {
heavy-atom 38,
atom-chiral 10,
atom-chiral-def 8,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}